Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96069.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= 96071. 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=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00593 SCF Done: E(RwB97XD) = -1794.98696471 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09277 -24.86135 -24.84876 -19.27900 -14.55817 Alpha occ. eigenvalues -- -14.49520 -14.46472 -14.45843 -14.45612 -10.40779 Alpha occ. eigenvalues -- -10.40334 -10.39104 -10.38199 -10.37961 -10.36094 Alpha occ. eigenvalues -- -10.36006 -10.35472 -10.35240 -10.34728 -10.34603 Alpha occ. eigenvalues -- -10.33780 -10.33451 -10.33108 -10.32929 -10.32734 Alpha occ. eigenvalues -- -10.32480 -10.32438 -10.32369 -10.31825 -10.31769 Alpha occ. eigenvalues -- -10.29383 -8.11239 -6.06144 -6.05781 -6.05475 Alpha occ. eigenvalues -- -1.34719 -1.33981 -1.20376 -1.14600 -1.08622 Alpha occ. eigenvalues -- -1.02240 -1.01361 -0.98714 -0.98394 -0.96034 Alpha occ. eigenvalues -- -0.93194 -0.91459 -0.90278 -0.87703 -0.87009 Alpha occ. eigenvalues -- -0.86906 -0.84939 -0.83220 -0.77491 -0.75645 Alpha occ. eigenvalues -- -0.74004 -0.73888 -0.73647 -0.72549 -0.70602 Alpha occ. eigenvalues -- -0.69925 -0.68660 -0.66424 -0.65555 -0.64406 Alpha occ. eigenvalues -- -0.63862 -0.63433 -0.61676 -0.61303 -0.59433 Alpha occ. eigenvalues -- -0.58985 -0.58142 -0.57198 -0.56776 -0.56334 Alpha occ. eigenvalues -- -0.55833 -0.55062 -0.54352 -0.54016 -0.53432 Alpha occ. eigenvalues -- -0.52922 -0.52667 -0.52488 -0.52092 -0.51460 Alpha occ. eigenvalues -- -0.50480 -0.49474 -0.49137 -0.48247 -0.47871 Alpha occ. eigenvalues -- -0.46608 -0.46166 -0.45913 -0.45299 -0.45260 Alpha occ. eigenvalues -- -0.45014 -0.44801 -0.44446 -0.43881 -0.43467 Alpha occ. eigenvalues -- -0.41814 -0.41407 -0.38900 -0.38070 -0.37909 Alpha occ. eigenvalues -- -0.37637 -0.36502 -0.35981 -0.35569 -0.35025 Alpha occ. eigenvalues -- -0.34462 -0.32927 -0.30514 Alpha virt. eigenvalues -- -0.00138 0.03541 0.04842 0.05181 0.05962 Alpha virt. eigenvalues -- 0.06698 0.07839 0.11028 0.11097 0.11708 Alpha virt. eigenvalues -- 0.15152 0.15723 0.17008 0.17855 0.18262 Alpha virt. eigenvalues -- 0.19305 0.19729 0.20159 0.20766 0.21806 Alpha virt. eigenvalues -- 0.21951 0.22443 0.22600 0.22954 0.23998 Alpha virt. eigenvalues -- 0.24387 0.24539 0.24853 0.25635 0.26023 Alpha virt. eigenvalues -- 0.26257 0.26892 0.27546 0.28128 0.28487 Alpha virt. eigenvalues -- 0.28984 0.29346 0.29636 0.30900 0.31873 Alpha virt. eigenvalues -- 0.32507 0.32678 0.33228 0.34321 0.34810 Alpha virt. eigenvalues -- 0.36354 0.37275 0.37730 0.37829 0.39486 Alpha virt. eigenvalues -- 0.40348 0.40899 0.41836 0.42773 0.44141 Alpha virt. eigenvalues -- 0.45003 0.45451 0.46179 0.47729 0.48133 Alpha virt. eigenvalues -- 0.50877 0.51329 0.51708 0.52687 0.55830 Alpha virt. eigenvalues -- 0.56145 0.57419 0.57772 0.58367 0.59336 Alpha virt. eigenvalues -- 0.59442 0.59663 0.60128 0.60780 0.61729 Alpha virt. eigenvalues -- 0.61856 0.62402 0.62578 0.62746 0.63954 Alpha virt. eigenvalues -- 0.64177 0.65001 0.65190 0.65841 0.65989 Alpha virt. eigenvalues -- 0.66119 0.66614 0.67094 0.67423 0.68019 Alpha virt. eigenvalues -- 0.68719 0.68757 0.69505 0.69806 0.70685 Alpha virt. eigenvalues -- 0.71354 0.72464 0.72895 0.73303 0.73634 Alpha virt. eigenvalues -- 0.74047 0.74207 0.74315 0.74535 0.75642 Alpha virt. eigenvalues -- 0.76353 0.77665 0.78836 0.79480 0.80289 Alpha virt. eigenvalues -- 0.80730 0.81299 0.82317 0.82630 0.83607 Alpha virt. eigenvalues -- 0.84493 0.84992 0.85991 0.86329 0.86681 Alpha virt. eigenvalues -- 0.86921 0.87476 0.87627 0.88459 0.89052 Alpha virt. eigenvalues -- 0.89487 0.90270 0.90396 0.90894 0.91378 Alpha virt. eigenvalues -- 0.91862 0.92128 0.92565 0.93496 0.94047 Alpha virt. eigenvalues -- 0.94627 0.95180 0.95878 0.96055 0.96134 Alpha virt. eigenvalues -- 0.96759 0.97202 0.97833 0.98404 0.99053 Alpha virt. eigenvalues -- 1.00068 1.01267 1.01629 1.02623 1.03412 Alpha virt. eigenvalues -- 1.03536 1.04417 1.05920 1.06078 1.06610 Alpha virt. eigenvalues -- 1.07322 1.07718 1.08157 1.09655 1.10267 Alpha virt. eigenvalues -- 1.11740 1.12380 1.12926 1.15083 1.16529 Alpha virt. eigenvalues -- 1.17793 1.19385 1.20324 1.21143 1.21714 Alpha virt. eigenvalues -- 1.23111 1.23462 1.24511 1.24758 1.25719 Alpha virt. eigenvalues -- 1.26777 1.27418 1.28997 1.29639 1.30077 Alpha virt. eigenvalues -- 1.30881 1.30984 1.31959 1.33461 1.34851 Alpha virt. eigenvalues -- 1.35718 1.36704 1.37181 1.39025 1.39466 Alpha virt. eigenvalues -- 1.40047 1.40807 1.42538 1.43214 1.43936 Alpha virt. eigenvalues -- 1.44631 1.45145 1.45308 1.45924 1.46138 Alpha virt. eigenvalues -- 1.46474 1.46914 1.47580 1.48111 1.49323 Alpha virt. eigenvalues -- 1.50877 1.51159 1.51568 1.52420 1.53352 Alpha virt. eigenvalues -- 1.54046 1.55568 1.56427 1.57114 1.58272 Alpha virt. eigenvalues -- 1.59848 1.59917 1.60617 1.61447 1.62812 Alpha virt. eigenvalues -- 1.65128 1.66950 1.68455 1.70652 1.71083 Alpha virt. eigenvalues -- 1.72518 1.73600 1.75599 1.76809 1.78406 Alpha virt. eigenvalues -- 1.80099 1.81178 1.82877 1.83388 1.83761 Alpha virt. eigenvalues -- 1.84457 1.85055 1.85682 1.86594 1.87665 Alpha virt. eigenvalues -- 1.88364 1.88698 1.89067 1.89689 1.90073 Alpha virt. eigenvalues -- 1.90215 1.91223 1.92936 1.93629 1.94226 Alpha virt. eigenvalues -- 1.95283 1.96597 1.97037 1.98046 1.99502 Alpha virt. eigenvalues -- 1.99819 2.00539 2.00801 2.01490 2.01642 Alpha virt. eigenvalues -- 2.02190 2.02315 2.03277 2.04009 2.04796 Alpha virt. eigenvalues -- 2.05171 2.06051 2.06320 2.06733 2.08157 Alpha virt. eigenvalues -- 2.08927 2.09145 2.10449 2.12013 2.13368 Alpha virt. eigenvalues -- 2.13653 2.14413 2.14662 2.15101 2.16456 Alpha virt. eigenvalues -- 2.17090 2.17785 2.18603 2.19077 2.20032 Alpha virt. eigenvalues -- 2.20542 2.21138 2.22998 2.23619 2.24355 Alpha virt. eigenvalues -- 2.26151 2.26862 2.28983 2.29950 2.30762 Alpha virt. eigenvalues -- 2.31796 2.32647 2.32903 2.33660 2.34204 Alpha virt. eigenvalues -- 2.35408 2.35642 2.36140 2.36766 2.37599 Alpha virt. eigenvalues -- 2.38186 2.39135 2.39401 2.40882 2.41295 Alpha virt. eigenvalues -- 2.43286 2.43608 2.43862 2.45335 2.45919 Alpha virt. eigenvalues -- 2.47154 2.48153 2.48358 2.49263 2.49662 Alpha virt. eigenvalues -- 2.50544 2.52346 2.53494 2.53963 2.54790 Alpha virt. eigenvalues -- 2.56022 2.57086 2.57214 2.58136 2.58577 Alpha virt. eigenvalues -- 2.59096 2.60672 2.61798 2.62178 2.63736 Alpha virt. eigenvalues -- 2.64646 2.65561 2.66086 2.66352 2.66810 Alpha virt. eigenvalues -- 2.67097 2.67782 2.68291 2.69500 2.69978 Alpha virt. eigenvalues -- 2.70210 2.72344 2.73138 2.74199 2.74331 Alpha virt. eigenvalues -- 2.75382 2.76896 2.77474 2.77920 2.78316 Alpha virt. eigenvalues -- 2.80206 2.81468 2.83127 2.83914 2.84447 Alpha virt. eigenvalues -- 2.85322 2.86536 2.87817 2.88513 2.90887 Alpha virt. eigenvalues -- 2.91535 2.92234 2.92908 2.94659 2.97199 Alpha virt. eigenvalues -- 2.98035 2.99851 2.99919 3.01864 3.03308 Alpha virt. eigenvalues -- 3.05544 3.06286 3.10148 3.13227 3.13660 Alpha virt. eigenvalues -- 3.14297 3.15400 3.17478 3.18864 3.21271 Alpha virt. eigenvalues -- 3.22161 3.26473 3.27711 3.27984 3.28326 Alpha virt. eigenvalues -- 3.32659 3.34030 3.35204 3.39208 3.40313 Alpha virt. eigenvalues -- 3.44369 3.44910 3.47403 3.48772 3.54497 Alpha virt. eigenvalues -- 3.55316 3.56060 3.56559 3.58626 3.60723 Alpha virt. eigenvalues -- 3.62590 3.64814 3.65761 3.87083 3.89152 Alpha virt. eigenvalues -- 3.92829 4.04485 4.11860 4.14777 4.17090 Alpha virt. eigenvalues -- 4.17356 4.18749 4.22702 4.23858 4.24082 Alpha virt. eigenvalues -- 4.26203 4.27881 4.31825 4.36641 4.40626 Alpha virt. eigenvalues -- 4.45302 4.45531 4.50255 4.51283 4.52579 Alpha virt. eigenvalues -- 4.52874 4.57182 4.61153 4.68912 4.72601 Alpha virt. eigenvalues -- 4.72682 4.84946 4.94904 4.99852 5.40798 Alpha virt. eigenvalues -- 5.80420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.362722 -0.000074 -0.000000 0.000013 0.000033 -0.083732 2 F -0.000074 9.113693 -0.000001 0.000014 -0.001049 -0.000000 3 F -0.000000 -0.000001 9.083101 0.000000 -0.000000 -0.000000 4 O 0.000013 0.000014 0.000000 8.212918 -0.004874 0.003403 5 N 0.000033 -0.001049 -0.000000 -0.004874 6.742953 0.000017 6 N -0.083732 -0.000000 -0.000000 0.003403 0.000017 6.847729 7 N -0.000002 -0.000005 -0.000000 -0.014350 0.268955 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.076852 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002425 0.000880 0.000000 0.228279 -0.041365 -0.002999 11 C -0.060274 -0.005631 -0.000000 -0.063411 0.003579 -0.063225 12 C 0.002641 -0.001862 -0.000000 -0.043346 0.236532 -0.003845 13 C -0.000190 -0.057980 0.000027 -0.056504 -0.010970 0.000058 14 C 0.002933 0.000084 -0.000000 -0.002625 -0.000081 -0.005317 15 C 0.303993 -0.000024 0.000000 -0.003273 0.000351 0.459282 16 C -0.000062 0.269195 0.003226 0.002979 -0.000226 -0.000002 17 C 0.000004 0.002837 0.003099 -0.006087 0.000653 0.000002 18 C -0.083171 -0.000000 -0.000000 0.000310 -0.000004 0.440424 19 C -0.000001 -0.037410 -0.036320 -0.000047 -0.000020 0.000000 20 C -0.000000 -0.000028 -0.039998 0.000997 0.000005 0.000000 21 C -0.000002 0.000376 0.000000 -0.000178 0.386213 -0.000000 22 C 0.315544 0.000000 0.000000 -0.000012 -0.000001 -0.110278 23 C -0.000000 0.002512 0.287854 -0.000015 0.000020 0.000000 24 C 0.003076 0.000000 -0.000000 0.000023 -0.000000 -0.067883 25 C 0.000000 -0.000001 0.000000 0.000175 -0.113438 -0.000000 26 C 0.000204 0.000000 0.000000 0.000000 0.000000 0.004429 27 C 0.000145 -0.000000 0.000000 -0.000115 0.000000 -0.006552 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000807 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001269 0.012187 0.000000 0.003078 -0.000009 0.003737 33 H -0.001677 0.000169 0.000000 -0.000438 -0.035569 0.002246 34 H 0.001689 0.010877 0.000000 0.003397 -0.033144 0.000187 35 H 0.000206 -0.000001 -0.000000 0.007151 -0.000002 0.006756 36 H -0.000158 0.000005 0.000000 -0.000400 -0.000001 0.000234 37 H 0.000929 -0.000000 0.000000 0.000204 0.000001 -0.000309 38 H 0.000010 0.000001 0.000000 0.292987 -0.007358 0.000008 39 H 0.000000 -0.000018 -0.000019 0.019931 0.000043 -0.000000 40 H 0.000000 -0.000603 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000994 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001366 -0.000000 0.000000 -0.042584 -0.000000 43 H -0.028316 0.000000 -0.000000 -0.000000 0.000000 0.003724 44 H 0.000000 -0.000000 0.000000 0.000003 0.004665 -0.000000 45 H -0.000019 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000106 -0.000000 -0.000000 0.000507 -0.000000 0.015488 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 -0.002425 -0.060274 0.002641 2 F -0.000005 0.000012 0.000000 0.000880 -0.005631 -0.001862 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014350 -0.000011 -0.000000 0.228279 -0.063411 -0.043346 5 N 0.268955 -0.076852 0.000000 -0.041365 0.003579 0.236532 6 N 0.000002 0.000000 -0.000000 -0.002999 -0.063225 -0.003845 7 N 6.816476 -0.063992 -0.000000 -0.000477 0.000051 -0.055189 8 N -0.063992 6.716495 0.000000 -0.000130 0.000000 0.005182 9 N -0.000000 0.000000 6.677927 -0.000000 0.000000 0.000000 10 C -0.000477 -0.000130 -0.000000 4.913354 0.354579 0.339199 11 C 0.000051 0.000000 0.000000 0.354579 5.119955 -0.051528 12 C -0.055189 0.005182 0.000000 0.339199 -0.051528 5.028282 13 C -0.001060 -0.000647 -0.000000 0.282860 -0.067004 -0.068050 14 C -0.000001 -0.000000 -0.000000 -0.043854 0.353894 0.004919 15 C -0.000017 0.000000 0.000000 -0.040380 0.320336 -0.007761 16 C 0.000027 -0.000178 0.000000 -0.049883 0.000140 -0.004964 17 C 0.000791 -0.000129 -0.000000 -0.040938 -0.003379 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-0.000000 -0.000000 0.000000 0.000118 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 -0.000089 -0.000000 -0.000000 0.000000 0.000000 43 H 0.475335 -0.000000 0.001847 -0.000008 -0.000001 0.000000 44 H -0.000000 0.500261 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001847 -0.000000 0.547721 -0.000121 -0.003821 0.000014 46 H -0.000008 -0.000000 -0.000121 0.513039 0.000012 -0.003655 47 H -0.000001 0.000000 -0.003821 0.000012 0.519617 -0.000123 48 H 0.000000 0.000000 0.000014 -0.003655 -0.000123 0.518832 Mulliken charges: 1 1 S 0.267109 2 F -0.309522 3 F -0.298404 4 O -0.580687 5 N -0.276473 6 N -0.444280 7 N -0.321924 8 N -0.490458 9 N -0.492332 10 C 0.246290 11 C -0.131061 12 C -0.104493 13 C -0.006461 14 C -0.357808 15 C 0.046506 16 C 0.335319 17 C -0.145872 18 C 0.250465 19 C -0.244422 20 C -0.189824 21 C 0.261058 22 C -0.382775 23 C 0.372448 24 C 0.068568 25 C 0.205708 26 C -0.155693 27 C -0.146385 28 C -0.120406 29 C -0.115925 30 C 0.052668 31 C 0.257760 32 H 0.141744 33 H 0.186528 34 H 0.165586 35 H 0.163400 36 H 0.132459 37 H 0.134298 38 H 0.347246 39 H 0.158867 40 H 0.174102 41 H 0.160894 42 H 0.187970 43 H 0.187676 44 H 0.168790 45 H 0.142081 46 H 0.168132 47 H 0.165372 48 H 0.166159 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.267109 2 F -0.309522 3 F -0.298404 4 O -0.233441 5 N -0.276473 6 N -0.444280 7 N -0.321924 8 N -0.490458 9 N -0.492332 10 C 0.246290 11 C 0.010683 12 C 0.247622 13 C -0.006461 14 C 0.072349 15 C 0.046506 16 C 0.335319 17 C 0.012995 18 C 0.250465 19 C -0.070320 20 C -0.028931 21 C 0.449028 22 C -0.195099 23 C 0.372448 24 C 0.068568 25 C 0.374498 26 C -0.013611 27 C 0.021747 28 C 0.044965 29 C 0.050234 30 C 0.052668 31 C 0.257760 Electronic spatial extent (au): = 17230.3777 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4816 Y= -2.9757 Z= 4.3654 Tot= 6.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.4689 YY= -189.2878 ZZ= -167.2635 XY= -5.0202 XZ= 24.1327 YZ= -5.6467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1288 YY= 11.0522 ZZ= 33.0766 XY= -5.0202 XZ= 24.1327 YZ= -5.6467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -539.3990 YYY= 15.9676 ZZZ= -45.1047 XYY= 8.9053 XXY= -142.6814 XXZ= 201.6485 XZZ= -29.5450 YZZ= 15.3243 YYZ= -36.0613 XYZ= 20.4975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24713.4614 YYYY= -2840.4199 ZZZZ= -1937.5538 XXXY= -655.5883 XXXZ= 1507.4283 YYYX= 360.1281 YYYZ= 95.0236 ZZZX= 35.2607 ZZZY= 180.0243 XXYY= -3831.6959 XXZZ= -3353.8965 YYZZ= -791.6447 XXYZ= 94.8953 YYXZ= 55.7547 ZZXY= -27.1193 N-N= 3.106675859423D+03 E-N=-1.041400514605D+04 KE= 1.781682265354D+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 0.000531096 0.000240939 -0.000669261 2 9 -0.000161654 -0.000023764 -0.000758471 3 9 -0.001290927 -0.000127990 -0.000325617 4 8 0.000668825 0.000642512 -0.000855040 5 7 -0.001138755 0.000493948 0.000466239 6 7 0.000410019 0.000124207 -0.000857863 7 7 -0.000496826 0.000712205 0.000203506 8 7 -0.000197028 0.000629743 -0.000585297 9 7 0.000534335 0.000189501 -0.000249231 10 6 -0.000669523 -0.000388462 0.001049854 11 6 -0.000276742 -0.000006404 0.000280627 12 6 0.000166213 -0.000641586 0.000433839 13 6 0.000135563 0.000062232 -0.000243230 14 6 -0.000098682 -0.000018317 0.000235514 15 6 -0.000959009 -0.000390117 0.001096782 16 6 0.000160814 -0.000157511 0.000904005 17 6 0.000341562 0.000003180 0.000103658 18 6 0.000087328 -0.000052257 0.000420136 19 6 -0.000416129 -0.000031837 0.000024298 20 6 -0.000554793 0.000053545 -0.000456756 21 6 0.001012992 -0.002325640 0.001461592 22 6 0.000102614 -0.000052905 0.000042754 23 6 0.001915378 0.000145108 0.000551808 24 6 -0.000231436 0.000032907 0.000051919 25 6 0.000654711 0.000796494 -0.001632247 26 6 0.000227306 -0.000322474 0.000647696 27 6 0.000136272 0.000008632 -0.000065276 28 6 0.000745683 -0.000049978 0.000367187 29 6 -0.000043470 0.000441135 -0.001146138 30 6 -0.000335512 -0.000115332 0.000163247 31 6 -0.000928557 -0.000290116 0.000355672 32 1 0.000219369 0.000001886 -0.000259565 33 1 -0.000178654 0.000184340 0.000215587 34 1 0.000122537 0.000225583 -0.000147741 35 1 -0.000069263 -0.000267103 -0.000209646 36 1 0.000074942 -0.000024891 -0.000026724 37 1 -0.000066550 0.000060791 -0.000003181 38 1 -0.000330262 -0.000087638 -0.000273119 39 1 -0.000330295 0.000087765 -0.000199566 40 1 0.000038224 -0.000013781 0.000130524 41 1 0.000171035 0.000026171 -0.000124213 42 1 0.000174017 -0.000009370 0.000027053 43 1 -0.000022245 -0.000087780 0.000157170 44 1 0.000042556 0.000045129 -0.000152677 45 1 0.000129739 0.000168933 -0.000157843 46 1 0.000445046 0.000258690 -0.000229417 47 1 -0.000204538 -0.000116806 0.000233638 48 1 -0.000247324 -0.000033516 0.000003814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325640 RMS 0.000514331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964149 RMS 0.000330741 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=-1.79309998D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04339712 RMS(Int)= 0.00052245 Iteration 2 RMS(Cart)= 0.00095244 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00045 0.00000 -0.00144 -0.00144 3.30252 R2 3.24638 -0.00039 0.00000 -0.00137 -0.00137 3.24502 R3 2.56060 -0.00076 0.00000 -0.00142 -0.00142 2.55918 R4 2.52750 0.00134 0.00000 0.00231 0.00231 2.52981 R5 2.65149 0.00126 0.00000 0.00279 0.00279 2.65427 R6 1.83721 -0.00001 0.00000 -0.00001 -0.00001 1.83720 R7 2.55584 0.00094 0.00000 0.00154 0.00154 2.55739 R8 2.73556 0.00030 0.00000 0.00079 0.00079 2.73635 R9 2.53819 -0.00121 0.00000 -0.00222 -0.00222 2.53597 R10 2.44617 0.00124 0.00000 0.00191 0.00191 2.44807 R11 2.60405 0.00084 0.00000 0.00179 0.00179 2.60584 R12 2.49908 -0.00045 0.00000 -0.00075 -0.00075 2.49833 R13 2.49408 0.00196 0.00000 0.00328 0.00328 2.49737 R14 2.55890 0.00082 0.00000 0.00167 0.00167 2.56057 R15 2.19080 0.00062 0.00000 0.00048 0.00048 2.19128 R16 2.94671 0.00038 0.00000 0.00140 0.00140 2.94811 R17 2.92662 0.00030 0.00000 0.00107 0.00107 2.92770 R18 2.90230 0.00007 0.00000 0.00024 0.00024 2.90255 R19 2.89486 0.00015 0.00000 0.00051 0.00051 2.89538 R20 2.84680 0.00041 0.00000 0.00128 0.00128 2.84809 R21 2.06837 -0.00031 0.00000 -0.00092 -0.00092 2.06745 R22 2.06351 -0.00011 0.00000 -0.00033 -0.00033 2.06318 R23 2.05867 -0.00025 0.00000 -0.00072 -0.00072 2.05796 R24 2.63214 0.00020 0.00000 0.00044 0.00044 2.63258 R25 2.63539 0.00034 0.00000 0.00075 0.00075 2.63614 R26 2.06037 0.00000 0.00000 0.00001 0.00001 2.06038 R27 2.06488 -0.00005 0.00000 -0.00016 -0.00016 2.06473 R28 2.06478 -0.00008 0.00000 -0.00022 -0.00022 2.06456 R29 2.61437 0.00005 0.00000 0.00009 0.00009 2.61446 R30 2.62676 0.00012 0.00000 0.00027 0.00027 2.62703 R31 2.04691 -0.00006 0.00000 -0.00016 -0.00016 2.04674 R32 2.58391 -0.00007 0.00000 -0.00020 -0.00020 2.58371 R33 2.78823 0.00026 0.00000 0.00073 0.00073 2.78896 R34 2.61980 0.00003 0.00000 0.00005 0.00005 2.61985 R35 2.04529 0.00007 0.00000 0.00021 0.00021 2.04550 R36 2.61784 0.00007 0.00000 0.00014 0.00014 2.61798 R37 2.04672 0.00006 0.00000 0.00018 0.00018 2.04690 R38 2.04190 -0.00004 0.00000 -0.00011 -0.00011 2.04179 R39 2.04029 0.00011 0.00000 0.00030 0.00030 2.04059 R40 2.64413 0.00056 0.00000 0.00123 0.00123 2.64536 R41 2.64447 0.00073 0.00000 0.00160 0.00160 2.64607 R42 2.04113 0.00014 0.00000 0.00039 0.00039 2.04152 R43 2.61823 -0.00010 0.00000 -0.00021 -0.00021 2.61802 R44 2.05019 -0.00021 0.00000 -0.00060 -0.00060 2.04959 R45 2.61914 -0.00019 0.00000 -0.00041 -0.00041 2.61873 R46 2.04829 -0.00025 0.00000 -0.00069 -0.00069 2.04760 R47 2.64374 0.00052 0.00000 0.00113 0.00113 2.64487 R48 2.04881 -0.00004 0.00000 -0.00012 -0.00012 2.04868 R49 2.64303 0.00033 0.00000 0.00072 0.00072 2.64375 R50 2.04895 -0.00002 0.00000 -0.00006 -0.00006 2.04889 R51 2.71402 -0.00041 0.00000 -0.00103 -0.00103 2.71299 A1 1.55845 0.00059 0.00000 0.00182 0.00182 1.56027 A2 1.87784 0.00006 0.00000 0.00039 0.00039 1.87823 A3 2.09540 0.00005 0.00000 0.00050 0.00050 2.09590 A4 1.90896 0.00033 0.00000 0.00104 0.00104 1.91000 A5 2.27108 -0.00037 0.00000 -0.00117 -0.00117 2.26991 A6 1.95549 -0.00027 0.00000 -0.00041 -0.00041 1.95508 A7 1.78950 0.00083 0.00000 0.00282 0.00282 1.79232 A8 1.78867 0.00069 0.00000 0.00386 0.00386 1.79253 A9 1.87492 0.00029 0.00000 0.00282 0.00282 1.87774 A10 1.90145 0.00002 0.00000 0.00075 0.00075 1.90220 A11 1.93076 -0.00025 0.00000 -0.00252 -0.00252 1.92824 A12 1.92493 -0.00013 0.00000 -0.00010 -0.00010 1.92483 A13 1.90748 -0.00009 0.00000 -0.00105 -0.00105 1.90643 A14 1.92378 0.00016 0.00000 0.00015 0.00015 1.92393 A15 1.94117 0.00011 0.00000 0.00203 0.00202 1.94319 A16 1.95599 0.00019 0.00000 0.00337 0.00336 1.95935 A17 1.85677 -0.00007 0.00000 -0.00150 -0.00149 1.85528 A18 1.92366 -0.00004 0.00000 0.00141 0.00139 1.92506 A19 1.90601 -0.00018 0.00000 -0.00427 -0.00426 1.90174 A20 1.87740 -0.00004 0.00000 -0.00152 -0.00152 1.87588 A21 1.93398 -0.00012 0.00000 -0.00045 -0.00045 1.93354 A22 1.89845 -0.00018 0.00000 -0.00209 -0.00209 1.89636 A23 1.88031 0.00002 0.00000 -0.00023 -0.00023 1.88007 A24 1.89405 0.00029 0.00000 0.00249 0.00249 1.89654 A25 1.94716 0.00009 0.00000 0.00112 0.00112 1.94828 A26 1.90931 -0.00011 0.00000 -0.00098 -0.00098 1.90833 A27 2.14859 -0.00025 0.00000 -0.00103 -0.00103 2.14756 A28 2.10376 0.00023 0.00000 0.00087 0.00087 2.10463 A29 2.03083 0.00002 0.00000 0.00017 0.00017 2.03100 A30 1.91742 0.00052 0.00000 0.00364 0.00364 1.92106 A31 1.92912 0.00000 0.00000 -0.00020 -0.00020 1.92892 A32 1.92044 -0.00012 0.00000 -0.00097 -0.00097 1.91946 A33 1.90273 -0.00022 0.00000 -0.00100 -0.00100 1.90173 A34 1.89941 -0.00016 0.00000 -0.00057 -0.00057 1.89884 A35 1.89425 -0.00003 0.00000 -0.00097 -0.00097 1.89328 A36 1.98608 -0.00034 0.00000 -0.00107 -0.00107 1.98501 A37 2.11604 -0.00008 0.00000 -0.00048 -0.00049 2.11554 A38 2.18106 0.00043 0.00000 0.00156 0.00156 2.18262 A39 2.08232 -0.00006 0.00000 -0.00023 -0.00023 2.08209 A40 2.04158 0.00005 0.00000 0.00020 0.00020 2.04178 A41 2.15927 0.00000 0.00000 0.00004 0.00004 2.15931 A42 2.13214 0.00000 0.00000 0.00012 0.00012 2.13226 A43 2.05324 0.00038 0.00000 0.00236 0.00236 2.05560 A44 2.09778 -0.00039 0.00000 -0.00246 -0.00246 2.09531 A45 2.00225 0.00007 0.00000 0.00035 0.00034 2.00260 A46 2.06900 0.00071 0.00000 0.00282 0.00282 2.07182 A47 2.21183 -0.00078 0.00000 -0.00312 -0.00312 2.20870 A48 2.04817 -0.00017 0.00000 -0.00081 -0.00081 2.04736 A49 2.11288 -0.00003 0.00000 -0.00033 -0.00033 2.11254 A50 2.12214 0.00020 0.00000 0.00114 0.00114 2.12328 A51 2.06896 -0.00025 0.00000 -0.00106 -0.00106 2.06790 A52 2.12213 -0.00008 0.00000 -0.00076 -0.00076 2.12137 A53 2.09210 0.00033 0.00000 0.00182 0.00182 2.09392 A54 1.93071 -0.00074 0.00000 -0.00309 -0.00309 1.92762 A55 2.13981 0.00024 0.00000 0.00071 0.00071 2.14052 A56 2.21266 0.00050 0.00000 0.00237 0.00237 2.21504 A57 1.92247 -0.00004 0.00000 -0.00067 -0.00068 1.92180 A58 2.11293 -0.00012 0.00000 -0.00054 -0.00054 2.11239 A59 2.24770 0.00016 0.00000 0.00121 0.00121 2.24891 A60 2.06983 -0.00014 0.00000 -0.00056 -0.00056 2.06927 A61 2.08636 -0.00025 0.00000 -0.00098 -0.00098 2.08537 A62 2.12700 0.00039 0.00000 0.00154 0.00154 2.12854 A63 2.12525 -0.00070 0.00000 -0.00282 -0.00282 2.12242 A64 2.08022 0.00066 0.00000 0.00262 0.00262 2.08284 A65 2.07772 0.00004 0.00000 0.00020 0.00020 2.07792 A66 2.00675 -0.00110 0.00000 -0.00457 -0.00457 2.00217 A67 2.12263 0.00046 0.00000 0.00173 0.00173 2.12437 A68 2.15379 0.00064 0.00000 0.00284 0.00284 2.15663 A69 2.10748 -0.00007 0.00000 -0.00024 -0.00025 2.10724 A70 2.09977 0.00018 0.00000 0.00104 0.00104 2.10081 A71 2.07583 -0.00011 0.00000 -0.00078 -0.00078 2.07505 A72 2.10492 0.00020 0.00000 0.00097 0.00097 2.10589 A73 2.07236 0.00041 0.00000 0.00271 0.00271 2.07507 A74 2.10590 -0.00061 0.00000 -0.00368 -0.00368 2.10222 A75 2.09066 -0.00029 0.00000 -0.00123 -0.00123 2.08944 A76 2.10245 -0.00019 0.00000 -0.00149 -0.00149 2.10096 A77 2.09006 0.00048 0.00000 0.00272 0.00272 2.09277 A78 2.09290 -0.00052 0.00000 -0.00234 -0.00234 2.09057 A79 2.10093 0.00001 0.00000 -0.00042 -0.00042 2.10050 A80 2.08936 0.00052 0.00000 0.00276 0.00276 2.09211 A81 2.09263 0.00065 0.00000 0.00265 0.00265 2.09528 A82 2.09353 -0.00022 0.00000 -0.00091 -0.00091 2.09262 A83 2.09702 -0.00043 0.00000 -0.00173 -0.00173 2.09529 A84 3.14024 0.00000 0.00000 0.00028 0.00028 3.14052 A85 3.14086 -0.00001 0.00000 -0.00033 -0.00033 3.14054 D1 0.00697 -0.00002 0.00000 -0.00036 -0.00036 0.00661 D2 -3.13308 -0.00010 0.00000 -0.00700 -0.00699 -3.14007 D3 -0.00645 0.00004 0.00000 0.00196 0.00196 -0.00449 D4 3.12260 0.00004 0.00000 0.00162 0.00162 3.12422 D5 -2.81356 -0.00028 0.00000 -0.01624 -0.01625 -2.82980 D6 -0.72837 -0.00027 0.00000 -0.01433 -0.01433 -0.74270 D7 1.38894 -0.00021 0.00000 -0.01524 -0.01524 1.37369 D8 3.03445 -0.00005 0.00000 -0.00072 -0.00073 3.03372 D9 0.01316 -0.00006 0.00000 -0.00356 -0.00357 0.00959 D10 -1.03732 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-0.00024 -0.00024 -0.00847 D29 3.13958 -0.00000 0.00000 0.00017 0.00017 3.13975 D30 -0.88913 -0.00009 0.00000 -0.03117 -0.03117 -0.92030 D31 1.27301 0.00008 0.00000 -0.02532 -0.02531 1.24769 D32 -2.96286 0.00010 0.00000 -0.02624 -0.02624 -2.98910 D33 -2.95924 -0.00021 0.00000 -0.03369 -0.03370 -2.99293 D34 -0.79711 -0.00004 0.00000 -0.02784 -0.02784 -0.82494 D35 1.25021 -0.00002 0.00000 -0.02876 -0.02876 1.22145 D36 1.20642 -0.00027 0.00000 -0.03314 -0.03314 1.17328 D37 -2.91463 -0.00010 0.00000 -0.02728 -0.02728 -2.94191 D38 -0.86731 -0.00008 0.00000 -0.02821 -0.02821 -0.89552 D39 1.24007 -0.00024 0.00000 -0.01864 -0.01864 1.22144 D40 -0.84327 -0.00013 0.00000 -0.01736 -0.01736 -0.86064 D41 -2.94806 -0.00023 0.00000 -0.01848 -0.01848 -2.96655 D42 -2.98929 0.00005 0.00000 -0.01482 -0.01482 -3.00411 D43 1.21055 0.00016 0.00000 -0.01354 -0.01354 1.19701 D44 -0.89424 0.00005 0.00000 -0.01466 -0.01466 -0.90891 D45 -0.88149 -0.00005 0.00000 -0.01610 -0.01610 -0.89759 D46 -2.96484 0.00007 0.00000 -0.01482 -0.01482 -2.97966 D47 1.21356 -0.00004 0.00000 -0.01594 -0.01594 1.19761 D48 -3.04800 -0.00009 0.00000 -0.04715 -0.04715 -3.09514 D49 0.09296 -0.00008 0.00000 -0.04699 -0.04699 0.04597 D50 1.17427 -0.00024 0.00000 -0.04845 -0.04845 1.12582 D51 -1.96796 -0.00024 0.00000 -0.04829 -0.04829 -2.01625 D52 -0.94395 -0.00012 0.00000 -0.04775 -0.04775 -0.99169 D53 2.19701 -0.00012 0.00000 -0.04759 -0.04759 2.14942 D54 1.11582 0.00015 0.00000 0.00548 0.00548 1.12130 D55 -0.98463 0.00009 0.00000 0.00450 0.00450 -0.98013 D56 -3.07650 0.00020 0.00000 0.00645 0.00645 -3.07004 D57 -1.06457 -0.00015 0.00000 -0.00136 -0.00136 -1.06593 D58 3.11816 -0.00021 0.00000 -0.00235 -0.00235 3.11582 D59 1.02630 -0.00010 0.00000 -0.00039 -0.00039 1.02591 D60 -3.12340 0.00003 0.00000 0.00223 0.00223 -3.12117 D61 1.05933 -0.00003 0.00000 0.00125 0.00125 1.06058 D62 -1.03253 0.00008 0.00000 0.00320 0.00320 -1.02933 D63 1.92321 -0.00002 0.00000 0.00457 0.00457 1.92778 D64 -1.21666 -0.00011 0.00000 -0.00284 -0.00285 -1.21951 D65 -2.18808 0.00024 0.00000 0.01070 0.01070 -2.17738 D66 0.95523 0.00015 0.00000 0.00329 0.00329 0.95852 D67 -0.11171 -0.00002 0.00000 0.00544 0.00544 -0.10627 D68 3.03160 -0.00011 0.00000 -0.00197 -0.00197 3.02962 D69 0.00127 -0.00008 0.00000 -0.00343 -0.00343 -0.00217 D70 3.13598 -0.00001 0.00000 -0.00053 -0.00053 3.13545 D71 -3.13971 -0.00008 0.00000 -0.00359 -0.00359 3.13989 D72 -0.00500 -0.00001 0.00000 -0.00068 -0.00068 -0.00568 D73 -3.13832 0.00002 0.00000 0.00072 0.00072 -3.13760 D74 0.01189 -0.00004 0.00000 -0.00204 -0.00204 0.00984 D75 0.00268 0.00002 0.00000 0.00087 0.00087 0.00355 D76 -3.13030 -0.00004 0.00000 -0.00189 -0.00190 -3.13220 D77 3.13809 0.00007 0.00000 0.00318 0.00318 3.14127 D78 -0.00155 0.00006 0.00000 0.00245 0.00245 0.00090 D79 0.00323 0.00001 0.00000 0.00035 0.00035 0.00357 D80 -3.13641 -0.00001 0.00000 -0.00039 -0.00039 -3.13680 D81 0.00120 -0.00002 0.00000 -0.00072 -0.00072 0.00048 D82 -3.14144 -0.00001 0.00000 -0.00058 -0.00058 3.14117 D83 3.13397 0.00005 0.00000 0.00213 0.00212 3.13609 D84 -0.00867 0.00005 0.00000 0.00227 0.00227 -0.00640 D85 0.00502 -0.00006 0.00000 -0.00320 -0.00320 0.00182 D86 -3.12278 -0.00005 0.00000 -0.00281 -0.00280 -3.12559 D87 3.13044 0.00000 0.00000 0.00026 0.00025 3.13069 D88 0.00263 0.00001 0.00000 0.00065 0.00065 0.00328 D89 -2.94443 0.00004 0.00000 0.00315 0.00315 -2.94128 D90 0.19943 0.00005 0.00000 0.00363 0.00363 0.20306 D91 0.21389 -0.00001 0.00000 -0.00040 -0.00040 0.21349 D92 -2.92543 -0.00001 0.00000 0.00008 0.00008 -2.92536 D93 3.14106 0.00001 0.00000 0.00052 0.00052 3.14158 D94 0.00103 -0.00000 0.00000 -0.00016 -0.00016 0.00087 D95 -0.00250 0.00003 0.00000 0.00126 0.00126 -0.00125 D96 3.14066 0.00001 0.00000 0.00057 0.00057 3.14123 D97 3.14002 -0.00001 0.00000 -0.00034 -0.00034 3.13968 D98 -0.00315 0.00001 0.00000 0.00035 0.00035 -0.00280 D99 -0.00054 -0.00001 0.00000 -0.00048 -0.00048 -0.00103 D100 3.13947 0.00001 0.00000 0.00021 0.00021 3.13968 D101 -3.12909 -0.00001 0.00000 -0.00027 -0.00027 -3.12935 D102 0.02756 -0.00004 0.00000 -0.00168 -0.00168 0.02588 D103 0.01024 -0.00002 0.00000 -0.00074 -0.00074 0.00950 D104 -3.11630 -0.00005 0.00000 -0.00215 -0.00215 -3.11845 D105 3.13055 0.00001 0.00000 0.00057 0.00057 3.13112 D106 -0.01077 0.00004 0.00000 0.00186 0.00186 -0.00890 D107 -0.00884 0.00002 0.00000 0.00104 0.00104 -0.00780 D108 3.13303 0.00005 0.00000 0.00233 0.00233 3.13537 D109 -0.00455 -0.00000 0.00000 -0.00006 -0.00006 -0.00461 D110 -3.13937 -0.00001 0.00000 -0.00058 -0.00058 -3.13996 D111 3.12219 0.00003 0.00000 0.00135 0.00135 3.12354 D112 -0.01263 0.00002 0.00000 0.00082 0.00082 -0.01181 D113 0.00179 -0.00001 0.00000 -0.00055 -0.00055 0.00124 D114 -3.13868 0.00001 0.00000 0.00027 0.00027 -3.13841 D115 -3.14009 -0.00004 0.00000 -0.00186 -0.00186 3.14124 D116 0.00263 -0.00002 0.00000 -0.00104 -0.00104 0.00159 D117 -0.00265 0.00001 0.00000 0.00056 0.00056 -0.00209 D118 -3.14073 -0.00001 0.00000 -0.00034 -0.00034 -3.14107 D119 3.13222 0.00002 0.00000 0.00107 0.00107 3.13329 D120 -0.00585 0.00000 0.00000 0.00017 0.00017 -0.00569 D121 0.00402 -0.00000 0.00000 -0.00026 -0.00026 0.00376 D122 -3.14109 0.00001 0.00000 0.00064 0.00065 -3.14045 D123 -3.13869 -0.00002 0.00000 -0.00107 -0.00107 -3.13976 D124 -0.00062 -0.00000 0.00000 -0.00017 -0.00017 -0.00079 Item Value Threshold Converged? Maximum Force 0.001964 0.000002 NO RMS Force 0.000331 0.000001 NO Maximum Displacement 0.251575 0.000006 NO RMS Displacement 0.043427 0.000004 NO Predicted change in Energy=-9.194754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760154 -1.701214 2.611670 2 9 0 -3.552010 -1.051606 1.756197 3 9 0 -6.978769 -0.974546 -1.425387 4 8 0 -0.812137 0.238950 -1.251256 5 7 0 -2.108004 2.024970 0.710249 6 7 0 1.549101 -1.058956 0.262239 7 7 0 -1.811591 2.738324 -0.400928 8 7 0 -3.640526 3.583115 0.610607 9 7 0 8.609375 0.996245 -1.698234 10 6 0 -1.513637 -0.219899 -0.124224 11 6 0 -0.883432 -1.582244 0.300844 12 6 0 -1.368847 0.818130 1.016728 13 6 0 -2.996397 -0.432487 -0.463940 14 6 0 -0.823529 -2.560396 -0.876935 15 6 0 0.484657 -1.413136 0.910118 16 6 0 -3.941683 -0.832883 0.477785 17 6 0 -3.463795 -0.226546 -1.762057 18 6 0 2.654077 -0.985884 1.083936 19 6 0 -5.281445 -1.021698 0.188821 20 6 0 -4.799202 -0.404651 -2.104874 21 6 0 -3.204897 2.536564 1.289907 22 6 0 2.415213 -1.298964 2.393237 23 6 0 -5.687694 -0.799236 -1.117886 24 6 0 3.945943 -0.575889 0.499869 25 6 0 -2.759058 3.660241 -0.415587 26 6 0 5.145930 -0.706090 1.208878 27 6 0 3.974948 -0.040251 -0.793543 28 6 0 6.346813 -0.302019 0.648577 29 6 0 5.171112 0.365100 -1.363848 30 6 0 6.363152 0.237552 -0.642736 31 6 0 7.605477 0.656946 -1.227407 32 1 0 -1.538415 -1.995791 1.073448 33 1 0 -0.312845 1.073394 1.124908 34 1 0 -1.744827 0.430285 1.962343 35 1 0 -0.158107 -2.174991 -1.649881 36 1 0 -1.818226 -2.705792 -1.304984 37 1 0 -0.447027 -3.528757 -0.539121 38 1 0 -0.996154 1.188897 -1.345700 39 1 0 -2.746365 0.076617 -2.514700 40 1 0 -5.979940 -1.329607 0.956255 41 1 0 -5.151275 -0.241499 -3.116155 42 1 0 -3.637023 2.120577 2.188593 43 1 0 3.103640 -1.303387 3.225159 44 1 0 -2.807664 4.412452 -1.189486 45 1 0 5.150896 -1.138018 2.203749 46 1 0 3.045320 0.053916 -1.342172 47 1 0 7.272916 -0.406936 1.202320 48 1 0 5.187394 0.781912 -2.364621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443937 0.000000 3 F 8.758813 4.676654 0.000000 4 O 4.599840 4.268162 6.287308 0.000000 5 N 5.072098 3.555907 6.105931 2.952396 0.000000 6 N 2.560226 5.315382 8.693663 3.090416 4.804761 7 N 5.949715 4.695297 6.444739 2.822913 1.353310 8 N 7.162009 4.775024 6.005116 4.759177 2.187778 9 N 9.352103 12.807266 15.714602 9.462462 11.032737 10 C 3.853509 2.895285 5.668350 1.404581 2.467601 11 C 2.838211 3.085601 6.364143 2.393918 3.831342 12 C 3.663820 2.967983 6.375644 2.406061 1.448014 13 C 5.018039 2.370869 4.132493 2.416958 2.864796 14 C 3.926399 4.080985 6.379867 2.824284 5.019423 15 C 1.747617 4.140197 7.832604 3.013735 4.310732 16 C 5.235909 1.354261 3.586924 3.732622 3.403490 17 C 6.256666 3.614777 3.609418 2.740236 3.608294 18 C 2.536259 6.242737 9.954324 4.355225 5.646441 19 C 6.544681 2.334204 2.342819 4.861868 4.429989 20 C 7.404951 4.108760 2.353083 4.127902 4.590264 21 C 5.952096 3.634951 5.826047 4.178737 1.341979 22 C 1.717189 6.006226 10.145641 5.105222 5.860074 23 C 7.503192 3.589595 1.338718 4.986650 4.912474 24 C 3.984383 7.617345 11.100219 5.135146 6.592343 25 C 7.091850 5.248515 6.348772 4.024187 2.089375 26 C 4.710958 8.721989 12.410470 6.514900 7.767038 27 C 4.968820 8.011186 11.011633 4.817016 6.597638 28 C 6.084590 9.988763 13.502768 7.426478 8.769412 29 C 6.287364 9.372011 12.223668 5.985638 7.748714 30 C 6.763399 10.282375 13.419709 7.201047 8.762757 31 C 8.194990 11.675210 14.676553 8.428019 9.998885 32 H 2.781424 2.326413 6.073267 3.305419 4.077114 33 H 3.325693 3.925091 7.425134 2.567439 2.073652 34 H 3.352588 2.346147 6.390964 3.351678 2.059771 35 H 4.385030 4.937807 6.929135 2.532542 5.197306 36 H 4.795560 3.887565 5.444532 3.112331 5.150266 37 H 3.837275 4.587558 7.069168 3.851761 5.929895 38 H 5.205587 4.601523 6.362274 0.972205 2.482369 39 H 6.460343 4.490268 4.494974 2.316006 3.821502 40 H 6.950349 2.571388 2.606904 5.834351 5.128898 41 H 8.359649 5.191698 2.595340 4.747293 5.388854 42 H 5.841254 3.202646 5.814457 4.832501 2.128977 43 H 2.454905 6.820478 11.108136 6.144136 6.675625 44 H 8.034614 6.251962 6.817148 4.626453 3.130270 45 H 4.445470 8.714834 12.661995 7.027863 8.057708 46 H 4.892374 7.372029 10.077054 3.862962 5.886784 47 H 6.788040 10.858241 14.503019 8.473800 9.703502 48 H 7.108435 9.834638 12.328132 6.126072 8.013916 6 7 8 9 10 6 N 0.000000 7 N 5.114037 0.000000 8 N 6.971543 2.254303 0.000000 9 N 7.610176 10.644923 12.731172 0.000000 10 C 3.199021 2.986039 4.418886 10.316584 0.000000 11 C 2.488480 4.474513 5.863315 10.037843 1.560072 12 C 3.550651 2.427534 3.601473 10.342518 1.549271 13 C 4.645573 3.385525 4.206497 11.758346 1.535961 14 C 3.030084 5.411034 6.920332 10.114540 2.553576 15 C 1.295465 4.922014 6.486091 8.866773 2.546931 16 C 5.499662 4.250053 4.428248 12.868949 2.575572 17 C 5.469899 3.656899 4.491580 12.135103 2.546695 18 C 1.378949 6.001395 7.792422 6.865485 4.406385 19 C 6.831041 5.150287 4.906610 14.162908 3.864874 20 C 6.806782 4.659136 4.961718 13.487691 3.840839 21 C 6.048501 2.200212 1.321549 12.283266 3.529620 22 C 2.312770 6.478651 7.980253 7.770185 4.789347 23 C 7.371797 5.296465 5.136496 14.421052 4.329636 24 C 2.456557 6.704076 8.652404 5.389886 5.506653 25 C 6.425768 1.322059 1.354994 11.746631 4.085518 26 C 3.736017 7.928591 9.795766 4.831635 6.809066 27 C 2.834990 6.431070 8.549613 4.834326 5.532163 28 C 4.872397 8.769532 10.716466 3.508875 7.898774 29 C 4.217945 7.437577 9.586400 3.511668 6.823838 30 C 5.067051 8.552120 10.622488 2.595228 7.907081 31 C 6.468621 9.679688 11.764920 1.159575 9.227356 32 H 3.326931 4.965909 5.979740 10.936734 2.142154 33 H 2.959384 2.710426 4.199604 9.358531 2.162138 34 H 3.994766 3.304021 3.919337 10.996802 2.197715 35 H 2.795763 5.332407 7.098792 9.323509 2.826213 36 H 4.062898 5.518674 6.822069 11.072244 2.768868 37 H 3.275152 6.415407 7.880295 10.190074 3.501191 38 H 3.757210 1.989537 4.068431 9.613926 1.935071 39 H 5.239460 3.525127 4.781485 11.422136 2.705904 40 H 7.565802 5.980396 5.452262 15.010130 4.727234 41 H 7.548298 5.235006 5.549666 13.888772 4.710045 42 H 6.380921 3.227915 2.151527 12.897512 3.916085 43 H 3.354882 7.324167 8.729122 7.735711 5.806166 44 H 7.143193 2.101592 2.149836 11.928038 4.926253 45 H 4.092510 8.383709 10.105261 5.633971 7.118876 46 H 2.459937 5.628638 7.808273 5.654510 4.726781 47 H 5.837032 9.746349 11.635027 3.488302 8.888094 48 H 4.850399 7.527910 9.727842 3.492845 7.136304 11 12 13 14 15 11 C 0.000000 12 C 2.551452 0.000000 13 C 2.524175 2.530877 0.000000 14 C 1.532167 3.911236 3.069188 0.000000 15 C 1.507143 2.902652 3.868778 2.494216 0.000000 16 C 3.153689 3.104157 1.393101 3.813457 4.485097 17 C 3.570959 3.633428 1.394984 3.633359 4.913124 18 C 3.671899 4.409410 5.884728 4.291602 2.217913 19 C 4.435006 4.402138 2.448410 4.834919 5.824210 20 C 4.744203 4.796554 2.437939 4.686262 6.166554 21 C 4.830323 2.529570 3.454666 6.028691 5.418227 22 C 3.916556 4.549282 6.180595 4.772283 2.437154 23 C 5.070191 5.081820 2.793784 5.178788 6.525917 24 C 4.937126 5.518824 7.010390 5.346187 3.584659 25 C 5.613813 3.473012 4.099889 6.531113 6.165901 26 C 6.159981 6.693466 8.316890 6.589651 4.724049 27 C 5.213375 5.707017 6.990146 5.420652 4.119394 28 C 7.350940 7.805233 9.410116 7.670805 5.972257 29 C 6.574256 6.974485 8.255554 6.688149 5.504172 30 C 7.530935 7.929357 9.385205 7.715682 6.300225 31 C 8.911290 9.252060 10.685011 9.028968 7.717533 32 H 1.094048 2.819595 2.633095 2.152634 2.111631 33 H 2.838496 1.091789 3.463173 4.180024 2.620110 34 H 2.748246 1.089023 2.863155 4.225455 3.078308 35 H 2.163972 4.187538 3.535346 1.090307 2.747210 36 H 2.171378 4.243856 2.695061 1.092606 3.446869 37 H 2.164465 4.708062 4.011462 1.092518 2.728403 38 H 3.225374 2.420214 2.721647 3.782425 3.748612 39 H 3.761600 3.862432 2.127750 3.651495 4.938446 40 H 5.144685 5.087102 3.423931 5.609278 6.465301 41 H 5.629206 5.701780 3.422604 5.396367 7.024766 42 H 4.985654 2.866053 3.736907 6.262965 5.577623 43 H 4.952385 5.420437 7.181808 5.816348 3.497217 44 H 6.469941 4.456089 4.902599 7.256383 7.013216 45 H 6.342830 6.909600 8.601902 6.870773 4.850047 46 H 4.561974 5.062934 6.124558 4.692447 3.712417 47 H 8.289754 8.730137 10.403647 8.632098 6.868645 48 H 7.039095 7.376933 8.488921 7.036720 6.136602 16 17 18 19 20 16 C 0.000000 17 C 2.369159 0.000000 18 C 6.625321 6.790039 0.000000 19 C 1.383514 2.782452 7.985926 0.000000 20 C 2.754786 1.390165 8.127590 2.423704 0.000000 21 C 3.543384 4.125080 6.839419 4.264465 4.766245 22 C 6.655548 7.278686 1.367239 8.010921 8.548718 23 C 2.365555 2.385091 8.629485 1.386366 1.385374 24 C 7.891842 7.755163 1.475855 9.243385 9.126421 25 C 4.731266 4.173338 7.289519 5.352410 4.851724 26 C 9.117856 9.120514 2.510623 10.481902 10.487014 27 C 8.057146 7.503840 2.482710 9.359973 8.879081 28 C 10.303598 10.102716 3.780675 11.659575 11.481536 29 C 9.373890 8.664308 3.761951 10.657858 10.027402 30 C 10.420702 9.901371 4.270297 11.741969 11.276011 31 C 11.767080 11.117337 5.705923 13.072731 12.480905 32 H 2.735483 3.857123 4.312425 3.967580 4.823504 33 H 4.149835 4.466866 3.611777 5.472902 5.722194 34 H 2.936952 4.154207 4.703987 4.214416 5.154472 35 H 4.543531 3.838827 4.098306 5.564127 4.988075 36 H 3.345911 3.010560 5.354112 4.130558 3.849844 37 H 4.529289 4.636924 4.326357 5.494256 5.581492 38 H 4.011089 2.875080 4.894588 5.060159 4.192722 39 H 3.348274 1.083090 6.576007 3.865482 2.147956 40 H 2.151780 3.864835 8.641799 1.082431 3.408841 41 H 3.837870 2.163653 8.894852 3.398311 1.083172 42 H 3.426750 4.598547 7.102698 4.071499 5.114812 43 H 7.576676 8.316436 2.210825 8.922351 9.574544 44 H 5.619549 4.720026 8.008814 6.127749 5.292319 45 H 9.259971 9.527397 2.740662 10.625780 10.867682 46 H 7.274398 6.528670 2.668380 8.534394 7.894841 47 H 11.246049 11.139885 4.656487 12.610198 12.516931 48 H 9.696746 8.730586 4.629832 10.925642 10.060194 21 22 23 24 25 21 C 0.000000 22 C 6.893058 0.000000 23 C 4.805134 8.845044 0.000000 24 C 7.838752 2.539845 9.771078 0.000000 25 C 2.090487 7.697810 5.381178 7.983726 0.000000 26 C 8.958666 3.034967 11.081061 1.399863 9.175651 27 C 7.907650 3.764664 9.697830 1.400237 7.693071 28 C 9.985190 4.415339 12.173618 2.421011 9.987433 29 C 9.050702 4.947704 10.923820 2.420732 8.639719 30 C 10.028367 5.211933 12.104693 2.794662 9.745826 31 C 11.257620 6.623706 13.373139 4.230314 10.821387 32 H 4.833866 4.225942 4.842541 5.694145 5.974771 33 H 3.245314 3.831323 6.117669 4.609563 3.879286 34 H 2.649601 4.525693 5.152256 5.961214 4.137128 35 H 6.334354 4.871981 5.722941 4.901201 6.506794 36 H 6.011540 5.794653 4.317725 6.404656 6.496350 37 H 6.909364 4.665096 5.937158 5.394174 7.552645 38 H 3.693397 5.639727 5.100502 5.562815 3.174978 39 H 4.553748 7.254099 3.371887 7.368879 4.153167 40 H 4.770687 8.517302 2.160732 9.964914 6.095458 41 H 5.560521 9.419308 2.142871 9.795244 5.314070 42 H 1.080469 6.954473 4.864501 8.223387 3.150102 43 H 7.634662 1.079836 9.818542 2.943795 8.500816 44 H 3.134349 8.528459 5.954947 8.564384 1.080326 45 H 9.173709 2.746957 11.341211 2.161274 9.615174 46 H 7.221952 4.022511 8.777454 2.144969 6.896009 47 H 10.883769 5.080480 13.172497 3.404517 10.945321 48 H 9.320136 5.886616 11.059924 3.404428 8.673501 26 27 28 29 30 26 C 0.000000 27 C 2.413344 0.000000 28 C 1.385399 2.788185 0.000000 29 C 2.786934 1.385773 2.424289 0.000000 30 C 2.408436 2.409032 1.399605 1.399011 0.000000 31 C 3.720581 3.722238 2.454213 2.455590 1.435653 32 H 6.808975 6.140600 8.076273 7.518774 8.388556 33 H 5.742111 4.827611 6.816868 6.063775 6.956446 34 H 7.024357 6.366486 8.230242 7.674504 8.518387 35 H 6.201853 4.729965 7.148770 5.910537 7.025776 36 H 7.669274 6.397464 8.732833 7.634441 8.719908 37 H 6.504161 5.638108 7.614376 6.885186 7.782953 38 H 6.916794 5.150489 7.753652 6.222068 7.453764 39 H 8.761620 6.939171 9.635122 8.005881 9.301261 40 H 11.146191 10.189407 12.373335 11.515245 12.544508 41 H 11.178290 9.419287 12.098879 10.487622 11.786828 42 H 9.278478 8.456029 10.388339 9.658405 10.562468 43 H 2.931399 4.301704 4.261418 5.302573 5.287677 44 H 9.757627 8.123249 10.459883 8.948314 10.091214 45 H 1.084599 3.401721 2.132527 3.871372 3.385888 46 H 3.390874 1.083545 3.871644 2.148557 3.395725 47 H 2.147931 3.872276 1.084116 3.405707 2.155752 48 H 3.871146 2.148084 3.405660 1.084225 2.154907 31 32 33 34 35 31 C 0.000000 32 H 9.794983 0.000000 33 H 8.270830 3.305233 0.000000 34 H 9.882007 2.592024 1.779174 0.000000 35 H 8.274755 3.058412 4.274974 4.727929 0.000000 36 H 10.006008 2.497865 4.738437 4.529436 1.776710 37 H 9.101465 2.478204 4.895589 4.859592 1.774809 38 H 8.618875 4.035909 2.565961 3.475508 3.480028 39 H 10.447705 4.316112 4.490248 4.601313 3.537900 40 H 13.902457 4.492736 6.157826 4.695275 6.434311 41 H 12.927075 5.803711 6.567036 6.151937 5.551583 42 H 11.840822 4.753125 3.643924 2.547289 6.729685 43 H 6.628331 5.163134 4.661814 5.301694 5.929983 44 H 11.069723 6.913569 4.767584 5.188575 7.115232 45 H 4.584724 6.838145 5.992220 7.075934 6.641633 46 H 4.601288 5.571996 4.289881 5.831550 3.914671 47 H 2.673203 8.954363 7.729239 9.088359 8.153599 48 H 2.675070 8.048134 6.520307 8.179362 6.150488 36 37 38 39 40 36 H 0.000000 37 H 1.773134 0.000000 38 H 3.980711 4.817507 0.000000 39 H 3.172800 4.710478 2.380539 0.000000 40 H 4.932236 6.138855 6.039866 4.947827 0.000000 41 H 4.523527 6.291035 4.737676 2.499307 4.295950 42 H 6.229522 7.037861 4.509263 5.204999 4.348757 43 H 6.834741 5.632877 6.626654 8.311014 9.362694 44 H 7.187609 8.310138 3.700984 4.534249 6.902085 45 H 7.958503 6.676504 7.469895 9.279323 11.202162 46 H 5.592088 5.067240 4.197821 5.909226 9.415530 47 H 9.706707 8.507403 8.798671 10.697479 13.287214 48 H 7.897191 7.325368 6.280135 7.966461 11.840442 41 42 43 44 45 41 H 0.000000 42 H 6.001059 0.000000 43 H 10.463435 7.631156 0.000000 44 H 5.555521 4.165567 9.332922 0.000000 45 H 11.629266 9.372630 2.293879 10.279126 0.000000 46 H 8.391570 7.835247 4.765100 7.299149 4.292751 47 H 13.154357 11.242234 4.719996 11.426519 2.457704 48 H 10.416345 10.019687 6.319505 8.859047 4.955550 46 47 48 46 H 0.000000 47 H 4.955744 0.000000 48 H 2.482713 4.299515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2810422 0.0629564 0.0598394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.1185625979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.0764765461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.005702 -0.006710 -0.006389 Rot= 1.000000 0.000574 0.000118 -0.000422 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2806 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1474 400. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98694516 A.U. after 11 cycles NFock= 11 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 0.000011670 -0.000023175 -0.000119875 2 9 -0.000081415 0.000616407 -0.000203439 3 9 -0.000433692 -0.000072075 -0.000103923 4 8 0.000342150 -0.000669871 0.000201903 5 7 -0.000161597 0.000439780 -0.000242259 6 7 0.000429124 0.000305453 -0.000234039 7 7 0.000112077 -0.000342492 -0.000325989 8 7 -0.000701940 0.000749896 0.000127654 9 7 0.000051166 0.000008591 -0.000030320 10 6 -0.000021852 -0.000610057 -0.000085532 11 6 -0.000039142 0.000305419 0.000081328 12 6 0.000254875 -0.000431555 -0.000416573 13 6 -0.000107712 0.000153459 -0.000082537 14 6 0.000127316 0.000202522 0.000057027 15 6 -0.000134514 0.000094907 0.000163750 16 6 0.000226487 -0.000007586 0.000584955 17 6 0.000164162 0.000321642 0.000360509 18 6 -0.000189812 -0.000286247 -0.000279587 19 6 -0.000283859 -0.000039803 -0.000153723 20 6 -0.000303879 0.000031641 -0.000062065 21 6 0.000345883 -0.000115317 -0.000827108 22 6 -0.000107742 0.000090074 0.000108458 23 6 0.000694986 0.000135599 0.000183510 24 6 -0.000171078 0.000115458 -0.000167688 25 6 -0.000133784 -0.000648413 0.001058366 26 6 -0.000085015 -0.000040837 0.000004601 27 6 -0.000119767 -0.000230599 0.000481878 28 6 0.000152733 0.000100286 -0.000164858 29 6 0.000190919 0.000095135 -0.000121445 30 6 -0.000082905 -0.000070437 0.000149133 31 6 0.000019527 0.000012410 -0.000014537 32 1 0.000240396 0.000062372 -0.000248927 33 1 0.000038796 -0.000031072 0.000124865 34 1 -0.000324277 -0.000282481 0.000244061 35 1 0.000034675 -0.000013814 -0.000163506 36 1 0.000045570 -0.000005516 -0.000003575 37 1 0.000058852 -0.000005233 -0.000021744 38 1 0.000372455 0.000310264 0.000259145 39 1 -0.000292982 -0.000311585 -0.000191792 40 1 0.000038849 -0.000031880 -0.000018071 41 1 0.000062934 0.000002440 0.000030456 42 1 -0.000038819 0.000168673 -0.000014890 43 1 -0.000117407 0.000016083 0.000039652 44 1 -0.000014951 -0.000062765 0.000088433 45 1 0.000033756 0.000012743 -0.000040832 46 1 -0.000050367 0.000018667 -0.000049893 47 1 -0.000032746 -0.000003208 -0.000017137 48 1 -0.000018104 -0.000033901 0.000056181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058366 RMS 0.000260740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360309 RMS 0.000269305 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= 1.96D-05 DEPred=-9.19D-05 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.59D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00583 0.00682 Eigenvalues --- 0.01068 0.01089 0.01230 0.01387 0.01610 Eigenvalues --- 0.01610 0.01685 0.01705 0.01750 0.01790 Eigenvalues --- 0.02000 0.02096 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02190 0.02203 0.02205 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02264 Eigenvalues --- 0.02276 0.02279 0.02290 0.02378 0.02429 Eigenvalues --- 0.02484 0.02544 0.02564 0.03751 0.04501 Eigenvalues --- 0.04800 0.04978 0.05415 0.05620 0.05681 Eigenvalues --- 0.05774 0.06380 0.07025 0.09214 0.12616 Eigenvalues --- 0.14596 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 0.16015 0.16848 Eigenvalues --- 0.16935 0.17914 0.18275 0.21775 0.22005 Eigenvalues --- 0.22357 0.22460 0.23239 0.23615 0.23734 Eigenvalues --- 0.23895 0.23970 0.24538 0.24644 0.24820 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26254 0.27357 0.28519 0.28912 Eigenvalues --- 0.29246 0.30011 0.31774 0.32932 0.34244 Eigenvalues --- 0.34502 0.34510 0.34587 0.34780 0.34986 Eigenvalues --- 0.35131 0.35388 0.35485 0.35492 0.35525 Eigenvalues --- 0.35617 0.35632 0.35716 0.35930 0.35990 Eigenvalues --- 0.36035 0.38505 0.40088 0.41924 0.42550 Eigenvalues --- 0.42989 0.43230 0.44613 0.45667 0.45817 Eigenvalues --- 0.46794 0.46872 0.47309 0.47451 0.47600 Eigenvalues --- 0.47801 0.48100 0.48253 0.49416 0.51713 Eigenvalues --- 0.52938 0.53538 0.54896 0.56380 0.58315 Eigenvalues --- 0.61096 0.65407 1.28112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.92131602D-04. DidBck=T Rises=T En-DIIS coefs: 0.47569 0.52431 Iteration 1 RMS(Cart)= 0.03391677 RMS(Int)= 0.00039556 Iteration 2 RMS(Cart)= 0.00067275 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30252 -0.00017 0.00075 -0.00159 -0.00084 3.30168 R2 3.24502 -0.00019 0.00072 -0.00153 -0.00081 3.24420 R3 2.55918 -0.00031 0.00074 -0.00158 -0.00084 2.55834 R4 2.52981 0.00045 -0.00121 0.00251 0.00129 2.53110 R5 2.65427 -0.00013 -0.00146 0.00247 0.00101 2.65528 R6 1.83720 0.00021 0.00001 0.00016 0.00017 1.83737 R7 2.55739 -0.00049 -0.00081 0.00105 0.00024 2.55763 R8 2.73635 0.00049 -0.00041 0.00131 0.00089 2.73724 R9 2.53597 0.00010 0.00116 -0.00198 -0.00082 2.53516 R10 2.44807 0.00023 -0.00100 0.00193 0.00093 2.44901 R11 2.60584 -0.00028 -0.00094 0.00142 0.00048 2.60632 R12 2.49833 0.00024 0.00039 -0.00052 -0.00013 2.49820 R13 2.49737 -0.00013 -0.00172 0.00296 0.00124 2.49861 R14 2.56057 -0.00029 -0.00088 0.00131 0.00043 2.56100 R15 2.19128 0.00006 -0.00025 0.00047 0.00022 2.19150 R16 2.94811 -0.00068 -0.00073 0.00017 -0.00057 2.94754 R17 2.92770 -0.00058 -0.00056 0.00007 -0.00049 2.92721 R18 2.90255 0.00012 -0.00013 0.00041 0.00028 2.90283 R19 2.89538 -0.00000 -0.00027 0.00047 0.00020 2.89558 R20 2.84809 -0.00027 -0.00067 0.00081 0.00014 2.84823 R21 2.06745 -0.00034 0.00048 -0.00130 -0.00082 2.06663 R22 2.06318 0.00004 0.00017 -0.00025 -0.00008 2.06310 R23 2.05796 0.00042 0.00038 -0.00012 0.00025 2.05821 R24 2.63258 0.00005 -0.00023 0.00046 0.00023 2.63281 R25 2.63614 0.00002 -0.00039 0.00072 0.00033 2.63647 R26 2.06038 0.00013 -0.00001 0.00018 0.00017 2.06056 R27 2.06473 -0.00004 0.00008 -0.00020 -0.00012 2.06461 R28 2.06456 0.00002 0.00012 -0.00018 -0.00007 2.06449 R29 2.61446 0.00012 -0.00005 0.00020 0.00015 2.61462 R30 2.62703 0.00012 -0.00014 0.00037 0.00022 2.62725 R31 2.04674 -0.00015 0.00008 -0.00034 -0.00025 2.04649 R32 2.58371 0.00016 0.00011 -0.00006 0.00005 2.58375 R33 2.78896 -0.00014 -0.00038 0.00051 0.00012 2.78908 R34 2.61985 -0.00016 -0.00002 -0.00011 -0.00014 2.61971 R35 2.04550 -0.00003 -0.00011 0.00016 0.00005 2.04555 R36 2.61798 -0.00013 -0.00007 -0.00000 -0.00008 2.61790 R37 2.04690 -0.00005 -0.00009 0.00010 0.00001 2.04691 R38 2.04179 -0.00006 0.00006 -0.00018 -0.00013 2.04167 R39 2.04059 -0.00004 -0.00016 0.00023 0.00007 2.04066 R40 2.64536 0.00004 -0.00064 0.00118 0.00054 2.64589 R41 2.64607 -0.00036 -0.00084 0.00113 0.00029 2.64636 R42 2.04152 -0.00010 -0.00020 0.00023 0.00003 2.04155 R43 2.61802 0.00015 0.00011 -0.00005 0.00006 2.61808 R44 2.04959 -0.00004 0.00031 -0.00061 -0.00030 2.04930 R45 2.61873 0.00018 0.00021 -0.00021 -0.00000 2.61873 R46 2.04760 0.00007 0.00036 -0.00055 -0.00019 2.04741 R47 2.64487 -0.00015 -0.00059 0.00091 0.00032 2.64519 R48 2.04868 -0.00004 0.00007 -0.00016 -0.00010 2.04859 R49 2.64375 -0.00005 -0.00038 0.00062 0.00025 2.64399 R50 2.04889 -0.00007 0.00003 -0.00014 -0.00011 2.04878 R51 2.71299 0.00009 0.00054 -0.00087 -0.00033 2.71267 A1 1.56027 -0.00008 -0.00095 0.00155 0.00060 1.56086 A2 1.87823 0.00003 -0.00020 0.00046 0.00025 1.87849 A3 2.09590 0.00040 -0.00026 0.00113 0.00087 2.09678 A4 1.91000 -0.00011 -0.00055 0.00069 0.00015 1.91015 A5 2.26991 -0.00030 0.00061 -0.00167 -0.00106 2.26886 A6 1.95508 -0.00026 0.00021 -0.00082 -0.00061 1.95447 A7 1.79232 -0.00045 -0.00148 0.00178 0.00030 1.79262 A8 1.79253 -0.00090 -0.00202 0.00186 -0.00016 1.79238 A9 1.87774 -0.00099 -0.00148 0.00015 -0.00133 1.87641 A10 1.90220 0.00049 -0.00039 0.00145 0.00106 1.90325 A11 1.92824 0.00069 0.00132 0.00106 0.00238 1.93063 A12 1.92483 0.00028 0.00005 -0.00051 -0.00046 1.92437 A13 1.90643 0.00092 0.00055 0.00181 0.00236 1.90878 A14 1.92393 -0.00136 -0.00008 -0.00386 -0.00393 1.91999 A15 1.94319 0.00004 -0.00106 0.00167 0.00061 1.94380 A16 1.95935 -0.00025 -0.00176 0.00186 0.00010 1.95945 A17 1.85528 0.00012 0.00078 -0.00038 0.00040 1.85568 A18 1.92506 0.00006 -0.00073 0.00088 0.00015 1.92521 A19 1.90174 0.00003 0.00224 -0.00302 -0.00079 1.90095 A20 1.87588 0.00001 0.00080 -0.00135 -0.00056 1.87532 A21 1.93354 -0.00018 0.00023 -0.00088 -0.00065 1.93289 A22 1.89636 0.00028 0.00110 0.00006 0.00115 1.89751 A23 1.88007 -0.00010 0.00012 -0.00176 -0.00164 1.87843 A24 1.89654 0.00011 -0.00131 0.00348 0.00217 1.89872 A25 1.94828 -0.00011 -0.00059 -0.00035 -0.00094 1.94734 A26 1.90833 0.00001 0.00051 -0.00059 -0.00007 1.90825 A27 2.14756 -0.00093 0.00054 -0.00265 -0.00211 2.14545 A28 2.10463 0.00097 -0.00045 0.00253 0.00207 2.10669 A29 2.03100 -0.00005 -0.00009 0.00012 0.00002 2.03102 A30 1.92106 0.00013 -0.00191 0.00374 0.00183 1.92289 A31 1.92892 0.00001 0.00011 -0.00016 -0.00006 1.92886 A32 1.91946 -0.00000 0.00051 -0.00090 -0.00039 1.91907 A33 1.90173 -0.00007 0.00052 -0.00115 -0.00063 1.90110 A34 1.89884 -0.00006 0.00030 -0.00071 -0.00041 1.89843 A35 1.89328 -0.00000 0.00051 -0.00090 -0.00039 1.89289 A36 1.98501 0.00020 0.00056 -0.00063 -0.00007 1.98494 A37 2.11554 -0.00028 0.00026 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2.21504 -0.00046 -0.00124 0.00119 -0.00006 2.21498 A57 1.92180 0.00002 0.00035 -0.00062 -0.00026 1.92154 A58 2.11239 -0.00012 0.00028 -0.00081 -0.00053 2.11187 A59 2.24891 0.00010 -0.00063 0.00143 0.00079 2.24970 A60 2.06927 -0.00005 0.00029 -0.00059 -0.00030 2.06897 A61 2.08537 -0.00004 0.00052 -0.00098 -0.00046 2.08491 A62 2.12854 0.00009 -0.00081 0.00158 0.00077 2.12930 A63 2.12242 0.00024 0.00148 -0.00219 -0.00071 2.12171 A64 2.08284 -0.00019 -0.00137 0.00211 0.00073 2.08357 A65 2.07792 -0.00005 -0.00011 0.00009 -0.00002 2.07791 A66 2.00217 0.00083 0.00240 -0.00265 -0.00025 2.00192 A67 2.12437 -0.00039 -0.00091 0.00088 -0.00003 2.12434 A68 2.15663 -0.00044 -0.00149 0.00177 0.00028 2.15691 A69 2.10724 0.00002 0.00013 -0.00018 -0.00005 2.10718 A70 2.10081 0.00002 -0.00055 0.00104 0.00049 2.10131 A71 2.07505 -0.00004 0.00041 -0.00084 -0.00044 2.07462 A72 2.10589 0.00007 -0.00051 0.00101 0.00050 2.10639 A73 2.07507 -0.00001 -0.00142 0.00253 0.00111 2.07618 A74 2.10222 -0.00005 0.00193 -0.00354 -0.00161 2.10061 A75 2.08944 -0.00000 0.00064 -0.00113 -0.00049 2.08895 A76 2.10096 -0.00000 0.00078 -0.00140 -0.00062 2.10033 A77 2.09277 0.00001 -0.00142 0.00254 0.00112 2.09389 A78 2.09057 0.00000 0.00123 -0.00218 -0.00095 2.08961 A79 2.10050 -0.00002 0.00022 -0.00045 -0.00022 2.10028 A80 2.09211 0.00002 -0.00145 0.00262 0.00118 2.09329 A81 2.09528 -0.00004 -0.00139 0.00240 0.00101 2.09629 A82 2.09262 0.00003 0.00048 -0.00079 -0.00031 2.09231 A83 2.09529 0.00001 0.00091 -0.00161 -0.00070 2.09459 A84 3.14052 0.00001 -0.00015 0.00042 0.00027 3.14079 A85 3.14054 0.00002 0.00017 0.00022 0.00040 3.14093 D1 0.00661 0.00002 0.00019 0.00022 0.00041 0.00703 D2 -3.14007 0.00003 0.00367 -0.00551 -0.00184 3.14127 D3 -0.00449 -0.00006 -0.00103 0.00039 -0.00064 -0.00513 D4 3.12422 -0.00003 -0.00085 0.00065 -0.00020 3.12402 D5 -2.82980 0.00059 0.00852 -0.00534 0.00318 -2.82663 D6 -0.74270 0.00062 0.00751 -0.00506 0.00245 -0.74025 D7 1.37369 -0.00032 0.00799 -0.00823 -0.00024 1.37346 D8 3.03372 0.00003 0.00038 0.00026 0.00065 3.03437 D9 0.00959 0.00012 0.00187 -0.00086 0.00102 0.01061 D10 -1.04086 -0.00007 0.00185 -0.00148 0.00038 -1.04048 D11 1.04133 0.00013 0.00108 0.00230 0.00338 1.04470 D12 3.10685 0.00025 0.00236 0.00065 0.00300 3.10985 D13 1.95584 -0.00015 -0.00009 0.00015 0.00005 1.95590 D14 -2.24516 0.00005 -0.00087 0.00392 0.00305 -2.24211 D15 -0.17963 0.00017 0.00041 0.00227 0.00268 -0.17696 D16 -0.01577 -0.00014 -0.00199 0.00081 -0.00118 -0.01695 D17 3.12850 0.00000 -0.00216 0.00357 0.00140 3.12990 D18 -3.02449 -0.00010 -0.00021 -0.00073 -0.00095 -3.02544 D19 0.11978 0.00004 -0.00039 0.00202 0.00164 0.12142 D20 -0.00674 0.00003 0.00071 -0.00077 -0.00006 -0.00679 D21 3.14018 0.00002 -0.00292 0.00523 0.00231 -3.14070 D22 0.00320 -0.00008 -0.00156 0.00110 -0.00046 0.00273 D23 -3.12674 -0.00001 0.00006 -0.00007 -0.00000 -3.12674 D24 -0.00060 -0.00007 -0.00125 0.00070 -0.00055 -0.00115 D25 3.13450 -0.00004 -0.00105 0.00114 0.00010 3.13460 D26 0.01425 0.00008 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-1.03003 D63 1.92778 0.00002 -0.00239 0.00403 0.00163 1.92942 D64 -1.21951 0.00003 0.00149 -0.00239 -0.00089 -1.22040 D65 -2.17738 -0.00007 -0.00561 0.00824 0.00263 -2.17475 D66 0.95852 -0.00006 -0.00172 0.00182 0.00010 0.95862 D67 -0.10627 0.00000 -0.00285 0.00429 0.00143 -0.10484 D68 3.02962 0.00001 0.00103 -0.00213 -0.00110 3.02853 D69 -0.00217 0.00022 0.00180 -0.00046 0.00135 -0.00082 D70 3.13545 -0.00009 0.00028 -0.00370 -0.00341 3.13203 D71 3.13989 0.00043 0.00188 0.00619 0.00807 -3.13523 D72 -0.00568 0.00012 0.00036 0.00295 0.00330 -0.00238 D73 -3.13760 0.00009 -0.00038 0.00369 0.00332 -3.13428 D74 0.00984 0.00026 0.00107 0.00470 0.00578 0.01562 D75 0.00355 -0.00012 -0.00045 -0.00278 -0.00324 0.00030 D76 -3.13220 0.00005 0.00099 -0.00178 -0.00078 -3.13298 D77 3.14127 -0.00035 -0.00167 -0.00422 -0.00588 3.13539 D78 0.00090 -0.00028 -0.00129 -0.00334 -0.00462 -0.00372 D79 0.00357 -0.00004 -0.00018 -0.00103 -0.00122 0.00236 D80 -3.13680 0.00003 0.00020 -0.00016 0.00004 -3.13675 D81 0.00048 0.00005 0.00038 0.00078 0.00116 0.00164 D82 3.14117 0.00008 0.00030 0.00135 0.00165 -3.14036 D83 3.13609 -0.00012 -0.00111 -0.00023 -0.00134 3.13475 D84 -0.00640 -0.00009 -0.00119 0.00034 -0.00084 -0.00725 D85 0.00182 0.00009 0.00168 -0.00092 0.00076 0.00258 D86 -3.12559 0.00006 0.00147 -0.00118 0.00029 -3.12530 D87 3.13069 0.00001 -0.00013 0.00040 0.00027 3.13096 D88 0.00328 -0.00001 -0.00034 0.00014 -0.00020 0.00308 D89 -2.94128 -0.00002 -0.00165 0.00272 0.00107 -2.94021 D90 0.20306 -0.00003 -0.00190 0.00274 0.00084 0.20390 D91 0.21349 0.00006 0.00021 0.00137 0.00158 0.21507 D92 -2.92536 0.00004 -0.00004 0.00139 0.00135 -2.92401 D93 3.14158 0.00000 -0.00027 0.00058 0.00031 -3.14130 D94 0.00087 -0.00004 0.00009 -0.00118 -0.00110 -0.00023 D95 -0.00125 -0.00007 -0.00066 -0.00030 -0.00096 -0.00220 D96 3.14123 -0.00011 -0.00030 -0.00207 -0.00237 3.13886 D97 3.13968 -0.00000 0.00018 -0.00048 -0.00030 3.13938 D98 -0.00280 0.00004 -0.00018 0.00130 0.00112 -0.00168 D99 -0.00103 -0.00003 0.00025 -0.00104 -0.00079 -0.00181 D100 3.13968 0.00001 -0.00011 0.00074 0.00064 3.14031 D101 -3.12935 -0.00001 0.00014 -0.00059 -0.00045 -3.12981 D102 0.02588 -0.00001 0.00088 -0.00176 -0.00088 0.02500 D103 0.00950 0.00000 0.00039 -0.00061 -0.00022 0.00928 D104 -3.11845 0.00001 0.00113 -0.00178 -0.00065 -3.11910 D105 3.13112 0.00001 -0.00030 0.00086 0.00056 3.13169 D106 -0.00890 0.00001 -0.00098 0.00202 0.00105 -0.00786 D107 -0.00780 -0.00000 -0.00055 0.00089 0.00034 -0.00745 D108 3.13537 -0.00000 -0.00122 0.00205 0.00082 3.13619 D109 -0.00461 -0.00000 0.00003 -0.00012 -0.00009 -0.00470 D110 -3.13996 0.00001 0.00031 -0.00041 -0.00011 -3.14006 D111 3.12354 -0.00001 -0.00071 0.00104 0.00034 3.12388 D112 -0.01181 -0.00000 -0.00043 0.00075 0.00032 -0.01149 D113 0.00124 0.00000 0.00029 -0.00044 -0.00015 0.00109 D114 -3.13841 -0.00001 -0.00014 0.00011 -0.00003 -3.13845 D115 3.14124 0.00001 0.00097 -0.00161 -0.00064 3.14060 D116 0.00159 -0.00000 0.00055 -0.00107 -0.00052 0.00107 D117 -0.00209 0.00000 -0.00029 0.00058 0.00028 -0.00181 D118 -3.14107 0.00001 0.00018 -0.00001 0.00017 -3.14090 D119 3.13329 -0.00001 -0.00056 0.00085 0.00029 3.13358 D120 -0.00569 0.00001 -0.00009 0.00026 0.00018 -0.00551 D121 0.00376 -0.00000 0.00014 -0.00030 -0.00016 0.00360 D122 -3.14045 -0.00001 -0.00034 0.00029 -0.00005 -3.14049 D123 -3.13976 0.00001 0.00056 -0.00084 -0.00028 -3.14004 D124 -0.00079 -0.00000 0.00009 -0.00025 -0.00017 -0.00095 Item Value Threshold Converged? Maximum Force 0.001360 0.000002 NO RMS Force 0.000269 0.000001 NO Maximum Displacement 0.223992 0.000006 NO RMS Displacement 0.034004 0.000004 NO Predicted change in Energy=-9.756923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760889 -1.709727 2.596813 2 9 0 -3.556640 -0.933074 1.775965 3 9 0 -6.986649 -0.947393 -1.403301 4 8 0 -0.808535 0.238290 -1.266438 5 7 0 -2.120755 2.013831 0.711308 6 7 0 1.555271 -1.057835 0.251935 7 7 0 -1.850429 2.734577 -0.401904 8 7 0 -3.675133 3.551911 0.639298 9 7 0 8.625788 0.996863 -1.675408 10 6 0 -1.508854 -0.220343 -0.137920 11 6 0 -0.877969 -1.582964 0.284146 12 6 0 -1.361290 0.815678 1.004149 13 6 0 -2.994083 -0.427961 -0.470521 14 6 0 -0.815410 -2.558626 -0.895698 15 6 0 0.488912 -1.414252 0.896417 16 6 0 -3.944217 -0.771014 0.488976 17 6 0 -3.460887 -0.268651 -1.775581 18 6 0 2.658377 -0.989158 1.076945 19 6 0 -5.287336 -0.951317 0.209947 20 6 0 -4.799594 -0.440597 -2.109025 21 6 0 -3.215725 2.508109 1.308365 22 6 0 2.416221 -1.307175 2.384476 23 6 0 -5.691785 -0.779341 -1.104835 24 6 0 3.952566 -0.577641 0.498960 25 6 0 -2.809747 3.644174 -0.399556 26 6 0 5.150001 -0.713698 1.211736 27 6 0 3.987181 -0.035068 -0.791588 28 6 0 6.353605 -0.308871 0.657778 29 6 0 5.185804 0.371123 -1.356101 30 6 0 6.374819 0.237215 -0.630905 31 6 0 7.619705 0.657239 -1.209217 32 1 0 -1.533126 -1.999555 1.054348 33 1 0 -0.307496 1.083876 1.101611 34 1 0 -1.721959 0.420190 1.952711 35 1 0 -0.150825 -2.171747 -1.668757 36 1 0 -1.809632 -2.705585 -1.324158 37 1 0 -0.437263 -3.526782 -0.559247 38 1 0 -0.989379 1.189135 -1.358877 39 1 0 -2.741684 -0.009933 -2.542789 40 1 0 -5.989271 -1.213595 0.991107 41 1 0 -5.150415 -0.315345 -3.126135 42 1 0 -3.628136 2.084281 2.212555 43 1 0 3.102076 -1.315546 3.218537 44 1 0 -2.879579 4.397945 -1.170327 45 1 0 5.151091 -1.150280 2.204414 46 1 0 3.060301 0.064795 -1.343649 47 1 0 7.277149 -0.418469 1.214778 48 1 0 5.205647 0.793128 -2.354569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462963 0.000000 3 F 8.752509 4.676848 0.000000 4 O 4.602452 4.263847 6.292351 0.000000 5 N 5.071872 3.446667 6.075965 2.964110 0.000000 6 N 2.560167 5.335716 8.701517 3.094022 4.812413 7 N 5.963483 4.594120 6.398473 2.839791 1.353437 8 N 7.155067 4.628298 5.948284 4.778002 2.187913 9 N 9.350622 12.808129 15.735386 9.473602 11.055262 10 C 3.853409 2.892122 5.668866 1.405113 2.467214 11 C 2.837314 3.134192 6.369255 2.392926 3.829350 12 C 3.663044 2.910909 6.367802 2.407173 1.448487 13 C 5.015105 2.370298 4.132853 2.419503 2.849872 14 C 3.924663 4.158671 6.398276 2.821389 5.019339 15 C 1.747175 4.167929 7.835221 3.015328 4.312352 16 C 5.240437 1.353817 3.587230 3.732650 3.336137 17 C 6.246432 3.614430 3.609749 2.747942 3.631845 18 C 2.535681 6.254455 9.958910 4.360911 5.656123 19 C 6.546246 2.334107 2.343129 4.863594 4.367002 20 C 7.394226 4.108603 2.353317 4.135141 4.599421 21 C 5.938325 3.489500 5.789084 4.192405 1.341547 22 C 1.716758 6.015422 10.143504 5.110448 5.866236 23 C 7.496987 3.589079 1.339402 4.990774 4.883897 24 C 3.983643 7.625303 11.109534 5.143000 6.606516 25 C 7.098727 5.122689 6.287806 4.044303 2.089676 26 C 4.709014 8.727662 12.417380 6.523172 7.781628 27 C 4.969376 8.019225 11.028666 4.826913 6.615403 28 C 6.082822 9.992644 13.513628 7.436278 8.787069 29 C 6.287713 9.377691 12.243747 5.996481 7.769072 30 C 6.762023 10.285741 13.436098 7.211412 8.782521 31 C 8.193396 11.676947 14.695513 8.438839 10.020245 32 H 2.779515 2.398484 6.073550 3.304396 4.070658 33 H 3.343844 3.883269 7.416989 2.563925 2.074864 34 H 3.334059 2.286617 6.391406 3.351172 2.059080 35 H 4.386316 5.000000 6.949677 2.530359 5.202345 36 H 4.793049 3.975499 5.467999 3.109972 5.149059 37 H 3.833793 4.680924 7.089439 3.848860 5.928478 38 H 5.207142 4.574039 6.366629 0.972294 2.499160 39 H 6.447699 4.490877 4.494106 2.329754 3.882051 40 H 6.956227 2.571457 2.607455 5.834767 5.045789 41 H 8.345055 5.191560 2.596035 4.755724 5.415706 42 H 5.814266 3.049615 5.791811 4.843679 2.128591 43 H 2.454195 6.823913 11.103121 6.149982 6.681984 44 H 8.046615 6.128524 6.744993 4.647709 3.130553 45 H 4.443065 8.720970 12.664182 7.035060 8.069740 46 H 4.895249 7.383200 10.097985 3.873494 5.904654 47 H 6.785206 10.860513 14.511722 8.483281 9.720606 48 H 7.108892 9.839653 12.352588 6.136959 8.035290 6 7 8 9 10 6 N 0.000000 7 N 5.138938 0.000000 8 N 6.982616 2.254258 0.000000 9 N 7.611087 10.695447 12.774928 0.000000 10 C 3.200349 2.986288 4.418906 10.322617 0.000000 11 C 2.489468 4.478560 5.858088 10.040754 1.559772 12 C 3.547140 2.428666 3.601938 10.341885 1.549011 13 C 4.649226 3.363674 4.187470 11.768742 1.536111 14 C 3.031429 5.416004 6.919024 10.118580 2.553950 15 C 1.295959 4.936694 6.485997 8.867723 2.546830 16 C 5.512061 4.179329 4.333900 12.876916 2.574341 17 C 5.467674 3.674227 4.524847 12.153159 2.548470 18 C 1.379203 6.031793 7.805523 6.865109 4.408263 19 C 6.843565 5.076663 4.802354 14.174802 3.864229 20 C 6.807306 4.657635 4.975722 13.509078 3.842231 21 C 6.049331 2.200078 1.322206 12.304804 3.528399 22 C 2.313252 6.504151 7.985046 7.768524 4.790605 23 C 7.378225 5.253356 5.086121 14.438606 4.329471 24 C 2.457363 6.742188 8.674946 5.389428 5.510026 25 C 6.448775 1.321991 1.355221 11.807095 4.085984 26 C 3.736541 7.968718 9.818661 4.831430 6.812145 27 C 2.837107 6.473058 8.580496 4.833497 5.537870 28 C 4.873363 8.814289 10.746235 3.508776 7.903115 29 C 4.220009 7.483648 9.623681 3.510982 6.830245 30 C 5.067998 8.599068 10.658431 2.595171 7.912312 31 C 6.469452 9.728850 11.805486 1.159690 9.233006 32 H 3.326995 4.963201 5.964833 10.937715 2.141889 33 H 2.962900 2.714040 4.200703 9.355371 2.163489 34 H 3.977114 3.304104 3.917603 10.980513 2.196915 35 H 2.800110 5.344678 7.106907 9.331080 2.827664 36 H 4.064692 5.517932 6.818468 11.078334 2.770208 37 H 3.274738 6.420780 7.875799 10.190587 3.501194 38 H 3.757503 2.011367 4.097400 9.622297 1.935773 39 H 5.231864 3.593057 4.866594 11.444886 2.710634 40 H 7.582265 5.887152 5.309336 15.019866 4.726033 41 H 7.545122 5.254842 5.595589 13.914390 4.711626 42 H 6.370606 3.227773 2.152041 12.901836 3.915020 43 H 3.355555 7.351082 8.733565 7.733649 5.807404 44 H 7.173301 2.101527 2.150214 12.008161 4.926798 45 H 4.092755 8.420587 10.122372 5.633539 7.120827 46 H 2.464001 5.668324 7.839524 5.652739 4.734159 47 H 5.837444 9.791224 11.663944 3.489293 8.891732 48 H 4.852337 7.574322 9.769462 3.492868 7.143191 11 12 13 14 15 11 C 0.000000 12 C 2.550585 0.000000 13 C 2.526162 2.527312 0.000000 14 C 1.532273 3.910669 3.076870 0.000000 15 C 1.507217 2.899559 3.869438 2.494499 0.000000 16 C 3.178537 3.074818 1.393225 3.860351 4.498044 17 C 3.555468 3.648421 1.395157 3.607870 4.904374 18 C 3.672448 4.406864 5.887266 4.292056 2.218078 19 C 4.454998 4.377998 2.448663 4.878936 5.835289 20 C 4.734069 4.805415 2.438180 4.672466 6.160275 21 C 4.821930 2.528992 3.440068 6.024219 5.411003 22 C 3.916521 4.547680 6.180244 4.771698 2.437274 23 C 5.074239 5.073962 2.793459 5.195058 6.527568 24 C 4.938713 5.516668 7.015571 5.348174 3.585358 25 C 5.614462 3.474019 4.076923 6.534391 6.176437 26 C 6.160558 6.691711 8.320923 6.590233 4.723976 27 C 5.217553 5.705662 6.999678 5.426238 4.121819 28 C 7.352454 7.804114 9.416290 7.672643 5.972725 29 C 6.578617 6.973726 8.266399 6.694025 5.506559 30 C 7.533478 7.928140 9.393855 7.719212 6.301107 31 C 8.913983 9.251074 10.694663 9.032787 7.718353 32 H 1.093614 2.820919 2.632401 2.151826 2.110962 33 H 2.847055 1.091747 3.460492 4.185098 2.630022 34 H 2.740266 1.089157 2.865260 4.220025 3.060864 35 H 2.165464 4.187405 3.544105 1.090399 2.750124 36 H 2.171385 4.245152 2.705400 1.092544 3.446999 37 H 2.164246 4.706909 4.018444 1.092483 2.727552 38 H 3.224355 2.421091 2.724521 3.780280 3.748243 39 H 3.733553 3.894598 2.129024 3.594340 4.923109 40 H 5.173165 5.053348 3.424139 5.669037 6.481982 41 H 5.611654 5.718035 3.422679 5.366510 7.013596 42 H 4.973013 2.864993 3.729917 6.255337 5.560758 43 H 4.952062 5.419157 7.180537 5.815399 3.497228 44 H 6.472496 4.457150 4.877725 7.261549 7.028499 45 H 6.342256 6.907730 8.603539 6.869735 4.849376 46 H 4.568894 5.062258 6.136834 4.701503 3.717192 47 H 8.290240 8.728695 10.408581 8.632723 6.868268 48 H 7.044076 7.376054 8.501546 7.043841 6.139139 16 17 18 19 20 16 C 0.000000 17 C 2.369429 0.000000 18 C 6.632310 6.789802 0.000000 19 C 1.383595 2.782853 7.992964 0.000000 20 C 2.755078 1.390283 8.128509 2.424121 0.000000 21 C 3.457564 4.157069 6.840285 4.179202 4.783520 22 C 6.658496 7.274957 1.367264 8.012491 8.544618 23 C 2.365226 2.384871 8.633040 1.386292 1.385334 24 C 7.899157 7.760689 1.475920 9.251971 9.133492 25 C 4.644395 4.198527 7.317663 5.256281 4.854599 26 C 9.123074 9.125213 2.510426 10.487996 10.492687 27 C 8.067746 7.516416 2.483430 9.373327 8.894240 28 C 10.309569 10.111731 3.780635 11.667254 11.492015 29 C 9.384353 8.680469 3.762707 10.671833 10.046590 30 C 10.428478 9.915003 4.269975 11.752681 11.292111 31 C 11.774891 11.133622 5.705430 13.084081 12.500155 32 H 2.764475 3.836768 4.311625 3.988222 4.806984 33 H 4.128157 4.477883 3.618630 5.453062 5.728101 34 H 2.915462 4.171155 4.684076 4.198830 5.168219 35 H 4.583415 3.819646 4.102318 5.603814 4.980138 36 H 3.403890 2.978098 5.354859 4.186330 3.832240 37 H 4.581676 4.608382 4.324309 5.545078 5.563837 38 H 3.998476 2.899505 4.897378 5.051255 4.211470 39 H 3.349168 1.082957 6.574345 3.865761 2.146769 40 H 2.151804 3.865256 8.650986 1.082457 3.409352 41 H 3.838173 2.163488 8.893657 3.398919 1.083178 42 H 3.350126 4.633518 7.089138 3.997279 5.140367 43 H 7.576098 8.313223 2.211292 8.920006 9.569997 44 H 5.532168 4.741452 8.046121 6.026363 5.289527 45 H 9.263433 9.528052 2.740578 10.629123 10.868557 46 H 7.288372 6.543978 2.670512 8.551561 7.913228 47 H 11.250340 11.147651 4.655937 12.615860 12.525809 48 H 9.708363 8.750509 4.630380 10.941780 10.084008 21 22 23 24 25 21 C 0.000000 22 C 6.887178 0.000000 23 C 4.770926 8.842718 0.000000 24 C 7.846107 2.539241 9.778873 0.000000 25 C 2.091042 7.718642 5.326449 8.022464 0.000000 26 C 8.965197 3.033329 11.086710 1.400147 9.216555 27 C 7.922084 3.764778 9.712592 1.400392 7.738781 28 C 9.996536 4.413739 12.182757 2.421249 10.035513 29 C 9.069277 4.947645 10.941145 2.421214 8.692334 30 C 10.044713 5.210389 12.118619 2.794260 9.798833 31 C 11.276989 6.621918 13.389190 4.229740 10.878915 32 H 4.818164 4.224449 4.842049 5.694130 5.966178 33 H 3.244839 3.844672 6.109873 4.612153 3.881995 34 H 2.646870 4.504969 5.152376 5.942163 4.136486 35 H 6.337028 4.875029 5.740997 4.906933 6.519637 36 H 6.007485 5.793734 4.339312 6.407405 6.494194 37 H 6.901285 4.662031 5.954502 5.393314 7.554918 38 H 3.716247 5.642904 5.104121 5.567395 3.203319 39 H 4.625650 7.250156 3.370875 7.374789 4.236812 40 H 4.652342 8.520712 2.161029 9.974306 5.970029 41 H 5.601759 9.412998 2.143368 9.801754 5.347032 42 H 1.080403 6.932949 4.843971 8.215186 3.150579 43 H 7.627824 1.079872 9.813819 2.943456 8.522855 44 H 3.135026 8.557483 5.892120 8.615172 1.080340 45 H 9.175528 2.745278 11.342693 2.161701 9.651030 46 H 7.238196 4.024432 8.795943 2.145709 6.939793 47 H 10.893761 5.078052 13.179685 3.404495 10.993480 48 H 9.342257 5.886486 11.080998 3.404680 8.729094 26 27 28 29 30 26 C 0.000000 27 C 2.413710 0.000000 28 C 1.385430 2.788475 0.000000 29 C 2.787813 1.385772 2.425253 0.000000 30 C 2.408265 2.408479 1.399772 1.399141 0.000000 31 C 3.720204 3.721416 2.453986 2.455058 1.435481 32 H 6.807524 6.143327 8.075655 7.521595 8.389208 33 H 5.746971 4.824986 6.819604 6.060092 6.954982 34 H 7.004184 6.350804 8.211158 7.659494 8.500963 35 H 6.206602 4.738977 7.154766 5.919759 7.033083 36 H 7.670389 6.404555 8.735602 7.642204 8.725016 37 H 6.501334 5.641077 7.612620 6.888216 7.783140 38 H 6.922487 5.156223 7.760821 6.229129 7.461066 39 H 8.767579 6.953054 9.646620 8.024868 9.318101 40 H 11.152666 10.202770 12.380478 11.528357 12.554142 41 H 11.183666 9.435270 12.110347 10.509124 11.805190 42 H 9.267471 8.456332 10.381698 9.662078 10.562008 43 H 2.929756 4.301643 4.259498 5.302271 5.285841 44 H 9.812099 8.182141 10.523677 9.016664 10.161030 45 H 1.084442 3.402119 2.132157 3.872097 3.385511 46 H 3.391591 1.083443 3.871845 2.147500 3.394666 47 H 2.147540 3.872518 1.084065 3.406846 2.156541 48 H 3.871970 2.147901 3.406823 1.084169 2.155695 31 32 33 34 35 31 C 0.000000 32 H 9.795743 0.000000 33 H 8.268159 3.318426 0.000000 34 H 9.865124 2.588027 1.779201 0.000000 35 H 8.282238 3.058710 4.277682 4.722460 0.000000 36 H 10.011702 2.496442 4.743499 4.529462 1.776337 37 H 9.101825 2.477302 4.902393 4.851697 1.774593 38 H 8.626798 4.035723 2.555396 3.477724 3.477747 39 H 10.468138 4.284694 4.517005 4.629726 3.485674 40 H 13.912069 4.525369 6.129694 4.669463 6.486940 41 H 12.949766 5.779081 6.579173 6.171709 5.528660 42 H 11.843094 4.733733 3.641655 2.543664 6.728302 43 H 6.626149 5.161073 4.675872 5.280758 5.932965 44 H 11.145822 6.905804 4.770782 5.188061 7.131296 45 H 4.584109 6.835399 6.000317 7.054683 6.644935 46 H 4.599698 5.577769 4.284843 5.819133 3.926722 47 H 2.673995 8.952459 7.732832 9.068178 8.158649 48 H 2.675438 8.051761 6.513407 8.165995 6.160569 36 37 38 39 40 36 H 0.000000 37 H 1.772808 0.000000 38 H 3.980309 4.814988 0.000000 39 H 3.101664 4.648981 2.431045 0.000000 40 H 5.005584 6.211218 6.024488 4.948135 0.000000 41 H 4.485666 6.254282 4.764543 2.497109 4.296768 42 H 6.225601 7.024854 4.529840 5.271131 4.235904 43 H 6.833239 5.629221 6.630698 8.309454 9.360792 44 H 7.185303 8.315024 3.728923 4.618664 6.769886 45 H 7.957478 6.671978 7.474977 9.280744 11.206417 46 H 5.602824 5.074216 4.202890 5.925079 9.432928 47 H 9.708074 8.504172 8.805884 10.708092 13.292109 48 H 7.906762 7.329887 6.287017 7.990019 11.855239 41 42 43 44 45 41 H 0.000000 42 H 6.047904 0.000000 43 H 10.457479 7.607008 0.000000 44 H 5.585426 4.166205 9.364096 0.000000 45 H 11.628967 9.356135 2.292209 10.327794 0.000000 46 H 8.410566 7.839649 4.766615 7.354483 4.293781 47 H 13.164289 11.233190 4.717100 11.491114 2.456634 48 H 10.443757 10.028032 6.319100 8.931295 4.956222 46 47 48 46 H 0.000000 47 H 4.955896 0.000000 48 H 2.480915 4.301085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2838101 0.0627190 0.0597682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.1338300322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.0916257052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.002095 0.006960 0.002828 Rot= 1.000000 -0.000291 -0.000065 0.000363 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2579. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2228 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1452 486. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98699245 A.U. after 10 cycles NFock= 10 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 -0.000193725 -0.000046379 0.000058238 2 9 -0.000188135 -0.000388289 0.000144612 3 9 0.000048431 -0.000030687 0.000031627 4 8 -0.000081263 -0.000166377 0.000179857 5 7 0.000424978 0.000581401 -0.000471451 6 7 0.000227785 0.000196572 0.000088400 7 7 0.000627469 -0.000736757 -0.000369534 8 7 -0.000535286 0.000261481 0.000341321 9 7 -0.000179962 -0.000057586 0.000088799 10 6 -0.000036371 -0.000030604 0.000120727 11 6 -0.000036695 0.000436002 -0.000424195 12 6 0.000326067 0.000099005 -0.000031398 13 6 -0.000050570 0.000195532 -0.000304211 14 6 0.000075883 0.000084206 0.000067172 15 6 0.000337232 0.000096844 -0.000000969 16 6 -0.000007931 -0.000048056 -0.000203593 17 6 0.000196554 -0.000203152 0.000292284 18 6 -0.000217004 -0.000110248 -0.000417252 19 6 -0.000088702 -0.000006681 -0.000112808 20 6 -0.000118227 -0.000077107 0.000123197 21 6 -0.000015491 0.000828610 -0.000861182 22 6 -0.000120145 0.000021039 0.000082507 23 6 -0.000005538 0.000076950 -0.000021956 24 6 -0.000050369 0.000099305 -0.000195278 25 6 -0.000169439 -0.000963912 0.001331476 26 6 -0.000179595 0.000084218 -0.000262512 27 6 -0.000164521 -0.000224246 0.000508193 28 6 -0.000162217 0.000122337 -0.000313929 29 6 0.000223635 -0.000076717 0.000328155 30 6 0.000038284 -0.000025146 0.000098920 31 6 0.000412932 0.000112730 -0.000187995 32 1 -0.000293543 -0.000055256 0.000203379 33 1 0.000090274 -0.000059639 -0.000099410 34 1 0.000165900 0.000076961 -0.000093921 35 1 0.000041830 0.000096727 0.000024623 36 1 -0.000028917 0.000004679 0.000013714 37 1 0.000067490 -0.000040358 -0.000013831 38 1 -0.000242072 -0.000167094 0.000174144 39 1 0.000200921 0.000079886 0.000034558 40 1 0.000012492 0.000024141 -0.000060572 41 1 0.000000811 0.000001645 0.000078986 42 1 -0.000120970 0.000064377 -0.000074492 43 1 -0.000095198 0.000041161 -0.000028930 44 1 -0.000026308 -0.000053868 0.000127402 45 1 -0.000026933 -0.000062460 0.000033118 46 1 -0.000211370 -0.000080480 0.000028455 47 1 0.000047755 0.000043197 -0.000105967 48 1 0.000079774 -0.000017910 0.000051525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331476 RMS 0.000260454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099562 RMS 0.000249602 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= -4.73D-05 DEPred=-9.76D-05 R= 4.85D-01 Trust test= 4.85D-01 RLast= 1.26D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00235 0.00269 0.00345 0.00679 0.00685 Eigenvalues --- 0.01051 0.01087 0.01241 0.01431 0.01610 Eigenvalues --- 0.01610 0.01687 0.01700 0.01739 0.01791 Eigenvalues --- 0.01999 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02179 0.02189 0.02191 0.02203 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02291 0.02382 0.02472 Eigenvalues --- 0.02505 0.02557 0.02571 0.03787 0.04576 Eigenvalues --- 0.04797 0.05382 0.05410 0.05622 0.05684 Eigenvalues --- 0.05834 0.06411 0.07065 0.09175 0.12633 Eigenvalues --- 0.13950 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16145 0.16826 Eigenvalues --- 0.16980 0.18239 0.19593 0.21529 0.22005 Eigenvalues --- 0.22282 0.22531 0.23306 0.23631 0.23841 Eigenvalues --- 0.23889 0.24445 0.24630 0.24681 0.24834 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26036 0.27125 0.28411 0.28869 0.29204 Eigenvalues --- 0.29846 0.30887 0.32118 0.32755 0.34427 Eigenvalues --- 0.34501 0.34517 0.34594 0.34781 0.35111 Eigenvalues --- 0.35192 0.35380 0.35481 0.35492 0.35566 Eigenvalues --- 0.35632 0.35690 0.35736 0.35928 0.36010 Eigenvalues --- 0.36080 0.38415 0.40163 0.41945 0.42519 Eigenvalues --- 0.42939 0.43180 0.44722 0.45700 0.46058 Eigenvalues --- 0.46796 0.47055 0.47213 0.47469 0.47785 Eigenvalues --- 0.47851 0.48239 0.48438 0.49815 0.51883 Eigenvalues --- 0.52972 0.53159 0.55186 0.55984 0.59664 Eigenvalues --- 0.61313 0.65177 1.28086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.85615875D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20703 0.29010 0.50287 Iteration 1 RMS(Cart)= 0.02151144 RMS(Int)= 0.00006658 Iteration 2 RMS(Cart)= 0.00014491 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30168 -0.00008 0.00139 -0.00169 -0.00030 3.30138 R2 3.24420 -0.00002 0.00133 -0.00151 -0.00018 3.24403 R3 2.55834 0.00013 0.00138 -0.00144 -0.00007 2.55828 R4 2.53110 -0.00005 -0.00219 0.00241 0.00023 2.53133 R5 2.65528 -0.00055 -0.00220 0.00178 -0.00042 2.65486 R6 1.83737 -0.00014 -0.00013 0.00007 -0.00006 1.83731 R7 2.55763 -0.00087 -0.00097 0.00024 -0.00073 2.55690 R8 2.73724 -0.00011 -0.00110 0.00121 0.00011 2.73735 R9 2.53516 0.00041 0.00176 -0.00154 0.00023 2.53538 R10 2.44901 -0.00022 -0.00170 0.00172 0.00002 2.44903 R11 2.60632 -0.00056 -0.00128 0.00079 -0.00050 2.60582 R12 2.49820 0.00024 0.00048 -0.00028 0.00019 2.49839 R13 2.49861 -0.00085 -0.00264 0.00218 -0.00046 2.49815 R14 2.56100 -0.00031 -0.00118 0.00092 -0.00026 2.56074 R15 2.19150 -0.00021 -0.00042 0.00038 -0.00004 2.19146 R16 2.94754 -0.00080 -0.00025 -0.00138 -0.00164 2.94590 R17 2.92721 -0.00002 -0.00015 -0.00012 -0.00027 2.92694 R18 2.90283 0.00005 -0.00035 0.00050 0.00016 2.90298 R19 2.89558 -0.00016 -0.00042 0.00020 -0.00022 2.89536 R20 2.84823 -0.00025 -0.00076 0.00035 -0.00041 2.84782 R21 2.06663 0.00034 0.00111 -0.00086 0.00025 2.06688 R22 2.06310 0.00006 0.00023 -0.00015 0.00008 2.06318 R23 2.05821 -0.00017 0.00016 -0.00025 -0.00008 2.05812 R24 2.63281 0.00029 -0.00041 0.00075 0.00034 2.63316 R25 2.63647 -0.00044 -0.00064 0.00026 -0.00038 2.63609 R26 2.06056 0.00004 -0.00014 0.00025 0.00011 2.06067 R27 2.06461 0.00002 0.00017 -0.00017 -0.00000 2.06461 R28 2.06449 0.00006 0.00017 -0.00010 0.00007 2.06456 R29 2.61462 0.00009 -0.00017 0.00031 0.00014 2.61475 R30 2.62725 0.00005 -0.00032 0.00041 0.00009 2.62735 R31 2.04649 0.00013 0.00028 -0.00019 0.00009 2.04658 R32 2.58375 0.00018 0.00007 0.00013 0.00020 2.58395 R33 2.78908 -0.00020 -0.00047 0.00019 -0.00027 2.78881 R34 2.61971 -0.00019 0.00009 -0.00032 -0.00023 2.61948 R35 2.04555 -0.00006 -0.00014 0.00007 -0.00007 2.04547 R36 2.61790 -0.00020 -0.00001 -0.00023 -0.00024 2.61767 R37 2.04691 -0.00007 -0.00010 -0.00001 -0.00010 2.04681 R38 2.04167 -0.00004 0.00016 -0.00024 -0.00009 2.04158 R39 2.04066 -0.00008 -0.00021 0.00010 -0.00010 2.04056 R40 2.64589 -0.00020 -0.00104 0.00093 -0.00011 2.64578 R41 2.64636 -0.00062 -0.00103 0.00040 -0.00064 2.64572 R42 2.04155 -0.00013 -0.00022 0.00004 -0.00018 2.04137 R43 2.61808 0.00017 0.00006 0.00014 0.00020 2.61828 R44 2.04930 0.00006 0.00054 -0.00052 0.00002 2.04931 R45 2.61873 0.00027 0.00021 0.00008 0.00028 2.61901 R46 2.04741 0.00016 0.00050 -0.00031 0.00019 2.04760 R47 2.64519 -0.00036 -0.00082 0.00049 -0.00033 2.64485 R48 2.04859 -0.00002 0.00014 -0.00019 -0.00005 2.04854 R49 2.64399 -0.00019 -0.00056 0.00040 -0.00016 2.64384 R50 2.04878 -0.00005 0.00011 -0.00021 -0.00010 2.04868 R51 2.71267 0.00026 0.00078 -0.00052 0.00026 2.71292 A1 1.56086 -0.00028 -0.00139 0.00102 -0.00037 1.56050 A2 1.87849 -0.00053 -0.00040 -0.00105 -0.00145 1.87704 A3 2.09678 -0.00038 -0.00094 0.00044 -0.00050 2.09628 A4 1.91015 0.00017 -0.00064 0.00089 0.00025 1.91039 A5 2.26886 0.00020 0.00142 -0.00138 0.00004 2.26890 A6 1.95447 -0.00013 0.00068 -0.00119 -0.00050 1.95397 A7 1.79262 -0.00086 -0.00166 -0.00001 -0.00167 1.79095 A8 1.79238 -0.00092 -0.00182 -0.00038 -0.00220 1.79018 A9 1.87641 0.00028 -0.00036 -0.00086 -0.00122 1.87519 A10 1.90325 -0.00039 -0.00122 -0.00037 -0.00159 1.90167 A11 1.93063 -0.00031 -0.00062 0.00012 -0.00050 1.93013 A12 1.92437 -0.00026 0.00041 -0.00068 -0.00027 1.92410 A13 1.90878 -0.00023 -0.00134 0.00241 0.00108 1.90986 A14 1.91999 0.00088 0.00304 -0.00064 0.00240 1.92240 A15 1.94380 0.00014 -0.00150 0.00165 0.00015 1.94396 A16 1.95945 -0.00026 -0.00177 0.00038 -0.00138 1.95807 A17 1.85568 -0.00001 0.00043 -0.00011 0.00032 1.85600 A18 1.92521 0.00002 -0.00082 0.00056 -0.00025 1.92496 A19 1.90095 0.00003 0.00277 -0.00181 0.00096 1.90191 A20 1.87532 0.00008 0.00121 -0.00090 0.00031 1.87563 A21 1.93289 -0.00007 0.00074 -0.00102 -0.00028 1.93261 A22 1.89751 -0.00001 0.00014 -0.00043 -0.00029 1.89722 A23 1.87843 0.00011 0.00142 -0.00069 0.00073 1.87917 A24 1.89872 -0.00018 -0.00298 0.00211 -0.00086 1.89785 A25 1.94734 0.00016 0.00018 0.00058 0.00076 1.94811 A26 1.90825 -0.00001 0.00055 -0.00062 -0.00007 1.90818 A27 2.14545 0.00104 0.00219 -0.00093 0.00127 2.14672 A28 2.10669 -0.00095 -0.00207 0.00096 -0.00111 2.10558 A29 2.03102 -0.00009 -0.00010 -0.00005 -0.00015 2.03087 A30 1.92289 -0.00016 -0.00329 0.00312 -0.00017 1.92272 A31 1.92886 -0.00001 0.00015 -0.00013 0.00002 1.92888 A32 1.91907 0.00006 0.00080 -0.00066 0.00014 1.91921 A33 1.90110 0.00007 0.00100 -0.00101 -0.00001 1.90109 A34 1.89843 0.00003 0.00061 -0.00072 -0.00011 1.89832 A35 1.89289 0.00001 0.00080 -0.00067 0.00013 1.89302 A36 1.98494 0.00032 0.00059 0.00001 0.00060 1.98555 A37 2.11483 -0.00015 0.00081 -0.00128 -0.00046 2.11437 A38 2.18338 -0.00017 -0.00139 0.00125 -0.00013 2.18325 A39 2.08166 0.00043 0.00046 0.00019 0.00065 2.08231 A40 2.04207 -0.00033 -0.00033 -0.00019 -0.00053 2.04155 A41 2.15942 -0.00010 -0.00011 -0.00000 -0.00011 2.15931 A42 2.13223 0.00012 -0.00004 0.00024 0.00019 2.13243 A43 2.05756 -0.00023 -0.00274 0.00262 -0.00012 2.05744 A44 2.09337 0.00011 0.00278 -0.00286 -0.00008 2.09329 A45 2.00293 0.00005 -0.00044 0.00060 0.00016 2.00309 A46 2.07255 -0.00040 -0.00200 0.00132 -0.00068 2.07187 A47 2.20763 0.00035 0.00242 -0.00192 0.00050 2.20813 A48 2.04689 0.00008 0.00078 -0.00069 0.00009 2.04698 A49 2.11243 -0.00001 0.00026 -0.00028 -0.00002 2.11241 A50 2.12386 -0.00007 -0.00104 0.00097 -0.00007 2.12379 A51 2.06749 0.00005 0.00085 -0.00088 -0.00003 2.06747 A52 2.12090 -0.00000 0.00075 -0.00080 -0.00005 2.12085 A53 2.09479 -0.00005 -0.00161 0.00169 0.00008 2.09487 A54 1.92756 0.00051 0.00160 -0.00043 0.00117 1.92874 A55 2.14063 -0.00012 -0.00044 0.00033 -0.00012 2.14051 A56 2.21498 -0.00039 -0.00115 0.00009 -0.00106 2.21392 A57 1.92154 0.00004 0.00055 -0.00044 0.00010 1.92164 A58 2.11187 -0.00006 0.00069 -0.00101 -0.00033 2.11154 A59 2.24970 0.00002 -0.00124 0.00146 0.00023 2.24993 A60 2.06897 -0.00000 0.00052 -0.00057 -0.00005 2.06892 A61 2.08491 0.00007 0.00086 -0.00081 0.00005 2.08496 A62 2.12930 -0.00006 -0.00138 0.00139 0.00001 2.12931 A63 2.12171 0.00042 0.00199 -0.00125 0.00073 2.12244 A64 2.08357 -0.00035 -0.00190 0.00134 -0.00056 2.08301 A65 2.07791 -0.00007 -0.00009 -0.00008 -0.00017 2.07774 A66 2.00192 0.00110 0.00250 -0.00009 0.00241 2.00433 A67 2.12434 -0.00049 -0.00085 -0.00020 -0.00105 2.12328 A68 2.15691 -0.00061 -0.00165 0.00030 -0.00135 2.15556 A69 2.10718 0.00006 0.00017 -0.00006 0.00010 2.10729 A70 2.10131 -0.00006 -0.00092 0.00086 -0.00006 2.10125 A71 2.07462 0.00000 0.00074 -0.00079 -0.00005 2.07457 A72 2.10639 -0.00002 -0.00089 0.00092 0.00004 2.10643 A73 2.07618 -0.00015 -0.00224 0.00198 -0.00026 2.07592 A74 2.10061 0.00017 0.00313 -0.00291 0.00022 2.10083 A75 2.08895 0.00012 0.00101 -0.00085 0.00016 2.08911 A76 2.10033 0.00007 0.00124 -0.00111 0.00013 2.10047 A77 2.09389 -0.00018 -0.00225 0.00196 -0.00029 2.09359 A78 2.08961 0.00021 0.00193 -0.00166 0.00027 2.08988 A79 2.10028 -0.00002 0.00039 -0.00041 -0.00002 2.10026 A80 2.09329 -0.00019 -0.00232 0.00207 -0.00025 2.09304 A81 2.09629 -0.00030 -0.00213 0.00174 -0.00040 2.09589 A82 2.09231 0.00013 0.00071 -0.00052 0.00019 2.09250 A83 2.09459 0.00017 0.00143 -0.00122 0.00021 2.09479 A84 3.14079 -0.00001 -0.00035 0.00019 -0.00017 3.14062 A85 3.14093 -0.00001 -0.00015 0.00009 -0.00006 3.14087 D1 0.00703 0.00000 -0.00015 0.00021 0.00006 0.00709 D2 3.14127 0.00005 0.00498 -0.00326 0.00171 -3.14020 D3 -0.00513 -0.00003 -0.00048 -0.00058 -0.00106 -0.00618 D4 3.12402 -0.00003 -0.00066 -0.00023 -0.00089 3.12313 D5 -2.82663 -0.00005 0.00565 -0.00534 0.00032 -2.82631 D6 -0.74025 -0.00041 0.00526 -0.00685 -0.00159 -0.74184 D7 1.37346 0.00024 0.00785 -0.00781 0.00004 1.37350 D8 3.03437 0.00004 -0.00015 0.00067 0.00052 3.03489 D9 0.01061 0.00007 0.00099 0.00117 0.00216 0.01277 D10 -1.04048 0.00024 0.00148 0.00330 0.00478 -1.03570 D11 1.04470 -0.00003 -0.00164 0.00501 0.00337 1.04807 D12 3.10985 0.00001 -0.00012 0.00366 0.00354 3.11339 D13 1.95590 0.00019 -0.00013 0.00290 0.00277 1.95866 D14 -2.24211 -0.00008 -0.00326 0.00461 0.00135 -2.24075 D15 -0.17696 -0.00004 -0.00173 0.00325 0.00152 -0.17543 D16 -0.01695 -0.00008 -0.00097 -0.00124 -0.00222 -0.01917 D17 3.12990 -0.00008 -0.00319 0.00185 -0.00134 3.12856 D18 -3.02544 0.00001 0.00054 -0.00087 -0.00032 -3.02576 D19 0.12142 0.00000 -0.00167 0.00223 0.00056 0.12197 D20 -0.00679 0.00003 0.00073 0.00023 0.00095 -0.00584 D21 -3.14070 -0.00003 -0.00463 0.00387 -0.00077 -3.14147 D22 0.00273 -0.00006 -0.00113 -0.00070 -0.00184 0.00090 D23 -3.12674 -0.00001 0.00006 -0.00017 -0.00010 -3.12684 D24 -0.00115 -0.00005 -0.00076 -0.00074 -0.00151 -0.00266 D25 3.13460 -0.00004 -0.00108 0.00029 -0.00079 3.13381 D26 0.01503 0.00004 0.00045 0.00072 0.00117 0.01621 D27 -3.13209 0.00004 0.00278 -0.00253 0.00025 -3.13185 D28 -0.00859 0.00001 0.00022 0.00004 0.00025 -0.00833 D29 3.13896 -0.00001 0.00054 -0.00101 -0.00048 3.13849 D30 -0.91637 0.00009 0.01256 0.00499 0.01755 -0.89882 D31 1.25237 0.00003 0.00902 0.00728 0.01629 1.26867 D32 -2.98480 -0.00002 0.00978 0.00633 0.01612 -2.96868 D33 -2.98923 0.00054 0.01401 0.00633 0.02034 -2.96889 D34 -0.82049 0.00048 0.01047 0.00862 0.01908 -0.80140 D35 1.22553 0.00043 0.01123 0.00768 0.01891 1.24443 D36 1.18064 -0.00025 0.01083 0.00601 0.01684 1.19748 D37 -2.93381 -0.00031 0.00729 0.00829 0.01558 -2.91822 D38 -0.88779 -0.00036 0.00806 0.00735 0.01541 -0.87239 D39 1.24054 -0.00019 -0.00578 0.00220 -0.00358 1.23696 D40 -0.84392 -0.00002 -0.00453 0.00202 -0.00251 -0.84642 D41 -2.95058 0.00002 -0.00336 0.00103 -0.00233 -2.95291 D42 -2.98625 -0.00023 -0.00671 0.00054 -0.00617 -2.99242 D43 1.21248 -0.00007 -0.00546 0.00035 -0.00510 1.20737 D44 -0.89419 -0.00003 -0.00429 -0.00063 -0.00493 -0.89912 D45 -0.87964 -0.00011 -0.00614 0.00269 -0.00345 -0.88309 D46 -2.96409 0.00006 -0.00489 0.00251 -0.00238 -2.96648 D47 1.21242 0.00010 -0.00372 0.00152 -0.00221 1.21022 D48 -3.04548 -0.00025 -0.01568 -0.00125 -0.01692 -3.06240 D49 0.08864 -0.00011 -0.01020 -0.00424 -0.01445 0.07419 D50 1.17425 -0.00027 -0.01404 -0.00175 -0.01579 1.15846 D51 -1.97483 -0.00013 -0.00856 -0.00475 -0.01331 -1.98814 D52 -0.94172 -0.00036 -0.01562 -0.00205 -0.01766 -0.95939 D53 2.19239 -0.00022 -0.01014 -0.00504 -0.01519 2.17720 D54 1.11984 -0.00012 -0.00160 -0.00187 -0.00347 1.11638 D55 -0.98197 -0.00010 -0.00081 -0.00255 -0.00336 -0.98532 D56 -3.07111 -0.00014 -0.00240 -0.00122 -0.00362 -3.07472 D57 -1.06809 0.00011 0.00240 -0.00399 -0.00159 -1.06968 D58 3.11329 0.00013 0.00318 -0.00467 -0.00149 3.11180 D59 1.02415 0.00008 0.00159 -0.00334 -0.00174 1.02240 D60 -3.12227 -0.00002 -0.00025 -0.00215 -0.00240 -3.12467 D61 1.05911 -0.00000 0.00054 -0.00283 -0.00229 1.05682 D62 -1.03003 -0.00005 -0.00105 -0.00150 -0.00255 -1.03258 D63 1.92942 -0.00008 -0.00359 0.00234 -0.00125 1.92816 D64 -1.22040 -0.00002 0.00214 -0.00155 0.00059 -1.21981 D65 -2.17475 -0.00007 -0.00747 0.00520 -0.00226 -2.17702 D66 0.95862 -0.00001 -0.00173 0.00132 -0.00041 0.95820 D67 -0.10484 0.00003 -0.00387 0.00281 -0.00106 -0.10590 D68 3.02853 0.00009 0.00186 -0.00108 0.00079 3.02931 D69 -0.00082 -0.00012 0.00066 -0.00140 -0.00075 -0.00157 D70 3.13203 0.00005 0.00298 -0.00213 0.00084 3.13287 D71 -3.13523 -0.00026 -0.00460 0.00147 -0.00313 -3.13835 D72 -0.00238 -0.00009 -0.00228 0.00074 -0.00154 -0.00392 D73 -3.13428 -0.00004 -0.00299 0.00247 -0.00053 -3.13481 D74 0.01562 -0.00010 -0.00356 0.00265 -0.00091 0.01471 D75 0.00030 0.00010 0.00213 -0.00034 0.00180 0.00210 D76 -3.13298 0.00004 0.00157 -0.00016 0.00141 -3.13157 D77 3.13539 0.00019 0.00306 -0.00121 0.00185 3.13724 D78 -0.00372 0.00015 0.00243 -0.00104 0.00139 -0.00233 D79 0.00236 0.00002 0.00079 -0.00050 0.00029 0.00265 D80 -3.13675 -0.00002 0.00016 -0.00033 -0.00017 -3.13692 D81 0.00164 -0.00004 -0.00056 -0.00028 -0.00083 0.00080 D82 -3.14036 -0.00004 -0.00102 0.00048 -0.00054 -3.14090 D83 3.13475 0.00002 -0.00001 -0.00043 -0.00044 3.13431 D84 -0.00725 0.00002 -0.00047 0.00032 -0.00015 -0.00739 D85 0.00258 0.00006 0.00100 0.00084 0.00184 0.00443 D86 -3.12530 0.00006 0.00118 0.00048 0.00166 -3.12364 D87 3.13096 -0.00000 -0.00034 0.00028 -0.00006 3.13090 D88 0.00308 0.00000 -0.00017 -0.00007 -0.00024 0.00284 D89 -2.94021 -0.00001 -0.00243 0.00256 0.00013 -2.94008 D90 0.20390 -0.00003 -0.00249 0.00204 -0.00045 0.20345 D91 0.21507 0.00005 -0.00105 0.00314 0.00209 0.21716 D92 -2.92401 0.00003 -0.00111 0.00262 0.00151 -2.92250 D93 -3.14130 -0.00002 -0.00051 0.00008 -0.00043 3.14146 D94 -0.00023 0.00005 0.00095 -0.00017 0.00078 0.00055 D95 -0.00220 0.00002 0.00013 -0.00009 0.00004 -0.00216 D96 3.13886 0.00009 0.00159 -0.00034 0.00125 3.14011 D97 3.13938 0.00004 0.00041 0.00029 0.00070 3.14008 D98 -0.00168 -0.00004 -0.00106 0.00054 -0.00052 -0.00220 D99 -0.00181 0.00003 0.00087 -0.00045 0.00041 -0.00140 D100 3.14031 -0.00004 -0.00061 -0.00020 -0.00081 3.13951 D101 -3.12981 -0.00001 0.00049 -0.00083 -0.00034 -3.13015 D102 0.02500 0.00001 0.00154 -0.00156 -0.00002 0.02498 D103 0.00928 0.00001 0.00055 -0.00031 0.00023 0.00951 D104 -3.11910 0.00003 0.00160 -0.00104 0.00056 -3.11854 D105 3.13169 0.00001 -0.00074 0.00104 0.00030 3.13199 D106 -0.00786 -0.00001 -0.00177 0.00185 0.00008 -0.00777 D107 -0.00745 -0.00001 -0.00080 0.00053 -0.00027 -0.00772 D108 3.13619 -0.00003 -0.00183 0.00135 -0.00048 3.13571 D109 -0.00470 -0.00000 0.00010 -0.00021 -0.00011 -0.00480 D110 -3.14006 0.00001 0.00038 -0.00019 0.00019 -3.13988 D111 3.12388 -0.00002 -0.00094 0.00052 -0.00042 3.12345 D112 -0.01149 -0.00001 -0.00067 0.00054 -0.00013 -0.01162 D113 0.00109 0.00001 0.00040 -0.00023 0.00017 0.00126 D114 -3.13845 -0.00001 -0.00011 -0.00008 -0.00018 -3.13863 D115 3.14060 0.00002 0.00144 -0.00105 0.00039 3.14099 D116 0.00107 0.00001 0.00094 -0.00090 0.00003 0.00110 D117 -0.00181 -0.00000 -0.00051 0.00051 0.00000 -0.00180 D118 -3.14090 0.00001 0.00004 0.00036 0.00040 -3.14050 D119 3.13358 -0.00001 -0.00077 0.00048 -0.00028 3.13330 D120 -0.00551 0.00000 -0.00022 0.00034 0.00011 -0.00540 D121 0.00360 -0.00000 0.00026 -0.00029 -0.00004 0.00357 D122 -3.14049 -0.00002 -0.00029 -0.00015 -0.00043 -3.14093 D123 -3.14004 0.00002 0.00076 -0.00045 0.00032 -3.13973 D124 -0.00095 -0.00000 0.00022 -0.00030 -0.00008 -0.00104 Item Value Threshold Converged? Maximum Force 0.001100 0.000002 NO RMS Force 0.000250 0.000001 NO Maximum Displacement 0.079365 0.000006 NO RMS Displacement 0.021515 0.000004 NO Predicted change in Energy=-3.400254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748437 -1.719682 2.589008 2 9 0 -3.540870 -0.966329 1.778739 3 9 0 -7.002921 -0.940071 -1.364980 4 8 0 -0.820464 0.220846 -1.286678 5 7 0 -2.096433 2.013343 0.693318 6 7 0 1.550813 -1.061032 0.248358 7 7 0 -1.833081 2.722264 -0.428656 8 7 0 -3.638344 3.565391 0.629424 9 7 0 8.620217 1.017431 -1.652618 10 6 0 -1.511316 -0.230062 -0.149521 11 6 0 -0.880875 -1.592537 0.270469 12 6 0 -1.344666 0.810202 0.985853 13 6 0 -3.000610 -0.432498 -0.467190 14 6 0 -0.811073 -2.563934 -0.912333 15 6 0 0.483167 -1.422190 0.888068 16 6 0 -3.941097 -0.786706 0.498005 17 6 0 -3.480566 -0.259308 -1.765480 18 6 0 2.650074 -0.991239 1.077957 19 6 0 -5.287160 -0.963110 0.230541 20 6 0 -4.822810 -0.426437 -2.087150 21 6 0 -3.180293 2.521665 1.299062 22 6 0 2.403136 -1.311034 2.384267 23 6 0 -5.704924 -0.775592 -1.077808 24 6 0 3.944920 -0.574596 0.505513 25 6 0 -2.783860 3.640886 -0.419581 26 6 0 5.140735 -0.708442 1.221303 27 6 0 3.981719 -0.029704 -0.783630 28 6 0 6.344790 -0.298867 0.671569 29 6 0 5.180872 0.381277 -1.343902 30 6 0 6.368286 0.249718 -0.615821 31 6 0 7.613720 0.674227 -1.190002 32 1 0 -1.538242 -2.012470 1.037151 33 1 0 -0.287660 1.069921 1.071226 34 1 0 -1.698956 0.422877 1.940118 35 1 0 -0.145937 -2.171570 -1.682230 36 1 0 -1.803486 -2.713511 -1.344068 37 1 0 -0.429682 -3.531668 -0.578225 38 1 0 -0.998973 1.172003 -1.380101 39 1 0 -2.768944 0.006968 -2.537226 40 1 0 -5.981164 -1.234603 1.015575 41 1 0 -5.183751 -0.289825 -3.099185 42 1 0 -3.586138 2.107908 2.210799 43 1 0 3.085056 -1.317721 3.221492 44 1 0 -2.855937 4.389865 -1.194674 45 1 0 5.140385 -1.147292 2.212990 46 1 0 3.056000 0.068006 -1.338211 47 1 0 7.267139 -0.406920 1.230802 48 1 0 5.202367 0.804971 -2.341564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.736439 4.676478 0.000000 4 O 4.609560 4.266939 6.290996 0.000000 5 N 5.061858 3.484678 6.085464 2.959988 0.000000 6 N 2.560522 5.317544 8.705393 3.102016 4.790844 7 N 5.958307 4.625457 6.404425 2.831729 1.353052 8 N 7.142536 4.676207 5.966341 4.774712 2.188704 9 N 9.351369 12.790682 15.747920 9.481293 11.015527 10 C 3.850324 2.894713 5.669143 1.404891 2.466902 11 C 2.836626 3.121312 6.370232 2.390965 3.828675 12 C 3.653970 2.933947 6.372262 2.405520 1.448544 13 C 5.005251 2.370876 4.133056 2.418978 2.854199 14 C 3.924822 4.152831 6.417227 2.809844 5.018141 15 C 1.747016 4.146562 7.832635 3.021348 4.300599 16 C 5.218665 1.353781 3.587339 3.733444 3.358751 17 C 6.243295 3.614554 3.609823 2.745167 3.623045 18 C 2.535770 6.230530 9.957453 4.370958 5.630701 19 C 6.524047 2.333764 2.343087 4.863648 4.387957 20 C 7.387674 4.108521 2.353345 4.132615 4.595287 21 C 5.923505 3.539238 5.804587 4.189107 1.341666 22 C 1.716666 5.984705 10.132540 5.119969 5.844391 23 C 7.482159 3.588783 1.339522 4.989435 4.892468 24 C 3.983677 7.603395 11.112494 5.153014 6.575002 25 C 7.089741 5.160630 6.299160 4.037754 2.088060 26 C 4.710149 8.703304 12.418168 6.533715 7.750063 27 C 4.968383 8.002022 11.037620 4.834955 6.580225 28 C 6.083952 9.969836 13.517399 7.446187 8.752202 29 C 6.287153 9.361395 12.255253 6.003753 7.731305 30 C 6.762557 10.266649 13.444926 7.220042 8.745038 31 C 8.194134 11.658891 14.706555 8.446914 9.981343 32 H 2.779008 2.378000 6.064898 3.301982 4.078844 33 H 3.340516 3.902597 7.420910 2.562132 2.074734 34 H 3.316828 2.312701 6.396354 3.350340 2.059631 35 H 4.387207 4.995647 6.973913 2.516963 5.192414 36 H 4.792609 3.977823 5.493601 3.095170 5.155571 37 H 3.834400 4.670732 7.109348 3.838747 5.928072 38 H 5.212400 4.583882 6.364627 0.972262 2.492256 39 H 6.452253 4.491183 4.494175 2.325121 3.861894 40 H 6.928096 2.570880 2.607255 5.835369 5.073868 41 H 8.342115 5.191421 2.596087 4.752288 5.405478 42 H 5.795000 3.104779 5.809542 4.841725 2.128593 43 H 2.453854 6.790281 11.088085 6.159860 6.658490 44 H 8.039547 6.164343 6.755346 4.640294 3.128772 45 H 4.445023 8.693994 12.661149 7.046361 8.041801 46 H 4.893233 7.369119 10.109343 3.879818 5.870180 47 H 6.786866 10.836338 14.514025 8.493592 9.686229 48 H 7.107877 9.826424 12.368021 6.142352 7.996447 6 7 8 9 10 6 N 0.000000 7 N 5.120783 0.000000 8 N 6.962497 2.255964 0.000000 9 N 7.609874 10.661893 12.726827 0.000000 10 C 3.197727 2.982897 4.420008 10.318115 0.000000 11 C 2.489195 4.473587 5.859753 10.038971 1.558906 12 C 3.525510 2.428037 3.602648 10.310352 1.548869 13 C 4.650002 3.364095 4.194328 11.770775 1.536193 14 C 3.030582 5.405769 6.923807 10.115504 2.553269 15 C 1.295968 4.926994 6.475316 8.866703 2.544745 16 C 5.504422 4.197060 4.364595 12.871158 2.575457 17 C 5.478420 3.659383 4.515394 12.168473 2.547572 18 C 1.378941 6.013207 7.778705 6.865377 4.404913 19 C 6.838697 5.093838 4.835806 14.173353 3.865074 20 C 6.817653 4.647947 4.971663 13.527326 3.841739 21 C 6.026862 2.200052 1.321965 12.256719 3.529289 22 C 2.313236 6.490420 7.959803 7.769832 4.786598 23 C 7.381457 5.258095 5.101914 14.448356 4.329626 24 C 2.456521 6.717682 8.640644 5.389849 5.506204 25 C 6.429897 1.322093 1.355084 11.766727 4.083691 26 C 3.736104 7.945201 9.782034 4.831651 6.808655 27 C 2.835126 6.442921 8.543231 4.833973 5.533143 28 C 4.872599 8.787224 10.705010 3.508852 7.899198 29 C 4.218160 7.450733 9.581815 3.511280 6.825369 30 C 5.066845 8.568018 10.614941 2.595288 7.907955 31 C 6.468295 9.696192 11.759170 1.159671 9.228576 32 H 3.327115 4.965202 5.974045 10.936610 2.141470 33 H 2.932245 2.714444 4.201148 9.315167 2.162756 34 H 3.952852 3.303977 3.918487 10.942878 2.197301 35 H 2.799897 5.326116 7.103054 9.328239 2.825405 36 H 4.064213 5.512396 6.832715 11.075591 2.771250 37 H 3.272559 6.411207 7.881763 10.185739 3.500618 38 H 3.760284 2.001073 4.090572 9.624290 1.934582 39 H 5.249801 3.562968 4.842097 11.468066 2.709049 40 H 7.572941 5.911785 5.355172 15.013035 4.727166 41 H 7.560103 5.237499 5.581532 13.940982 4.710718 42 H 6.346781 3.227595 2.151216 12.849522 3.916899 43 H 3.355491 7.337107 8.704465 7.736141 5.802877 44 H 7.156400 2.100930 2.149244 11.970176 4.923826 45 H 4.092951 8.401249 10.088764 5.633664 7.118139 46 H 2.461202 5.636975 7.804968 5.653386 4.728869 47 H 5.836903 9.765223 11.621982 3.489083 8.888073 48 H 4.850104 7.538750 9.726503 3.493062 7.137919 11 12 13 14 15 11 C 0.000000 12 C 2.549516 0.000000 13 C 2.526481 2.529385 0.000000 14 C 1.532158 3.908021 3.087919 0.000000 15 C 1.507002 2.886886 3.866900 2.494009 0.000000 16 C 3.172711 3.087000 1.393407 3.865830 4.486658 17 C 3.561037 3.643591 1.394959 3.628409 4.909663 18 C 3.671674 4.383106 5.884717 4.291173 2.217490 19 C 4.451193 4.388438 2.448813 4.889187 5.825784 20 C 4.738883 4.803136 2.438180 4.695010 6.164158 21 C 4.824105 2.529176 3.446595 6.030489 5.398505 22 C 3.915624 4.527827 6.172771 4.771632 2.436647 23 C 5.075106 5.077922 2.793543 5.212996 6.524969 24 C 4.937585 5.488908 7.014750 5.346702 3.584480 25 C 5.611260 3.472650 4.079424 6.529509 6.165886 26 C 6.159991 6.664993 8.319173 6.589330 4.723708 27 C 5.215207 5.675111 7.001092 5.423075 4.119886 28 C 7.351510 7.775381 9.415473 7.671093 5.972216 29 C 6.576238 6.942217 8.268464 6.690585 5.504782 30 C 7.531915 7.897413 9.394878 7.716720 6.300127 31 C 8.912314 9.219843 10.696322 9.029946 7.717392 32 H 1.093744 2.829767 2.626380 2.152528 2.111102 33 H 2.842850 1.091789 3.461804 4.172934 2.615022 34 H 2.742057 1.089112 2.867246 4.224436 3.045118 35 H 2.165283 4.176911 3.556663 1.090457 2.750232 36 H 2.171296 4.249189 2.721221 1.092544 3.446553 37 H 2.164276 4.704825 4.028257 1.092519 2.726391 38 H 3.221958 2.418293 2.722936 3.769793 3.751156 39 H 3.742509 3.884049 2.128814 3.617053 4.934710 40 H 5.166841 5.067468 3.424276 5.675719 6.468309 41 H 5.618396 5.712807 3.422551 5.392050 7.020997 42 H 4.977611 2.865088 3.737396 6.267459 5.547112 43 H 4.951027 5.398942 7.171146 5.815616 3.496514 44 H 6.468125 4.455628 4.879072 7.253723 7.019075 45 H 6.342492 6.884296 8.600587 6.869816 4.849811 46 H 4.565548 5.031698 6.139357 4.697098 3.714361 47 H 8.289635 8.700837 10.407232 8.631526 6.868079 48 H 7.041065 7.344071 8.504907 7.039438 6.136907 16 17 18 19 20 16 C 0.000000 17 C 2.369304 0.000000 18 C 6.619797 6.797470 0.000000 19 C 1.383669 2.782663 7.982392 0.000000 20 C 2.755039 1.390332 8.135164 2.423907 0.000000 21 C 3.487956 4.149144 6.810474 4.210022 4.780754 22 C 6.639442 7.276295 1.367367 7.993762 8.543440 23 C 2.365247 2.384787 8.631327 1.386169 1.385209 24 C 7.888873 7.771400 1.475775 9.244341 9.144230 25 C 4.667412 4.184299 7.295673 5.280714 4.845743 26 C 9.110925 9.135066 2.510760 10.477950 10.502267 27 C 8.061431 7.530103 2.482607 9.370800 8.909338 28 C 10.298913 10.123162 3.780934 11.659245 11.504004 29 C 9.379080 8.695320 3.762199 10.670798 10.063721 30 C 10.421045 9.928783 4.270125 11.748902 11.307637 31 C 11.768496 11.148356 5.705716 13.081724 12.517333 32 H 2.750798 3.834180 4.311214 3.975696 4.802618 33 H 4.138025 4.473075 3.588691 5.462139 5.725558 34 H 2.927453 4.167849 4.653719 4.209373 5.167077 35 H 4.590699 3.844922 4.102376 5.617049 5.008253 36 H 3.416898 3.002215 5.354122 4.204673 3.859948 37 H 4.585099 4.628802 4.322223 5.553979 5.587387 38 H 4.002490 2.890584 4.902775 5.053852 4.204363 39 H 3.349103 1.083006 6.590274 3.865617 2.146806 40 H 2.151828 3.865030 8.634893 1.082419 3.409079 41 H 3.838080 2.163455 8.905577 3.398688 1.083123 42 H 3.382078 4.628785 7.055379 4.030638 5.140489 43 H 7.554217 8.312492 2.211457 8.897502 9.566108 44 H 5.553343 4.725547 8.027283 6.049497 5.278435 45 H 9.249028 9.536118 2.741223 10.615918 10.875482 46 H 7.284339 6.558688 2.669203 8.551753 7.929756 47 H 11.238585 11.158524 4.656402 12.606358 12.536987 48 H 9.705645 8.766864 4.629654 10.944040 10.103726 21 22 23 24 25 21 C 0.000000 22 C 6.858712 0.000000 23 C 4.784890 8.832513 0.000000 24 C 7.809303 2.539519 9.780940 0.000000 25 C 2.088910 7.699870 5.335836 7.993908 0.000000 26 C 8.926317 3.034807 11.086872 1.400087 9.187402 27 C 7.882989 3.764214 9.719770 1.400054 7.705766 28 C 9.953711 4.415253 12.185368 2.421359 10.002226 29 C 9.026384 4.947624 10.950329 2.421075 8.655425 30 C 10.000194 5.211420 12.125473 2.794564 9.762188 31 C 11.230280 6.623205 13.397792 4.230180 10.839940 32 H 4.829422 4.223884 4.833648 5.693434 5.969427 33 H 3.244502 3.825363 6.113183 4.575937 3.881157 34 H 2.647683 4.475586 5.156741 5.908162 4.135309 35 H 6.334183 4.875930 5.763369 4.906287 6.506732 36 H 6.024019 5.793366 4.364360 6.406253 6.495704 37 H 6.908902 4.661806 5.972748 5.390353 7.550686 38 H 3.709132 5.648919 5.102008 5.572093 3.194339 39 H 4.605433 7.260071 3.370798 7.394082 4.205948 40 H 4.694124 8.495625 2.160845 9.961070 6.004400 41 H 5.591324 9.416579 2.143258 9.818735 5.328250 42 H 1.080356 6.898597 4.859913 8.174390 3.148423 43 H 7.595474 1.079818 9.800083 2.944171 8.502316 44 H 3.132745 8.542066 5.900197 8.590003 1.080247 45 H 9.139486 2.747487 11.339675 2.161619 9.625526 46 H 7.201875 4.023037 8.805296 2.145328 6.907483 47 H 10.850350 5.080003 13.181047 3.404599 10.960432 48 H 9.298935 5.886141 11.093433 3.404442 8.690010 26 27 28 29 30 26 C 0.000000 27 C 2.413247 0.000000 28 C 1.385536 2.788218 0.000000 29 C 2.787360 1.385921 2.424752 0.000000 30 C 2.408315 2.408722 1.399596 1.399058 0.000000 31 C 3.720460 3.721839 2.454086 2.455250 1.435617 32 H 6.807579 6.141382 8.075413 7.519703 8.388266 33 H 5.714243 4.783019 6.784004 6.017634 6.915235 34 H 6.969788 6.316146 8.175083 7.623553 8.464231 35 H 6.206460 4.736308 7.153805 5.916619 7.031001 36 H 7.669657 6.401992 8.734283 7.639304 8.722897 37 H 6.499111 5.636169 7.609630 6.883002 7.778989 38 H 6.928159 5.158214 7.765543 6.230332 7.463996 39 H 8.786431 6.974804 9.666957 8.047590 9.340220 40 H 11.136238 10.195487 12.366208 11.522554 12.544863 41 H 11.199860 9.457023 12.129548 10.533603 11.828261 42 H 9.223298 8.414776 10.333689 9.616528 10.513477 43 H 2.932199 4.301627 4.262164 5.303005 5.287857 44 H 9.786543 8.151999 10.493828 8.982279 10.127298 45 H 1.084450 3.401653 2.132228 3.871646 3.385491 46 H 3.391181 1.083542 3.871686 2.147849 3.395013 47 H 2.147696 3.872236 1.084040 3.406297 2.156183 48 H 3.871465 2.147981 3.406252 1.084116 2.155426 31 32 33 34 35 31 C 0.000000 32 H 9.794742 0.000000 33 H 8.228094 3.326598 0.000000 34 H 9.827856 2.602325 1.779156 0.000000 35 H 8.279681 3.059225 4.255452 4.718520 0.000000 36 H 10.009210 2.496401 4.737693 4.542437 1.776379 37 H 9.097260 2.479175 4.890346 4.857112 1.774600 38 H 8.629160 4.034202 2.554485 3.474913 3.463876 39 H 10.490947 4.285899 4.506392 4.622171 3.515283 40 H 13.904283 4.510554 6.142469 4.683943 6.496610 41 H 12.974962 5.776375 6.573655 6.168169 5.561321 42 H 11.792273 4.748562 3.640879 2.544416 6.730868 43 H 6.628569 5.160321 4.658293 5.249607 5.934212 44 H 11.109442 6.907043 4.769944 5.186763 7.115773 45 H 4.584285 6.836314 5.973553 7.022569 6.645832 46 H 4.600248 5.574745 4.241377 5.786448 3.922556 47 H 2.673815 8.952654 7.699448 9.032306 8.158029 48 H 2.675409 8.049193 6.469755 8.130625 6.156206 36 37 38 39 40 36 H 0.000000 37 H 1.772917 0.000000 38 H 3.968093 4.805375 0.000000 39 H 3.123578 4.672449 2.414341 0.000000 40 H 5.020765 6.215759 6.029366 4.947955 0.000000 41 H 4.514518 6.282194 4.754425 2.497033 4.296478 42 H 6.249880 7.038941 4.523704 5.255996 4.282183 43 H 6.833039 5.629636 6.637220 8.317870 9.331095 44 H 7.182473 8.307672 3.719856 4.584735 6.803447 45 H 7.957578 6.670965 7.482055 9.298084 11.186165 46 H 5.599238 5.068057 4.202781 5.947380 9.429073 47 H 9.707036 8.501628 8.811266 10.728107 13.275877 48 H 7.902955 7.323645 6.286155 8.013545 11.853338 41 42 43 44 45 41 H 0.000000 42 H 6.041310 0.000000 43 H 10.458523 7.567117 0.000000 44 H 5.562857 4.163864 9.347430 0.000000 45 H 11.642261 9.313889 2.295757 10.305990 0.000000 46 H 8.433419 7.802222 4.765709 7.324620 4.293325 47 H 13.182835 11.183844 4.720404 11.461620 2.456812 48 H 10.471104 9.982959 6.319527 8.893991 4.955717 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.481276 4.300437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2840202 0.0628991 0.0598031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.8330308795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7908497330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.001308 -0.002020 0.002133 Rot= 1.000000 -0.000044 -0.000008 -0.000042 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2493 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1329 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702204 A.U. after 10 cycles NFock= 10 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 -0.000140759 -0.000022313 -0.000020719 2 9 0.000087527 0.000014258 0.000042595 3 9 0.000118371 0.000011408 0.000044098 4 8 -0.000028766 -0.000013939 0.000046788 5 7 0.000017667 -0.000101758 -0.000081686 6 7 0.000054060 -0.000022346 0.000138768 7 7 0.000096441 0.000000576 0.000110252 8 7 0.000070781 -0.000113432 -0.000040670 9 7 -0.000153755 -0.000048277 0.000070684 10 6 0.000068781 -0.000066647 -0.000044918 11 6 0.000031264 0.000089332 -0.000145250 12 6 -0.000108808 0.000149830 -0.000096371 13 6 0.000043343 -0.000003057 -0.000126230 14 6 0.000011835 0.000050214 0.000002497 15 6 0.000231044 -0.000159712 -0.000006623 16 6 -0.000002628 0.000021252 -0.000005813 17 6 0.000060301 -0.000054143 0.000110230 18 6 -0.000069113 0.000121065 -0.000153311 19 6 0.000020121 0.000016775 -0.000076251 20 6 -0.000038183 -0.000045733 0.000084406 21 6 0.000091868 0.000380941 -0.000170233 22 6 0.000020384 -0.000043368 0.000027904 23 6 -0.000149016 0.000005760 -0.000094643 24 6 0.000044307 0.000017841 -0.000072654 25 6 -0.000227307 -0.000110989 0.000220474 26 6 -0.000082757 0.000072247 -0.000188034 27 6 -0.000072402 -0.000061396 0.000185451 28 6 -0.000178390 0.000042066 -0.000153286 29 6 0.000102060 -0.000083709 0.000258905 30 6 0.000037522 0.000001946 0.000006298 31 6 0.000294774 0.000087893 -0.000119733 32 1 0.000017327 -0.000078925 0.000071803 33 1 -0.000003971 -0.000051825 -0.000033427 34 1 -0.000096297 -0.000053789 0.000050565 35 1 -0.000023533 0.000044996 0.000095343 36 1 -0.000097026 0.000041083 -0.000020158 37 1 -0.000003126 -0.000032777 0.000021360 38 1 -0.000022822 0.000023202 -0.000003779 39 1 0.000127419 -0.000000513 0.000029539 40 1 0.000009093 0.000007297 -0.000030249 41 1 -0.000014470 -0.000000216 0.000042630 42 1 -0.000068440 0.000018586 0.000010708 43 1 -0.000007915 0.000018898 -0.000038882 44 1 -0.000014972 0.000013378 0.000026731 45 1 -0.000035684 -0.000055733 0.000046650 46 1 -0.000115544 -0.000057889 0.000025819 47 1 0.000043517 0.000028918 -0.000060689 48 1 0.000055881 0.000002722 0.000013111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380941 RMS 0.000092159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280608 RMS 0.000077875 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= -2.96D-05 DEPred=-3.40D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 2.5227D-01 2.0317D-01 Trust test= 8.70D-01 RLast= 6.77D-02 DXMaxT set to 2.03D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00234 0.00331 0.00398 0.00680 0.00727 Eigenvalues --- 0.01013 0.01087 0.01245 0.01436 0.01610 Eigenvalues --- 0.01610 0.01684 0.01707 0.01745 0.01790 Eigenvalues --- 0.02001 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02191 0.02204 0.02207 Eigenvalues --- 0.02216 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02336 0.02402 0.02481 Eigenvalues --- 0.02510 0.02562 0.02575 0.03819 0.04566 Eigenvalues --- 0.04810 0.05239 0.05411 0.05624 0.05684 Eigenvalues --- 0.05890 0.06615 0.07188 0.09227 0.12647 Eigenvalues --- 0.14884 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16023 0.16117 0.16912 Eigenvalues --- 0.17250 0.18592 0.19676 0.21922 0.22114 Eigenvalues --- 0.22337 0.22619 0.23280 0.23637 0.23853 Eigenvalues --- 0.24032 0.24237 0.24673 0.24763 0.24890 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25791 0.26802 0.28016 0.28900 0.29290 Eigenvalues --- 0.29668 0.30345 0.31891 0.32902 0.34418 Eigenvalues --- 0.34511 0.34531 0.34601 0.34820 0.35112 Eigenvalues --- 0.35227 0.35397 0.35474 0.35492 0.35542 Eigenvalues --- 0.35625 0.35664 0.35717 0.35930 0.35999 Eigenvalues --- 0.36038 0.38418 0.40155 0.41951 0.42527 Eigenvalues --- 0.43086 0.43209 0.44832 0.45786 0.46056 Eigenvalues --- 0.46686 0.46825 0.47316 0.47514 0.47734 Eigenvalues --- 0.47829 0.48087 0.48245 0.49559 0.51689 Eigenvalues --- 0.52981 0.53325 0.54863 0.56402 0.59085 Eigenvalues --- 0.61334 0.65184 1.28225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.23072081D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30400 0.32419 0.18366 0.18816 Iteration 1 RMS(Cart)= 0.01183024 RMS(Int)= 0.00002021 Iteration 2 RMS(Cart)= 0.00004589 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30138 -0.00006 0.00079 -0.00085 -0.00006 3.30132 R2 3.24403 0.00011 0.00068 -0.00044 0.00024 3.24427 R3 2.55828 0.00006 0.00063 -0.00049 0.00014 2.55841 R4 2.53133 -0.00013 -0.00107 0.00086 -0.00022 2.53111 R5 2.65486 -0.00006 -0.00061 0.00034 -0.00026 2.65460 R6 1.83731 0.00003 -0.00002 0.00003 0.00001 1.83732 R7 2.55690 -0.00012 0.00013 -0.00039 -0.00026 2.55664 R8 2.73735 0.00008 -0.00055 0.00061 0.00005 2.73740 R9 2.53538 0.00010 0.00056 -0.00033 0.00023 2.53562 R10 2.44903 -0.00015 -0.00072 0.00049 -0.00022 2.44880 R11 2.60582 -0.00024 -0.00017 -0.00025 -0.00042 2.60540 R12 2.49839 0.00009 0.00005 0.00008 0.00013 2.49853 R13 2.49815 -0.00024 -0.00076 0.00032 -0.00044 2.49771 R14 2.56074 -0.00025 -0.00029 -0.00007 -0.00036 2.56038 R15 2.19146 -0.00018 -0.00015 0.00004 -0.00010 2.19136 R16 2.94590 0.00002 0.00109 -0.00129 -0.00020 2.94570 R17 2.92694 0.00005 0.00017 -0.00012 0.00005 2.92699 R18 2.90298 -0.00025 -0.00026 -0.00020 -0.00046 2.90252 R19 2.89536 -0.00015 -0.00002 -0.00031 -0.00033 2.89503 R20 2.84782 -0.00001 -0.00001 -0.00011 -0.00012 2.84770 R21 2.06688 0.00007 0.00031 -0.00009 0.00022 2.06709 R22 2.06318 -0.00002 0.00004 -0.00004 -0.00000 2.06318 R23 2.05812 0.00009 0.00010 0.00003 0.00013 2.05826 R24 2.63316 -0.00010 -0.00041 0.00032 -0.00009 2.63307 R25 2.63609 -0.00023 -0.00000 -0.00036 -0.00036 2.63573 R26 2.06067 -0.00007 -0.00014 0.00005 -0.00009 2.06057 R27 2.06461 0.00009 0.00007 0.00007 0.00015 2.06475 R28 2.06456 0.00004 0.00002 0.00005 0.00007 2.06464 R29 2.61475 0.00001 -0.00017 0.00019 0.00002 2.61477 R30 2.62735 0.00005 -0.00020 0.00025 0.00005 2.62739 R31 2.04658 0.00006 0.00006 0.00006 0.00012 2.04671 R32 2.58395 0.00005 -0.00011 0.00020 0.00009 2.58404 R33 2.78881 -0.00007 0.00001 -0.00018 -0.00018 2.78863 R34 2.61948 -0.00002 0.00020 -0.00025 -0.00005 2.61943 R35 2.04547 -0.00003 -0.00001 -0.00006 -0.00006 2.04541 R36 2.61767 -0.00006 0.00017 -0.00026 -0.00010 2.61757 R37 2.04681 -0.00004 0.00003 -0.00011 -0.00007 2.04673 R38 2.04158 0.00003 0.00013 -0.00010 0.00003 2.04161 R39 2.04056 -0.00003 -0.00001 -0.00007 -0.00008 2.04048 R40 2.64578 -0.00016 -0.00035 0.00009 -0.00027 2.64552 R41 2.64572 -0.00028 0.00004 -0.00051 -0.00048 2.64524 R42 2.04137 -0.00001 0.00004 -0.00009 -0.00005 2.04132 R43 2.61828 0.00005 -0.00012 0.00021 0.00009 2.61837 R44 2.04931 0.00007 0.00021 -0.00008 0.00013 2.04944 R45 2.61901 0.00012 -0.00012 0.00031 0.00019 2.61920 R46 2.04760 0.00008 0.00007 0.00010 0.00018 2.04777 R47 2.64485 -0.00018 -0.00010 -0.00021 -0.00031 2.64454 R48 2.04854 0.00000 0.00009 -0.00009 0.00001 2.04855 R49 2.64384 -0.00012 -0.00012 -0.00008 -0.00019 2.64364 R50 2.04868 -0.00001 0.00012 -0.00014 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0.00050 3.14149 D116 0.00110 0.00001 0.00037 -0.00011 0.00026 0.00136 D117 -0.00180 -0.00000 -0.00021 0.00012 -0.00009 -0.00189 D118 -3.14050 0.00000 -0.00028 0.00044 0.00016 -3.14034 D119 3.13330 -0.00001 -0.00011 -0.00015 -0.00027 3.13303 D120 -0.00540 -0.00000 -0.00018 0.00016 -0.00001 -0.00541 D121 0.00357 0.00000 0.00013 -0.00009 0.00005 0.00361 D122 -3.14093 -0.00001 0.00020 -0.00040 -0.00021 -3.14113 D123 -3.13973 0.00001 0.00009 0.00020 0.00029 -3.13944 D124 -0.00104 0.00000 0.00015 -0.00011 0.00004 -0.00100 Item Value Threshold Converged? Maximum Force 0.000281 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.053962 0.000006 NO RMS Displacement 0.011836 0.000004 NO Predicted change in Energy=-6.056756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753303 -1.719317 2.596108 2 9 0 -3.553974 -0.962755 1.776459 3 9 0 -6.992147 -0.946263 -1.393536 4 8 0 -0.813931 0.226204 -1.270336 5 7 0 -2.100631 2.014876 0.703250 6 7 0 1.550143 -1.061294 0.253297 7 7 0 -1.827639 2.724762 -0.415639 8 7 0 -3.640428 3.569044 0.629444 9 7 0 8.612366 1.016037 -1.672213 10 6 0 -1.510939 -0.228153 -0.138492 11 6 0 -0.881461 -1.590970 0.281437 12 6 0 -1.352920 0.810185 0.999912 13 6 0 -2.997536 -0.432328 -0.466339 14 6 0 -0.815311 -2.562305 -0.901401 15 6 0 0.484213 -1.422281 0.895722 16 6 0 -3.944834 -0.785740 0.492397 17 6 0 -3.467513 -0.262846 -1.768560 18 6 0 2.651371 -0.991487 1.079914 19 6 0 -5.288633 -0.964065 0.214960 20 6 0 -4.807108 -0.432084 -2.100123 21 6 0 -3.188204 2.524569 1.301414 22 6 0 2.407661 -1.310987 2.386952 23 6 0 -5.696666 -0.779724 -1.096880 24 6 0 3.944390 -0.575155 0.503368 25 6 0 -2.777908 3.644055 -0.412750 26 6 0 5.142792 -0.709265 1.214492 27 6 0 3.976528 -0.030464 -0.785711 28 6 0 6.344899 -0.299844 0.660277 29 6 0 5.173841 0.380368 -1.350259 30 6 0 6.364061 0.248824 -0.626971 31 6 0 7.607604 0.673006 -1.205851 32 1 0 -1.537854 -2.010109 1.049549 33 1 0 -0.296263 1.068220 1.094227 34 1 0 -1.715604 0.421575 1.950576 35 1 0 -0.150334 -2.170706 -1.671755 36 1 0 -1.808721 -2.709431 -1.331878 37 1 0 -0.435460 -3.530962 -0.568085 38 1 0 -0.993465 1.177291 -1.362560 39 1 0 -2.749711 0.002150 -2.535098 40 1 0 -5.988363 -1.234719 0.995142 41 1 0 -5.160514 -0.298168 -3.115132 42 1 0 -3.601877 2.110395 2.209458 43 1 0 3.091706 -1.317281 3.222393 44 1 0 -2.843242 4.394014 -1.187457 45 1 0 5.145969 -1.148598 2.206035 46 1 0 3.048513 0.066766 -1.336710 47 1 0 7.269483 -0.408141 1.215765 48 1 0 5.191949 0.803916 -2.348037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449365 0.000000 3 F 8.746820 4.676556 0.000000 4 O 4.603331 4.266664 6.289691 0.000000 5 N 5.066759 3.482854 6.090302 2.958037 0.000000 6 N 2.560607 5.327452 8.700346 3.093211 4.795147 7 N 5.956653 4.624209 6.411306 2.828586 1.352914 8 N 7.151182 4.675502 5.976158 4.772088 2.189032 9 N 9.352305 12.799563 15.729880 9.467863 11.018567 10 C 3.850766 2.894939 5.668727 1.404752 2.467275 11 C 2.836658 3.126031 6.368804 2.390539 3.829677 12 C 3.658196 2.931038 6.372957 2.405321 1.448572 13 C 5.010361 2.370891 4.132886 2.418306 2.856778 14 C 3.924761 4.150877 6.403679 2.812810 5.017723 15 C 1.746984 4.158584 7.833470 3.015707 4.304940 16 C 5.231602 1.353855 3.587287 3.732802 3.359910 17 C 6.243951 3.614486 3.609813 2.743883 3.628529 18 C 2.535989 6.244382 9.955774 4.360592 5.635745 19 C 6.537986 2.333950 2.342976 4.862695 4.390430 20 C 7.391192 4.108509 2.353305 4.131265 4.601253 21 C 5.934836 3.538487 5.812006 4.187308 1.341791 22 C 1.716794 6.002922 10.138122 5.110515 5.849865 23 C 7.491534 3.588970 1.339407 4.988294 4.897114 24 C 3.983930 7.615540 11.106026 5.140994 6.579551 25 C 7.091434 5.159227 6.308151 4.034149 2.087675 26 C 4.711336 8.718590 12.414296 6.521658 7.755610 27 C 4.967705 8.008891 11.023610 4.821746 6.582726 28 C 6.085088 9.983637 13.509731 7.433226 8.757098 29 C 6.286783 9.367769 12.238182 5.990289 7.733463 30 C 6.763315 10.276762 13.431462 7.206803 8.748683 31 C 8.195093 11.668364 14.690473 8.433625 9.984743 32 H 2.779533 2.385391 6.070399 3.302579 4.078866 33 H 3.335805 3.899100 7.421722 2.562835 2.074793 34 H 3.331011 2.307876 6.394996 3.350441 2.059776 35 H 4.385769 4.993405 6.956082 2.519261 5.192630 36 H 4.793054 3.969703 5.475442 3.100218 5.152285 37 H 3.835013 4.670943 7.095928 3.840924 5.928356 38 H 5.206975 4.581424 6.363539 0.972267 2.488963 39 H 6.447002 4.490814 4.494543 2.323160 3.867722 40 H 6.946077 2.571123 2.607023 5.834504 5.075385 41 H 8.343330 5.191369 2.595920 4.750897 5.412310 42 H 5.812382 3.103874 5.815381 4.840638 2.128738 43 H 2.453975 6.810395 11.096330 6.149874 6.664061 44 H 8.038863 6.163191 6.765681 4.636336 3.128345 45 H 4.446728 8.712525 12.662216 7.035314 8.048549 46 H 4.891333 7.371878 10.091795 3.866303 5.871138 47 H 6.788603 10.852152 14.508347 8.480842 9.691889 48 H 7.107240 9.829740 12.346109 6.129094 7.997406 6 7 8 9 10 6 N 0.000000 7 N 5.117725 0.000000 8 N 6.965885 2.256372 0.000000 9 N 7.609066 10.653283 12.725818 0.000000 10 C 3.196537 2.982753 4.420764 10.314146 0.000000 11 C 2.488784 4.472886 5.861633 10.037230 1.558798 12 C 3.533786 2.427910 3.602949 10.319378 1.548897 13 C 4.647027 3.367261 4.198217 11.761876 1.535950 14 C 3.030138 5.404984 6.922299 10.113346 2.552292 15 C 1.295850 4.925677 6.480501 8.866034 2.544832 16 C 5.507075 4.198889 4.367561 12.869158 2.575417 17 C 5.468299 3.666794 4.523682 12.147769 2.546862 18 C 1.378721 6.009053 7.783836 6.865699 4.403637 19 C 6.839575 5.097409 4.841224 14.167569 3.864902 20 C 6.808020 4.656221 4.982037 13.504164 3.841134 21 C 6.033979 2.199883 1.321733 12.262609 3.530443 22 C 2.313043 6.486876 7.967617 7.771115 4.786003 23 C 7.376890 5.264492 5.110782 14.432746 4.329324 24 C 2.455867 6.711955 8.644058 5.390274 5.503908 25 C 6.427749 1.322164 1.354894 11.757171 4.083433 26 C 3.735632 7.939571 9.787296 4.831943 6.806921 27 C 2.833635 6.435571 8.542666 4.834465 5.529038 28 C 4.871871 8.780445 10.708688 3.509054 7.896668 29 C 4.216748 7.442474 9.580094 3.511579 6.820920 30 C 5.066073 8.560309 10.615661 2.595385 7.904540 31 C 6.467591 9.688031 11.758978 1.159617 9.224921 32 H 3.327160 4.964852 5.976977 10.935837 2.141853 33 H 2.941294 2.714579 4.201617 9.328429 2.162317 34 H 3.967967 3.303967 3.918788 10.961066 2.197326 35 H 2.797900 5.325109 7.100775 9.324176 2.824120 36 H 4.063386 5.510926 6.827971 11.072218 2.769402 37 H 3.273613 6.410576 7.881369 10.186140 3.499965 38 H 3.753958 1.996791 4.085949 9.612174 1.934268 39 H 5.234005 3.571406 4.850818 11.439814 2.707641 40 H 7.576905 5.914340 5.359354 15.012062 4.727117 41 H 7.547291 5.247230 5.593553 13.910478 4.710062 42 H 6.358419 3.227460 2.150718 12.862843 3.918379 43 H 3.355216 7.333031 8.713276 7.738168 5.802248 44 H 7.151084 2.100846 2.148769 11.953104 4.923392 45 H 4.092770 8.396863 10.096661 5.634037 7.117475 46 H 2.458812 5.629403 7.802157 5.654214 4.723485 47 H 5.836420 9.758801 11.627035 3.488845 8.886069 48 H 4.848577 7.529836 9.722254 3.492991 7.132739 11 12 13 14 15 11 C 0.000000 12 C 2.550299 0.000000 13 C 2.525746 2.529524 0.000000 14 C 1.531984 3.908671 3.080291 0.000000 15 C 1.506940 2.893064 3.867530 2.493606 0.000000 16 C 3.174453 3.085866 1.393359 3.859116 4.492696 17 C 3.557255 3.645180 1.394769 3.615751 4.904979 18 C 3.671219 4.391671 5.883341 4.290800 2.217224 19 C 4.452032 4.387932 2.448681 4.879677 5.830879 20 C 4.735562 4.804671 2.437991 4.680729 6.160654 21 C 4.826912 2.529483 3.450297 6.029868 5.406372 22 C 3.915343 4.534890 6.174907 4.771437 2.436351 23 C 5.073862 5.078629 2.793487 5.200330 6.525841 24 C 4.936595 5.497928 7.010782 5.345736 3.583907 25 C 5.611050 3.472323 4.082646 6.527593 6.166140 26 C 6.159515 6.674508 8.316660 6.588608 4.723597 27 C 5.212872 5.683147 6.992929 5.420823 4.118329 28 C 7.350566 7.784853 9.411053 7.669823 5.971846 29 C 6.573833 6.950299 8.259127 6.688104 5.503325 30 C 7.530448 7.906559 9.387719 7.714995 6.299508 31 C 8.910771 9.229041 10.688200 9.028035 7.716834 32 H 1.093858 2.826787 2.630206 2.152486 2.111388 33 H 2.841544 1.091788 3.461774 4.175243 2.617468 34 H 2.744477 1.089183 2.866004 4.224671 3.058058 35 H 2.164625 4.179681 3.547047 1.090407 2.748587 36 H 2.171072 4.246493 2.710653 1.092621 3.446230 37 H 2.164296 4.705944 4.021955 1.092558 2.726731 38 H 3.221573 2.417695 2.722202 3.772132 3.747151 39 H 3.736477 3.885904 2.128368 3.603790 4.925220 40 H 5.168824 5.066457 3.424151 5.667436 6.476056 41 H 5.614117 5.714876 3.422364 5.376590 7.015235 42 H 4.981769 2.865546 3.740395 6.267098 5.558941 43 H 4.950776 5.405574 7.174172 5.815543 3.496204 44 H 6.467323 4.455275 4.882355 7.251532 7.017185 45 H 6.342687 6.893992 8.600657 6.869613 4.850133 46 H 4.561928 5.038362 6.128731 4.693681 3.711691 47 H 8.289146 8.710726 10.403929 8.630568 6.868100 48 H 7.038176 7.351471 8.493336 7.036432 6.135202 16 17 18 19 20 16 C 0.000000 17 C 2.369215 0.000000 18 C 6.625514 6.788627 0.000000 19 C 1.383679 2.782542 7.987025 0.000000 20 C 2.754950 1.390356 8.127390 2.423732 0.000000 21 C 3.490723 4.156012 6.819996 4.214589 4.788852 22 C 6.649769 7.272176 1.367414 8.004427 8.541616 23 C 2.365323 2.384836 8.629774 1.386144 1.385158 24 C 7.892041 7.758575 1.475681 9.245709 9.131667 25 C 4.669485 4.192570 7.293378 5.285124 4.855902 26 C 9.116591 9.123335 2.510964 10.482301 10.491140 27 C 8.059279 7.512239 2.481967 9.365690 8.890514 28 C 10.302567 10.108613 3.781087 11.660985 11.489324 29 C 9.375789 8.675349 3.761726 10.663994 10.041997 30 C 10.420971 9.910847 4.270351 11.745861 11.288438 31 C 11.767362 11.128821 5.706094 13.077141 12.495840 32 H 2.757363 3.836437 4.311394 3.982348 4.806102 33 H 4.136597 4.474830 3.595990 5.461414 5.727347 34 H 2.924613 4.167684 4.671753 4.207006 5.166652 35 H 4.582566 3.827920 4.100219 5.605157 4.989173 36 H 3.404636 2.987986 5.353550 4.189128 3.842764 37 H 4.580019 4.616825 4.323581 5.545756 5.573284 38 H 4.000617 2.891322 4.894293 5.051974 4.204516 39 H 3.348853 1.083071 6.574749 3.865555 2.147241 40 H 2.151824 3.864877 8.643573 1.082386 3.408849 41 H 3.837951 2.163506 8.894080 3.398432 1.083085 42 H 3.384304 4.634107 7.071114 4.034287 5.146772 43 H 7.566261 8.309320 2.211391 8.910639 9.565773 44 H 5.555652 4.734315 8.020934 6.054397 5.289702 45 H 9.258019 9.527541 2.741505 10.624469 10.868308 46 H 7.278689 6.538634 2.667901 8.542734 7.908377 47 H 11.243965 11.144971 4.656792 12.610192 12.523567 48 H 9.699272 8.744144 4.629132 10.933312 10.078209 21 22 23 24 25 21 C 0.000000 22 C 6.870487 0.000000 23 C 4.791926 8.837389 0.000000 24 C 7.817868 2.539856 9.775101 0.000000 25 C 2.088050 7.699409 5.343875 7.989386 0.000000 26 C 8.937043 3.036062 11.083378 1.399947 9.183507 27 C 7.887817 3.763890 9.707157 1.399802 7.698285 28 C 9.963354 4.416521 12.178554 2.421335 9.996566 29 C 9.030656 4.947643 10.935169 2.420849 8.646437 30 C 10.007170 5.212470 12.113623 2.794892 9.754439 31 C 11.236731 6.624490 13.383792 4.230659 10.831204 32 H 4.832225 4.224276 4.839083 5.693189 5.970396 33 H 3.244565 3.826614 6.113934 4.586167 3.881297 34 H 2.648121 4.493720 5.155478 5.926501 4.134994 35 H 6.333561 4.873968 5.746921 4.903439 6.503897 36 H 6.019299 5.793378 4.346850 6.404807 6.492373 37 H 6.909565 4.663032 5.960640 5.391464 7.549308 38 H 3.705239 5.640747 5.101038 5.561938 3.189248 39 H 4.612343 7.249097 3.371104 7.374046 4.215285 40 H 4.697547 8.510945 2.160709 9.966767 6.007630 41 H 5.600333 9.411483 2.143057 9.801507 5.340487 42 H 1.080374 6.917507 4.865470 8.189570 3.147541 43 H 7.608366 1.079777 9.807169 2.944642 8.501852 44 H 3.131821 8.537882 5.909128 8.580413 1.080221 45 H 9.152537 2.749078 11.340549 2.161412 9.623689 46 H 7.203967 4.021760 8.789324 2.144889 6.899122 47 H 10.861461 5.081744 13.176017 3.404651 10.955474 48 H 9.300866 5.886017 11.074080 3.404226 8.679305 26 27 28 29 30 26 C 0.000000 27 C 2.412831 0.000000 28 C 1.385583 2.787944 0.000000 29 C 2.786792 1.386022 2.424113 0.000000 30 C 2.408406 2.409049 1.399433 1.398955 0.000000 31 C 3.720756 3.722378 2.454240 2.455543 1.435768 32 H 6.808116 6.139672 8.075540 7.517999 8.387715 33 H 5.723394 4.795624 6.794479 6.030811 6.927760 34 H 6.989866 6.331822 8.194940 7.639481 8.482605 35 H 6.203501 4.732515 7.150284 5.912544 7.027308 36 H 7.668651 6.398771 8.732487 7.635665 8.720238 37 H 6.500496 5.636176 7.610668 6.882917 7.779700 38 H 6.917654 5.147062 7.754056 6.218593 7.452270 39 H 8.766821 6.950087 9.644354 8.020572 9.314647 40 H 11.145710 10.194151 12.373177 11.519731 12.546496 41 H 11.183594 9.433102 12.109016 10.505907 11.802796 42 H 9.241736 8.425350 10.351211 9.626930 10.527616 43 H 2.933992 4.301593 4.264139 5.303437 5.289480 44 H 9.776992 8.139206 10.481812 8.967133 10.112922 45 H 1.084520 3.401229 2.132413 3.871142 3.385626 46 H 3.390702 1.083635 3.871502 2.148382 3.395546 47 H 2.147904 3.871963 1.084043 3.405575 2.155706 48 H 3.870884 2.148093 3.405516 1.084105 2.155004 31 32 33 34 35 31 C 0.000000 32 H 9.794148 0.000000 33 H 8.241217 3.319586 0.000000 34 H 9.846241 2.599333 1.779330 0.000000 35 H 8.275830 3.058839 4.261759 4.721364 0.000000 36 H 10.006195 2.496721 4.737527 4.537221 1.776510 37 H 9.097855 2.478912 4.892354 4.858495 1.774734 38 H 8.617264 4.034123 2.556127 3.474113 3.466345 39 H 10.463791 4.285730 4.508649 4.622399 3.496201 40 H 13.904464 4.517879 6.141120 4.681093 6.486216 41 H 12.946558 5.779185 6.576219 6.168211 5.540003 42 H 11.806052 4.752277 3.641010 2.545026 6.730883 43 H 6.630530 5.160822 4.658115 5.267957 5.932271 44 H 11.093531 6.908041 4.770125 5.186434 7.112092 45 H 4.584633 6.837627 5.980660 7.043571 6.643252 46 H 4.601082 5.571571 4.254397 5.799048 3.918056 47 H 2.673468 8.953386 7.709405 9.053186 8.154637 48 H 2.675278 8.046899 6.483788 8.144849 6.151888 36 37 38 39 40 36 H 0.000000 37 H 1.773172 0.000000 38 H 3.971422 4.807307 0.000000 39 H 3.112214 4.659161 2.416651 0.000000 40 H 5.005917 6.208957 6.027069 4.947859 0.000000 41 H 4.497633 6.266143 4.755290 2.497719 4.296139 42 H 6.243972 7.040302 4.520377 5.261340 4.284819 43 H 6.833275 5.631074 6.628220 8.307332 9.349605 44 H 7.179835 8.305798 3.714788 4.594927 6.807214 45 H 7.957433 6.672611 7.472434 9.281397 11.200314 46 H 5.594642 5.066803 4.191840 5.921125 9.423191 47 H 9.705680 8.502957 8.799867 10.706147 13.285421 48 H 7.898454 7.323055 6.274545 7.984221 11.846192 41 42 43 44 45 41 H 0.000000 42 H 6.048287 0.000000 43 H 10.454757 7.588086 0.000000 44 H 5.576939 4.162868 9.342873 0.000000 45 H 11.630204 9.335194 2.298137 10.298730 0.000000 46 H 8.407383 7.808932 4.764754 7.311644 4.292724 47 H 13.163343 11.203433 4.723020 11.450039 2.457280 48 H 10.439182 9.990447 6.319826 8.876940 4.955200 46 47 48 46 H 0.000000 47 H 4.955528 0.000000 48 H 2.482034 4.299525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830308 0.0629251 0.0598582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7209597206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6787872217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000619 0.000169 -0.001563 Rot= 1.000000 -0.000036 0.000016 -0.000036 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3591 837. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 232. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702546 A.U. after 9 cycles NFock= 9 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 -0.000036268 0.000010100 -0.000053340 2 9 0.000034358 -0.000039912 -0.000016015 3 9 0.000033850 0.000013990 0.000016881 4 8 0.000070586 -0.000070884 0.000002871 5 7 -0.000049838 -0.000153622 0.000112099 6 7 0.000001524 -0.000081957 0.000076563 7 7 -0.000194451 0.000132513 0.000056945 8 7 0.000207174 -0.000110998 -0.000091057 9 7 -0.000046511 -0.000020377 0.000023611 10 6 0.000026306 0.000015520 -0.000054036 11 6 -0.000023305 0.000050420 -0.000028579 12 6 0.000051077 -0.000025351 0.000032429 13 6 -0.000036959 0.000040733 0.000037938 14 6 -0.000010623 -0.000052489 -0.000031385 15 6 0.000001410 0.000032058 0.000030735 16 6 0.000010167 0.000015184 0.000034168 17 6 0.000002073 0.000008849 -0.000011494 18 6 -0.000039809 0.000056045 0.000000083 19 6 0.000021363 0.000011999 -0.000006784 20 6 -0.000020663 -0.000020176 0.000021494 21 6 0.000014522 -0.000074193 0.000101438 22 6 0.000055136 -0.000016816 0.000014456 23 6 -0.000042118 -0.000017983 -0.000054545 24 6 0.000043880 -0.000022303 0.000008190 25 6 -0.000052705 0.000221773 -0.000161136 26 6 0.000010896 0.000020560 -0.000043309 27 6 -0.000009451 0.000029122 -0.000025549 28 6 -0.000073046 -0.000012240 -0.000000645 29 6 0.000007700 -0.000030740 0.000068665 30 6 0.000010962 0.000006100 -0.000027021 31 6 0.000066888 0.000035563 -0.000031382 32 1 -0.000041941 -0.000027692 0.000049453 33 1 0.000007878 -0.000003023 -0.000005671 34 1 -0.000005873 0.000004973 -0.000016445 35 1 -0.000000030 0.000016950 0.000023659 36 1 0.000005337 -0.000013533 -0.000004925 37 1 0.000001626 -0.000003943 -0.000007045 38 1 0.000024272 0.000071970 -0.000064127 39 1 -0.000015637 0.000001201 0.000018094 40 1 -0.000000972 0.000001373 -0.000007066 41 1 -0.000005492 0.000001030 0.000004312 42 1 -0.000015004 -0.000007919 0.000020385 43 1 0.000019347 0.000002718 -0.000012299 44 1 -0.000001271 0.000019129 -0.000019733 45 1 -0.000015341 -0.000018872 0.000023592 46 1 -0.000014005 -0.000007536 0.000008205 47 1 0.000014543 0.000004081 -0.000005115 48 1 0.000008437 0.000008606 -0.000007564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221773 RMS 0.000051035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219043 RMS 0.000041651 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= -3.42D-06 DEPred=-6.06D-06 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 3.4168D-01 9.6615D-02 Trust test= 5.64D-01 RLast= 3.22D-02 DXMaxT set to 2.03D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00254 0.00342 0.00509 0.00681 0.00815 Eigenvalues --- 0.00958 0.01087 0.01245 0.01431 0.01610 Eigenvalues --- 0.01611 0.01685 0.01706 0.01742 0.01793 Eigenvalues --- 0.02001 0.02096 0.02104 0.02154 0.02160 Eigenvalues --- 0.02165 0.02188 0.02190 0.02201 0.02205 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02279 0.02290 0.02358 0.02401 0.02486 Eigenvalues --- 0.02552 0.02553 0.02573 0.03845 0.04548 Eigenvalues --- 0.04832 0.05406 0.05589 0.05650 0.05684 Eigenvalues --- 0.05884 0.06675 0.07274 0.09200 0.12583 Eigenvalues --- 0.14554 0.15846 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16023 0.16211 0.16891 Eigenvalues --- 0.17240 0.18651 0.19759 0.21579 0.21900 Eigenvalues --- 0.22300 0.22559 0.23237 0.23506 0.23690 Eigenvalues --- 0.23904 0.24210 0.24617 0.24760 0.24870 Eigenvalues --- 0.24991 0.24999 0.25000 0.25000 0.25210 Eigenvalues --- 0.26510 0.26661 0.28180 0.29051 0.29499 Eigenvalues --- 0.29696 0.31540 0.32754 0.33221 0.34285 Eigenvalues --- 0.34508 0.34526 0.34602 0.34821 0.35108 Eigenvalues --- 0.35230 0.35385 0.35473 0.35492 0.35514 Eigenvalues --- 0.35616 0.35695 0.35712 0.35934 0.36025 Eigenvalues --- 0.36097 0.38370 0.40028 0.41915 0.42525 Eigenvalues --- 0.43074 0.43181 0.44621 0.45401 0.45932 Eigenvalues --- 0.46682 0.46849 0.47256 0.47415 0.47607 Eigenvalues --- 0.47854 0.48090 0.48241 0.49464 0.51970 Eigenvalues --- 0.53033 0.53313 0.54758 0.56196 0.59900 Eigenvalues --- 0.61772 0.65203 1.28068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.52950581D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24852 0.19248 0.15944 0.14984 0.24971 Iteration 1 RMS(Cart)= 0.00384630 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30132 -0.00003 0.00091 -0.00094 -0.00003 3.30129 R2 3.24427 0.00004 0.00058 -0.00053 0.00005 3.24432 R3 2.55841 -0.00000 0.00062 -0.00062 0.00000 2.55842 R4 2.53111 -0.00004 -0.00106 0.00103 -0.00002 2.53109 R5 2.65460 0.00010 -0.00067 0.00073 0.00007 2.65466 R6 1.83732 0.00007 -0.00004 0.00008 0.00004 1.83736 R7 2.55664 0.00018 0.00012 -0.00002 0.00010 2.55674 R8 2.73740 0.00007 -0.00065 0.00071 0.00006 2.73746 R9 2.53562 -0.00006 0.00058 -0.00061 -0.00003 2.53559 R10 2.44880 -0.00004 -0.00069 0.00067 -0.00002 2.44878 R11 2.60540 -0.00002 -0.00005 0.00003 -0.00002 2.60539 R12 2.49853 -0.00001 0.00003 -0.00003 -0.00000 2.49852 R13 2.49771 0.00008 -0.00073 0.00077 0.00003 2.49775 R14 2.56038 -0.00007 -0.00017 0.00013 -0.00004 2.56033 R15 2.19136 -0.00006 -0.00011 0.00010 -0.00001 2.19134 R16 2.94570 0.00002 0.00095 -0.00090 0.00005 2.94575 R17 2.92699 0.00001 0.00004 -0.00002 0.00002 2.92701 R18 2.90252 0.00001 0.00009 -0.00010 -0.00002 2.90251 R19 2.89503 0.00005 0.00016 -0.00013 0.00003 2.89506 R20 2.84770 0.00003 -0.00006 0.00009 0.00003 2.84774 R21 2.06709 0.00007 0.00026 -0.00020 0.00006 2.06715 R22 2.06318 0.00001 0.00007 -0.00007 0.00000 2.06318 R23 2.05826 -0.00001 0.00002 -0.00003 -0.00000 2.05825 R24 2.63307 -0.00003 -0.00033 0.00030 -0.00003 2.63304 R25 2.63573 0.00001 0.00016 -0.00016 -0.00000 2.63573 R26 2.06057 -0.00001 -0.00006 0.00005 -0.00002 2.06055 R27 2.06475 -0.00000 -0.00002 0.00003 0.00001 2.06476 R28 2.06464 0.00000 -0.00001 0.00001 0.00000 2.06464 R29 2.61477 -0.00000 -0.00018 0.00017 -0.00000 2.61477 R30 2.62739 0.00002 -0.00024 0.00026 0.00002 2.62741 R31 2.04671 -0.00002 -0.00000 -0.00001 -0.00001 2.04669 R32 2.58404 -0.00002 -0.00014 0.00013 -0.00001 2.58403 R33 2.78863 0.00000 0.00005 -0.00005 0.00000 2.78863 R34 2.61943 0.00001 0.00021 -0.00020 0.00001 2.61944 R35 2.04541 -0.00000 0.00002 -0.00002 -0.00000 2.04541 R36 2.61757 -0.00003 0.00020 -0.00021 -0.00002 2.61755 R37 2.04673 -0.00000 0.00006 -0.00007 -0.00000 2.04673 R38 2.04161 0.00002 0.00010 -0.00008 0.00002 2.04163 R39 2.04048 0.00000 0.00001 -0.00001 0.00000 2.04048 R40 2.64552 -0.00004 -0.00026 0.00023 -0.00003 2.64549 R41 2.64524 -0.00000 0.00020 -0.00021 -0.00001 2.64524 R42 2.04132 0.00003 0.00003 -0.00000 0.00002 2.04135 R43 2.61837 -0.00002 -0.00015 0.00014 -0.00001 2.61836 R44 2.04944 0.00003 0.00016 -0.00013 0.00003 2.04947 R45 2.61920 0.00000 -0.00020 0.00020 0.00001 2.61921 R46 2.04777 0.00001 0.00001 -0.00000 0.00001 2.04778 R47 2.64454 -0.00000 0.00001 -0.00002 -0.00001 2.64454 R48 2.04855 0.00001 0.00009 -0.00008 0.00001 2.04855 R49 2.64364 -0.00002 -0.00004 0.00003 -0.00002 2.64362 R50 2.04866 0.00001 0.00013 -0.00012 0.00001 2.04867 R51 2.71321 0.00002 0.00003 -0.00001 0.00002 2.71323 A1 1.56021 0.00002 -0.00027 0.00030 0.00003 1.56024 A2 1.87675 0.00013 0.00083 -0.00059 0.00024 1.87699 A3 2.09623 0.00018 -0.00016 0.00037 0.00022 2.09644 A4 1.91019 -0.00011 -0.00030 0.00019 -0.00012 1.91008 A5 2.26919 -0.00007 0.00047 -0.00054 -0.00007 2.26912 A6 1.95399 0.00005 0.00061 -0.00056 0.00005 1.95404 A7 1.79056 0.00018 0.00040 -0.00016 0.00024 1.79080 A8 1.78954 0.00021 0.00080 -0.00055 0.00025 1.78980 A9 1.87493 0.00001 0.00071 -0.00061 0.00010 1.87503 A10 1.90154 0.00004 0.00038 -0.00017 0.00021 1.90174 A11 1.92970 0.00005 0.00028 -0.00006 0.00022 1.92992 A12 1.92505 -0.00003 -0.00036 0.00023 -0.00012 1.92493 A13 1.90936 -0.00003 -0.00090 0.00069 -0.00022 1.90914 A14 1.92275 -0.00003 -0.00008 -0.00010 -0.00018 1.92257 A15 1.94310 0.00003 -0.00019 0.00025 0.00006 1.94316 A16 1.95834 0.00000 -0.00031 0.00041 0.00010 1.95844 A17 1.85652 -0.00001 -0.00035 0.00031 -0.00005 1.85647 A18 1.92472 -0.00000 -0.00009 0.00013 0.00004 1.92476 A19 1.90195 0.00000 0.00082 -0.00086 -0.00004 1.90190 A20 1.87598 -0.00002 0.00017 -0.00029 -0.00012 1.87586 A21 1.93299 0.00012 0.00024 -0.00006 0.00018 1.93317 A22 1.89727 0.00002 0.00019 0.00002 0.00021 1.89747 A23 1.87926 -0.00009 0.00023 -0.00052 -0.00028 1.87897 A24 1.89723 -0.00004 -0.00054 0.00058 0.00004 1.89727 A25 1.94803 -0.00003 -0.00028 0.00013 -0.00014 1.94789 A26 1.90837 0.00002 0.00017 -0.00017 0.00001 1.90838 A27 2.14703 -0.00011 0.00016 -0.00030 -0.00014 2.14689 A28 2.10512 0.00010 -0.00008 0.00019 0.00012 2.10524 A29 2.03103 0.00001 -0.00008 0.00010 0.00002 2.03105 A30 1.92208 -0.00005 -0.00106 0.00096 -0.00010 1.92198 A31 1.92870 0.00003 0.00020 -0.00015 0.00004 1.92874 A32 1.91941 0.00001 0.00017 -0.00015 0.00002 1.91943 A33 1.90126 0.00001 0.00038 -0.00035 0.00002 1.90129 A34 1.89855 0.00001 0.00020 -0.00019 0.00001 1.89856 A35 1.89327 -0.00001 0.00014 -0.00014 0.00000 1.89327 A36 1.98580 -0.00003 -0.00023 0.00019 -0.00004 1.98576 A37 2.11452 -0.00000 0.00056 -0.00054 0.00001 2.11453 A38 2.18286 0.00003 -0.00032 0.00035 0.00003 2.18289 A39 2.08230 -0.00003 -0.00013 0.00008 -0.00005 2.08225 A40 2.04171 0.00004 0.00000 0.00006 0.00007 2.04178 A41 2.15916 -0.00001 0.00012 -0.00014 -0.00001 2.15914 A42 2.13236 -0.00001 -0.00008 0.00007 -0.00001 2.13235 A43 2.05691 0.00000 -0.00091 0.00090 -0.00001 2.05690 A44 2.09388 0.00000 0.00099 -0.00097 0.00003 2.09391 A45 2.00302 0.00000 -0.00026 0.00026 -0.00000 2.00302 A46 2.07134 0.00002 -0.00022 0.00024 0.00002 2.07136 A47 2.20872 -0.00002 0.00048 -0.00049 -0.00001 2.20871 A48 2.04710 0.00001 0.00025 -0.00023 0.00002 2.04712 A49 2.11243 -0.00000 0.00012 -0.00012 0.00000 2.11244 A50 2.12365 -0.00001 -0.00037 0.00035 -0.00002 2.12363 A51 2.06757 0.00000 0.00037 -0.00036 0.00001 2.06757 A52 2.12095 0.00000 0.00033 -0.00032 0.00001 2.12096 A53 2.09467 -0.00001 -0.00069 0.00068 -0.00002 2.09465 A54 1.92928 -0.00006 -0.00027 0.00019 -0.00008 1.92920 A55 2.14054 0.00004 -0.00018 0.00023 0.00005 2.14059 A56 2.21335 0.00002 0.00045 -0.00043 0.00002 2.21338 A57 1.92172 -0.00004 0.00015 -0.00019 -0.00004 1.92168 A58 2.11159 0.00004 0.00049 -0.00042 0.00006 2.11166 A59 2.24979 -0.00000 -0.00064 0.00061 -0.00003 2.24976 A60 2.06893 -0.00000 0.00028 -0.00028 -0.00000 2.06893 A61 2.08511 0.00001 0.00029 -0.00027 0.00002 2.08513 A62 2.12915 -0.00001 -0.00057 0.00056 -0.00001 2.12913 A63 2.12302 -0.00002 0.00014 -0.00016 -0.00001 2.12301 A64 2.08253 0.00001 -0.00028 0.00029 0.00001 2.08254 A65 2.07763 0.00001 0.00013 -0.00013 0.00001 2.07763 A66 2.00504 -0.00022 -0.00064 0.00034 -0.00030 2.00474 A67 2.12307 0.00011 0.00033 -0.00018 0.00015 2.12322 A68 2.15506 0.00011 0.00030 -0.00015 0.00015 2.15521 A69 2.10737 0.00000 -0.00004 0.00004 -0.00000 2.10737 A70 2.10102 -0.00002 -0.00026 0.00022 -0.00003 2.10099 A71 2.07471 0.00002 0.00029 -0.00026 0.00003 2.07474 A72 2.10630 -0.00002 -0.00036 0.00033 -0.00003 2.10627 A73 2.07545 -0.00001 -0.00062 0.00060 -0.00003 2.07543 A74 2.10144 0.00003 0.00098 -0.00093 0.00005 2.10149 A75 2.08938 0.00002 0.00021 -0.00018 0.00003 2.08941 A76 2.10074 0.00000 0.00034 -0.00033 0.00002 2.10075 A77 2.09305 -0.00002 -0.00055 0.00051 -0.00004 2.09300 A78 2.09035 0.00002 0.00046 -0.00042 0.00004 2.09039 A79 2.10031 -0.00000 0.00017 -0.00017 0.00000 2.10031 A80 2.09252 -0.00002 -0.00063 0.00058 -0.00004 2.09248 A81 2.09531 -0.00003 -0.00040 0.00036 -0.00005 2.09526 A82 2.09273 0.00001 0.00007 -0.00006 0.00002 2.09275 A83 2.09515 0.00002 0.00033 -0.00030 0.00003 2.09518 A84 3.14069 -0.00001 -0.00014 0.00002 -0.00012 3.14057 A85 3.14073 0.00001 0.00006 0.00005 0.00011 3.14085 D1 0.00685 -0.00000 0.00007 -0.00009 -0.00002 0.00683 D2 -3.13901 -0.00001 0.00063 -0.00079 -0.00016 -3.13917 D3 -0.00603 0.00001 0.00024 -0.00006 0.00018 -0.00585 D4 3.12292 -0.00000 0.00033 -0.00031 0.00002 3.12294 D5 -2.82701 0.00000 0.00313 -0.00324 -0.00011 -2.82711 D6 -0.74162 -0.00001 0.00332 -0.00340 -0.00008 -0.74170 D7 1.37381 0.00000 0.00364 -0.00367 -0.00003 1.37378 D8 3.03409 0.00001 0.00024 -0.00009 0.00015 3.03423 D9 0.01165 0.00000 0.00012 -0.00021 -0.00009 0.01156 D10 -1.03467 -0.00002 -0.00271 0.00257 -0.00014 -1.03482 D11 1.04859 0.00002 -0.00311 0.00325 0.00014 1.04873 D12 3.11421 0.00001 -0.00267 0.00278 0.00011 3.11432 D13 1.96003 -0.00001 -0.00264 0.00279 0.00015 1.96018 D14 -2.23989 0.00003 -0.00304 0.00348 0.00044 -2.23945 D15 -0.17427 0.00001 -0.00260 0.00300 0.00040 -0.17387 D16 -0.01804 0.00000 -0.00009 0.00020 0.00011 -0.01793 D17 3.12841 0.00001 -0.00073 0.00081 0.00008 3.12849 D18 -3.02494 -0.00003 -0.00016 -0.00003 -0.00018 -3.02513 D19 0.12150 -0.00002 -0.00079 0.00059 -0.00021 0.12129 D20 -0.00559 -0.00001 -0.00036 0.00021 -0.00016 -0.00574 D21 3.14047 -0.00000 -0.00095 0.00094 -0.00000 3.14046 D22 0.00076 0.00002 0.00057 -0.00026 0.00031 0.00107 D23 -3.12702 0.00001 0.00022 -0.00013 0.00008 -3.12694 D24 -0.00189 -0.00001 -0.00011 0.00016 0.00005 -0.00184 D25 3.13384 0.00000 -0.00012 0.00015 0.00003 3.13388 D26 0.01560 0.00000 0.00002 -0.00010 -0.00007 0.01552 D27 -3.13110 -0.00001 0.00069 -0.00074 -0.00004 -3.13114 D28 -0.00846 0.00000 0.00006 -0.00004 0.00001 -0.00844 D29 3.13912 -0.00000 0.00006 -0.00003 0.00003 3.13915 D30 -0.90726 0.00001 0.00275 -0.00160 0.00115 -0.90612 D31 1.25946 0.00003 0.00226 -0.00094 0.00132 1.26078 D32 -2.97702 0.00000 0.00209 -0.00088 0.00120 -2.97581 D33 -2.97756 -0.00002 0.00208 -0.00117 0.00091 -2.97665 D34 -0.81084 -0.00000 0.00159 -0.00051 0.00108 -0.80976 D35 1.23588 -0.00003 0.00141 -0.00045 0.00096 1.23684 D36 1.18808 0.00005 0.00298 -0.00164 0.00135 1.18943 D37 -2.92839 0.00007 0.00250 -0.00098 0.00152 -2.92686 D38 -0.88167 0.00005 0.00232 -0.00092 0.00140 -0.88027 D39 1.23319 0.00010 0.00185 0.00282 0.00467 1.23787 D40 -0.85010 0.00003 0.00182 0.00247 0.00429 -0.84581 D41 -2.95636 0.00004 0.00213 0.00221 0.00434 -2.95202 D42 -2.99603 0.00011 0.00273 0.00212 0.00485 -2.99118 D43 1.20386 0.00004 0.00269 0.00177 0.00446 1.20832 D44 -0.90240 0.00005 0.00300 0.00151 0.00452 -0.89788 D45 -0.88647 0.00003 0.00132 0.00306 0.00438 -0.88209 D46 -2.96976 -0.00004 0.00128 0.00271 0.00400 -2.96577 D47 1.20716 -0.00002 0.00160 0.00246 0.00405 1.21121 D48 -3.05856 -0.00004 -0.00150 -0.00053 -0.00203 -3.06059 D49 0.07916 -0.00003 -0.00097 -0.00085 -0.00182 0.07734 D50 1.16318 -0.00006 -0.00197 -0.00018 -0.00215 1.16103 D51 -1.98228 -0.00005 -0.00145 -0.00049 -0.00194 -1.98423 D52 -0.95576 0.00001 -0.00090 -0.00085 -0.00175 -0.95750 D53 2.18196 0.00002 -0.00037 -0.00116 -0.00153 2.18043 D54 1.11726 0.00001 0.00049 -0.00037 0.00012 1.11738 D55 -0.98412 0.00001 0.00058 -0.00045 0.00013 -0.98399 D56 -3.07384 0.00000 0.00017 -0.00009 0.00008 -3.07376 D57 -1.06834 -0.00001 0.00109 -0.00117 -0.00008 -1.06843 D58 3.11346 -0.00001 0.00118 -0.00125 -0.00008 3.11339 D59 1.02374 -0.00002 0.00077 -0.00089 -0.00012 1.02362 D60 -3.12362 0.00001 0.00044 -0.00038 0.00006 -3.12356 D61 1.05818 0.00001 0.00053 -0.00046 0.00007 1.05825 D62 -1.03154 -0.00000 0.00013 -0.00010 0.00003 -1.03151 D63 1.92869 -0.00002 -0.00149 0.00146 -0.00003 1.92866 D64 -1.21767 -0.00003 -0.00087 0.00067 -0.00019 -1.21787 D65 -2.17758 0.00002 -0.00203 0.00218 0.00015 -2.17744 D66 0.95924 0.00001 -0.00141 0.00139 -0.00001 0.95922 D67 -0.10636 0.00001 -0.00099 0.00104 0.00005 -0.10631 D68 3.03046 -0.00000 -0.00037 0.00025 -0.00012 3.03034 D69 -0.00132 -0.00002 0.00055 -0.00074 -0.00019 -0.00151 D70 3.13331 0.00001 0.00070 -0.00060 0.00010 3.13341 D71 -3.13919 -0.00003 0.00005 -0.00044 -0.00040 -3.13959 D72 -0.00456 -0.00001 0.00019 -0.00030 -0.00011 -0.00467 D73 -3.13528 -0.00001 -0.00086 0.00073 -0.00013 -3.13541 D74 0.01430 -0.00001 -0.00098 0.00083 -0.00016 0.01415 D75 0.00269 0.00000 -0.00037 0.00044 0.00007 0.00276 D76 -3.13092 0.00000 -0.00049 0.00054 0.00004 -3.13087 D77 3.13766 0.00003 0.00020 0.00015 0.00035 3.13801 D78 -0.00201 0.00002 0.00022 0.00005 0.00027 -0.00175 D79 0.00288 0.00000 0.00006 0.00000 0.00007 0.00295 D80 -3.13679 -0.00000 0.00008 -0.00010 -0.00002 -3.13681 D81 0.00067 0.00000 0.00029 -0.00028 0.00001 0.00067 D82 -3.14114 -0.00000 -0.00004 -0.00001 -0.00005 -3.14118 D83 3.13411 0.00000 0.00040 -0.00037 0.00003 3.13414 D84 -0.00770 -0.00000 0.00008 -0.00010 -0.00002 -0.00772 D85 0.00438 -0.00002 -0.00050 0.00019 -0.00031 0.00407 D86 -3.12329 -0.00001 -0.00061 0.00047 -0.00013 -3.12342 D87 3.13089 -0.00001 -0.00013 0.00006 -0.00007 3.13082 D88 0.00322 0.00000 -0.00024 0.00035 0.00011 0.00333 D89 -2.93936 0.00001 -0.00183 0.00223 0.00041 -2.93896 D90 0.20384 0.00002 -0.00128 0.00179 0.00051 0.20435 D91 0.21784 0.00000 -0.00221 0.00236 0.00015 0.21799 D92 -2.92214 0.00001 -0.00167 0.00193 0.00026 -2.92188 D93 3.14135 0.00000 0.00007 -0.00002 0.00005 3.14140 D94 0.00081 0.00000 -0.00016 0.00017 0.00002 0.00083 D95 -0.00217 0.00001 0.00005 0.00008 0.00013 -0.00204 D96 3.14048 0.00001 -0.00017 0.00027 0.00010 3.14058 D97 3.14015 -0.00001 -0.00024 0.00015 -0.00008 3.14007 D98 -0.00251 -0.00000 -0.00001 -0.00004 -0.00005 -0.00256 D99 -0.00124 -0.00000 0.00008 -0.00011 -0.00003 -0.00127 D100 3.13929 0.00000 0.00031 -0.00031 -0.00000 3.13929 D101 -3.13024 0.00001 0.00051 -0.00042 0.00009 -3.13015 D102 0.02526 0.00001 0.00058 -0.00047 0.00011 0.02536 D103 0.00974 -0.00000 -0.00003 0.00002 -0.00001 0.00973 D104 -3.11794 -0.00000 0.00003 -0.00003 0.00000 -3.11794 D105 3.13203 -0.00001 -0.00057 0.00047 -0.00010 3.13193 D106 -0.00809 -0.00001 -0.00070 0.00060 -0.00009 -0.00818 D107 -0.00800 0.00000 -0.00004 0.00005 0.00001 -0.00799 D108 3.13507 0.00000 -0.00017 0.00017 0.00001 3.13508 D109 -0.00485 0.00000 0.00015 -0.00013 0.00001 -0.00484 D110 -3.13975 -0.00000 -0.00001 0.00000 -0.00001 -3.13976 D111 3.12304 0.00000 0.00008 -0.00008 0.00000 3.12304 D112 -0.01186 -0.00000 -0.00008 0.00006 -0.00002 -0.01188 D113 0.00140 -0.00000 -0.00000 -0.00000 -0.00001 0.00139 D114 -3.13873 0.00000 0.00013 -0.00010 0.00003 -3.13871 D115 3.14149 -0.00000 0.00013 -0.00013 -0.00001 3.14148 D116 0.00136 0.00000 0.00025 -0.00023 0.00002 0.00139 D117 -0.00189 -0.00000 -0.00019 0.00017 -0.00001 -0.00191 D118 -3.14034 -0.00000 -0.00033 0.00028 -0.00005 -3.14039 D119 3.13303 0.00000 -0.00003 0.00004 0.00001 3.13304 D120 -0.00541 -0.00000 -0.00016 0.00014 -0.00002 -0.00543 D121 0.00361 0.00000 0.00011 -0.00010 0.00001 0.00362 D122 -3.14113 0.00000 0.00025 -0.00021 0.00004 -3.14109 D123 -3.13944 -0.00000 -0.00001 -0.00001 -0.00002 -3.13946 D124 -0.00100 0.00000 0.00013 -0.00012 0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000219 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.030450 0.000006 NO RMS Displacement 0.003845 0.000004 NO Predicted change in Energy=-1.785110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752609 -1.717023 2.595764 2 9 0 -3.550215 -0.963022 1.775583 3 9 0 -6.992376 -0.944540 -1.390127 4 8 0 -0.813198 0.225634 -1.274029 5 7 0 -2.102847 2.014912 0.701755 6 7 0 1.551027 -1.061150 0.252951 7 7 0 -1.836182 2.725420 -0.418329 8 7 0 -3.647163 3.564757 0.633340 9 7 0 8.615243 1.012219 -1.669865 10 6 0 -1.509734 -0.226983 -0.141155 11 6 0 -0.880858 -1.589696 0.280107 12 6 0 -1.350569 0.812461 0.996096 13 6 0 -2.996692 -0.430887 -0.467482 14 6 0 -0.814532 -2.562061 -0.901897 15 6 0 0.484556 -1.421098 0.895037 16 6 0 -3.942783 -0.784938 0.492188 17 6 0 -3.468226 -0.260770 -1.769055 18 6 0 2.651824 -0.991121 1.080109 19 6 0 -5.286904 -0.963180 0.216270 20 6 0 -4.808214 -0.429939 -2.099098 21 6 0 -3.189511 2.521749 1.303948 22 6 0 2.407329 -1.309746 2.387208 23 6 0 -5.696544 -0.778149 -1.094976 24 6 0 3.945333 -0.575763 0.503960 25 6 0 -2.788954 3.642098 -0.412209 26 6 0 5.143320 -0.710235 1.215684 27 6 0 3.978346 -0.031539 -0.785291 28 6 0 6.345890 -0.301634 0.661891 29 6 0 5.176153 0.378472 -1.349398 30 6 0 6.365973 0.246584 -0.625532 31 6 0 7.610014 0.669971 -1.203953 32 1 0 -1.537767 -2.008004 1.048274 33 1 0 -0.294293 1.073384 1.086661 34 1 0 -1.708941 0.423305 1.948168 35 1 0 -0.149009 -2.171294 -1.672189 36 1 0 -1.807778 -2.709167 -1.332769 37 1 0 -0.435205 -3.530592 -0.567613 38 1 0 -0.992194 1.176720 -1.367515 39 1 0 -2.751353 0.004690 -2.536291 40 1 0 -5.985670 -1.234367 0.997126 41 1 0 -5.162866 -0.295493 -3.113600 42 1 0 -3.598585 2.106723 2.213698 43 1 0 3.090971 -1.315802 3.222982 44 1 0 -2.859356 4.391688 -1.186848 45 1 0 5.145770 -1.149238 2.207392 46 1 0 3.050619 0.065966 -1.336734 47 1 0 7.270170 -0.410194 1.217841 48 1 0 5.194967 0.801689 -2.347308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444717 0.000000 3 F 8.744646 4.676594 0.000000 4 O 4.604451 4.266649 6.290074 0.000000 5 N 5.066383 3.480815 6.086199 2.961154 0.000000 6 N 2.560549 5.324538 8.700750 3.094680 4.797331 7 N 5.960025 4.621229 6.403072 2.833311 1.352967 8 N 7.148867 4.670643 5.968135 4.776940 2.188975 9 N 9.352292 12.797306 15.732289 9.469472 11.023041 10 C 3.850862 2.894684 5.668702 1.404788 2.467463 11 C 2.836669 3.123241 6.368403 2.390678 3.829392 12 C 3.657948 2.932299 6.372683 2.405536 1.448602 13 C 5.009479 2.370843 4.132868 2.418509 2.854471 14 C 3.924748 4.148467 6.404725 2.812424 5.017981 15 C 1.746967 4.155066 7.832854 3.016743 4.305599 16 C 5.228816 1.353856 3.587283 3.732972 3.356850 17 C 6.244018 3.614462 3.609815 2.744232 3.626002 18 C 2.535973 6.240974 9.955643 4.362206 5.637933 19 C 6.534982 2.333998 2.342966 4.862953 4.386678 20 C 7.390606 4.108514 2.353300 4.131666 4.597943 21 C 5.930960 3.534993 5.808183 4.191059 1.341775 22 C 1.716820 5.998886 10.136868 5.112128 5.851137 23 C 7.489635 3.589014 1.339395 4.988659 4.893270 24 C 3.983918 7.612505 11.106621 5.142674 6.582644 25 C 7.093007 5.154909 6.297804 4.039626 2.087916 26 C 4.711325 8.715213 12.414518 6.523391 7.758704 27 C 4.967672 8.006557 11.025250 4.823266 6.586363 28 C 6.085063 9.980513 13.510494 7.434941 8.760659 29 C 6.286743 9.365607 12.240307 5.991774 7.737506 30 C 6.763309 10.274204 13.433126 7.208432 8.752691 31 C 8.195095 11.665976 14.692552 8.435214 9.989007 32 H 2.779428 2.381367 6.068732 3.302611 4.077162 33 H 3.340624 3.901614 7.420971 2.561406 2.074969 34 H 3.325600 2.311271 6.397648 3.350222 2.059593 35 H 4.385737 4.991518 6.958172 2.518917 5.193978 36 H 4.793047 3.968243 5.476975 3.099305 5.152016 37 H 3.834956 4.667576 7.096526 3.840721 5.928317 38 H 5.208230 4.582688 6.364153 0.972288 2.493591 39 H 6.448258 4.490757 4.494553 2.323481 3.866069 40 H 6.942118 2.571199 2.606997 5.834742 5.071624 41 H 8.343286 5.191372 2.595906 4.751337 5.409123 42 H 5.805161 3.101229 5.815117 4.843668 2.128764 43 H 2.454041 6.806230 11.094705 6.151558 6.665282 44 H 8.041815 6.158425 6.752667 4.642237 3.128608 45 H 4.446693 8.708690 12.661699 7.037035 8.051164 46 H 4.891261 7.369961 10.093846 3.867623 5.874695 47 H 6.788599 10.848844 14.508868 8.482602 9.695408 48 H 7.107209 9.828054 12.348962 6.130401 8.001674 6 7 8 9 10 6 N 0.000000 7 N 5.124639 0.000000 8 N 6.968852 2.256135 0.000000 9 N 7.609154 10.664600 12.735258 0.000000 10 C 3.196782 2.983300 4.421056 10.314443 0.000000 11 C 2.488807 4.474447 5.860512 10.037344 1.558824 12 C 3.532980 2.428133 3.602925 10.318172 1.548909 13 C 4.647366 3.363253 4.195246 11.762879 1.535940 14 C 3.030227 5.406945 6.922330 10.113649 2.552376 15 C 1.295838 4.929946 6.480613 8.866105 2.544956 16 C 5.505949 4.193974 4.362014 12.868887 2.575298 17 C 5.470102 3.661333 4.520860 12.150743 2.546937 18 C 1.378712 6.016660 7.786711 6.865719 4.403857 19 C 6.838731 5.090772 4.833726 14.167900 3.864809 20 C 6.809589 4.649112 4.977133 13.507526 3.841184 21 C 6.034440 2.199823 1.321751 12.266803 3.530652 22 C 2.313030 6.493150 7.968294 7.771072 4.786270 23 C 7.377283 5.256923 5.103712 14.434791 4.329312 24 C 2.455872 6.721186 8.649083 5.390293 5.504142 25 C 6.434161 1.322162 1.354871 11.770883 4.084075 26 C 3.735581 7.949036 9.792205 4.831924 6.807178 27 C 2.833712 6.445481 8.549518 4.834533 5.529208 28 C 4.871838 8.790691 10.714985 3.509025 7.896917 29 C 4.216819 7.453046 9.588251 3.511649 6.821107 30 C 5.066123 8.571051 10.623461 2.595389 7.904787 31 C 6.467663 9.699108 11.767730 1.159609 9.225176 32 H 3.327120 4.964402 5.973055 10.935888 2.141860 33 H 2.942196 2.715076 4.201687 9.326414 2.162356 34 H 3.962924 3.303972 3.918444 10.955627 2.197232 35 H 2.797982 5.328839 7.103156 9.324530 2.824178 36 H 4.063501 5.511056 6.827228 11.072565 2.769478 37 H 3.273620 6.412699 7.880542 10.186398 3.500045 38 H 3.755256 2.002933 4.093287 9.613601 1.934474 39 H 5.237018 3.567305 4.850063 11.444007 2.707760 40 H 7.575329 5.907764 5.350939 15.011550 4.726998 41 H 7.549587 5.239964 5.589136 13.915127 4.710148 42 H 6.355978 3.227448 2.150757 12.863032 3.918522 43 H 3.355198 7.339446 8.713699 7.738037 5.802537 44 H 7.159465 2.100941 2.148845 11.971656 4.924132 45 H 4.092649 8.405655 10.100250 5.634027 7.117722 46 H 2.458915 5.638882 7.809162 5.654327 4.723563 47 H 5.836381 9.769073 11.633144 3.488743 8.886347 48 H 4.848692 7.540475 9.731499 3.493070 7.132903 11 12 13 14 15 11 C 0.000000 12 C 2.550221 0.000000 13 C 2.525566 2.529367 0.000000 14 C 1.532001 3.908595 3.080981 0.000000 15 C 1.506957 2.892522 3.867308 2.493671 0.000000 16 C 3.173011 3.086288 1.393344 3.858444 4.490915 17 C 3.558031 3.644497 1.394767 3.618009 4.905939 18 C 3.671258 4.390800 5.883421 4.290900 2.217246 19 C 4.450825 4.388138 2.448657 4.879429 5.829251 20 C 4.736008 4.804070 2.437987 4.682812 6.161222 21 C 4.825154 2.529455 3.448653 6.029212 5.404815 22 C 3.915408 4.534398 6.174553 4.771467 2.436397 23 C 5.073490 5.078398 2.793482 5.201314 6.525300 24 C 4.936627 5.496904 7.011163 5.345851 3.583924 25 C 5.611756 3.472624 4.078654 6.529144 6.169337 26 C 6.159503 6.673636 8.316904 6.588582 4.723581 27 C 5.212944 5.681815 6.993686 5.421145 4.118366 28 C 7.350561 7.783855 9.411484 7.669850 5.971833 29 C 6.573914 6.948941 8.260038 6.688444 5.503364 30 C 7.530515 7.905373 9.388474 7.715213 6.299552 31 C 8.910860 9.227815 10.689083 9.028302 7.716895 32 H 1.093889 2.827153 2.629312 2.152491 2.111335 33 H 2.843691 1.091789 3.461380 4.176298 2.620261 34 H 2.742320 1.089181 2.867632 4.223180 3.053251 35 H 2.164560 4.179268 3.548187 1.090399 2.748608 36 H 2.171121 4.246706 2.711604 1.092625 3.446308 37 H 2.164328 4.705868 4.022365 1.092560 2.726770 38 H 3.221818 2.418217 2.722585 3.771849 3.748145 39 H 3.738036 3.884899 2.128353 3.607039 4.927270 40 H 5.167154 5.066918 3.424127 5.666544 6.473725 41 H 5.614962 5.714085 3.422364 5.379309 7.016376 42 H 4.978788 2.865527 3.740384 6.265415 5.554857 43 H 4.950854 5.405165 7.173719 5.815560 3.496257 44 H 6.468644 4.455619 4.877865 7.253766 7.021714 45 H 6.342608 6.893325 8.600620 6.869421 4.850061 46 H 4.562006 5.036845 6.129635 4.694145 3.711716 47 H 8.289139 8.709834 10.404288 8.630540 6.868092 48 H 7.038301 7.350001 8.494485 7.036910 6.135271 16 17 18 19 20 16 C 0.000000 17 C 2.369215 0.000000 18 C 6.623972 6.790152 0.000000 19 C 1.383677 2.782532 7.985637 0.000000 20 C 2.754951 1.390365 8.128619 2.423719 0.000000 21 C 3.487199 4.154931 6.819938 4.210324 4.786793 22 C 6.647590 7.273034 1.367409 8.002144 8.541959 23 C 2.365337 2.384841 8.629694 1.386149 1.385150 24 C 7.890897 7.760584 1.475682 9.244839 9.133551 25 C 4.663465 4.187460 7.300398 5.276677 4.848143 26 C 9.115168 9.125207 2.510942 10.481049 10.492825 27 C 8.058774 7.514770 2.481970 9.365679 8.893169 28 C 10.301416 10.110788 3.781061 11.660108 11.491456 29 C 9.375497 8.678134 3.761718 10.664281 10.045056 30 C 10.420354 9.913451 4.270366 11.745710 11.291215 31 C 11.766935 11.131622 5.706121 13.077259 12.498938 32 H 2.754854 3.836254 4.311350 3.979939 4.805420 33 H 4.137419 4.473134 3.597475 5.461807 5.725776 34 H 2.927418 4.169028 4.665876 4.209944 5.168547 35 H 4.582492 3.831016 4.100319 5.605692 4.992270 36 H 3.404610 2.990331 5.353663 4.189548 3.845095 37 H 4.578744 4.618919 4.323615 5.544823 5.575186 38 H 4.001571 2.891080 4.895842 5.052927 4.204589 39 H 3.348836 1.083063 6.577561 3.865538 2.147258 40 H 2.151822 3.864865 8.641317 1.082384 3.408828 41 H 3.837951 2.163518 8.896093 3.398415 1.083083 42 H 3.382865 4.635121 7.067480 4.032920 5.147627 43 H 7.563910 8.310029 2.211373 8.908055 9.565898 44 H 5.548912 4.728113 8.030369 6.044529 5.279993 45 H 9.256156 9.529031 2.741447 10.622611 10.869454 46 H 7.278506 6.541329 2.667883 8.543140 7.911281 47 H 11.242656 11.147063 4.656776 12.609086 12.525567 48 H 9.699412 8.747234 4.629140 10.934181 10.081773 21 22 23 24 25 21 C 0.000000 22 C 6.868656 0.000000 23 C 4.788464 8.836344 0.000000 24 C 7.819243 2.539845 9.775651 0.000000 25 C 2.088258 7.704470 5.334683 7.998772 0.000000 26 C 8.938097 3.036038 11.083611 1.399931 9.193140 27 C 7.890651 3.763862 9.708596 1.399798 7.709161 28 C 9.965320 4.416478 12.179240 2.421315 10.007602 29 C 9.034280 4.947594 10.937003 2.420829 8.658667 30 C 10.010322 5.212449 12.115065 2.794907 9.766664 31 C 11.240480 6.624473 13.385568 4.230686 10.844304 32 H 4.828281 4.224227 4.837509 5.693153 5.968429 33 H 3.244574 3.830078 6.113267 4.586246 3.881783 34 H 2.647749 4.487751 5.158023 5.920701 4.135026 35 H 6.334564 4.873995 5.748841 4.903567 6.507871 36 H 6.018633 5.793422 4.348319 6.404941 6.492203 37 H 6.907951 4.662953 5.961187 5.391512 7.550614 38 H 3.711337 5.642448 5.101637 5.563523 3.196725 39 H 4.612484 7.251247 3.371110 7.377374 4.212348 40 H 4.692660 8.507670 2.160700 9.965028 5.998761 41 H 5.598725 9.412516 2.143038 9.804314 5.332692 42 H 1.080386 6.911829 4.865311 8.187163 3.147740 43 H 7.606178 1.079778 9.805828 2.944601 8.506992 44 H 3.132050 8.545069 5.897906 8.592915 1.080234 45 H 9.152555 2.749028 11.340156 2.161390 9.632189 46 H 7.207170 4.021710 8.791123 2.144873 6.909709 47 H 10.863178 5.081715 13.176502 3.404641 10.966500 48 H 9.305362 5.885977 11.076518 3.404216 8.692269 26 27 28 29 30 26 C 0.000000 27 C 2.412819 0.000000 28 C 1.385575 2.787929 0.000000 29 C 2.786755 1.386025 2.424069 0.000000 30 C 2.408414 2.409074 1.399429 1.398946 0.000000 31 C 3.720778 3.722419 2.454261 2.455567 1.435780 32 H 6.808022 6.139698 8.075460 7.518033 8.387724 33 H 5.724123 4.793798 6.794346 6.028520 6.926352 34 H 6.983905 6.326446 8.189039 7.634165 8.476993 35 H 6.203487 4.732885 7.150333 5.912938 7.027561 36 H 7.668644 6.399113 8.732536 7.636037 8.720484 37 H 6.500347 5.636505 7.610592 6.883262 7.779874 38 H 6.919397 5.148315 7.755740 6.219809 7.453745 39 H 8.770079 6.953860 9.647903 8.024573 9.318538 40 H 11.143469 10.193401 12.371328 11.519275 12.545490 41 H 11.186250 9.436761 12.112218 10.510087 11.806712 42 H 9.238625 8.424725 10.348956 9.626969 10.526812 43 H 2.933955 4.301513 4.264062 5.303320 5.289399 44 H 9.790026 8.153549 10.496745 8.983414 10.129347 45 H 1.084534 3.401217 2.132439 3.871120 3.385657 46 H 3.390682 1.083640 3.871491 2.148421 3.395586 47 H 2.147911 3.871953 1.084048 3.405528 2.155679 48 H 3.870852 2.148100 3.405469 1.084109 2.154973 31 32 33 34 35 31 C 0.000000 32 H 9.794181 0.000000 33 H 8.239400 3.323049 0.000000 34 H 9.840713 2.598148 1.779334 0.000000 35 H 8.276138 3.058796 4.261489 4.719355 0.000000 36 H 10.006496 2.496778 4.738350 4.537256 1.776521 37 H 9.098088 2.478913 4.894188 4.856425 1.774736 38 H 8.618673 4.034372 2.553571 3.474927 3.465975 39 H 10.467838 4.286355 4.506110 4.623011 3.500539 40 H 13.903736 4.514971 6.142109 4.684310 6.486115 41 H 12.950881 5.778861 6.574117 6.169908 5.543921 42 H 11.805816 4.747227 3.640927 2.544633 6.730611 43 H 6.630445 5.160786 4.661769 5.262015 5.932287 44 H 11.111218 6.906405 4.770695 5.186506 7.117181 45 H 4.584681 6.837449 5.982505 7.037553 6.643074 46 H 4.601145 5.571616 4.251607 5.794108 3.918607 47 H 2.673451 8.953296 7.709689 9.047239 8.154628 48 H 2.675268 8.046992 6.480582 8.139917 6.152438 36 37 38 39 40 36 H 0.000000 37 H 1.773178 0.000000 38 H 3.970705 4.807168 0.000000 39 H 3.115095 4.662451 2.415436 0.000000 40 H 5.005819 6.207151 6.028240 4.947839 0.000000 41 H 4.500421 6.268867 4.755074 2.497757 4.296110 42 H 6.243174 7.037187 4.525845 5.262959 4.282652 43 H 6.833306 5.630970 6.630050 8.309372 9.345933 44 H 7.179780 8.307977 3.722224 4.591123 6.796769 45 H 7.957257 6.672240 7.474265 9.284321 11.197363 46 H 5.595122 5.067321 4.192739 5.924995 9.422966 47 H 9.705670 8.502796 8.801649 10.709648 13.283270 48 H 7.898977 7.323579 6.275477 7.988424 11.846409 41 42 43 44 45 41 H 0.000000 42 H 6.049606 0.000000 43 H 10.455578 7.581721 0.000000 44 H 5.566704 4.163080 9.350317 0.000000 45 H 11.632274 9.330866 2.298122 10.310420 0.000000 46 H 8.411257 7.809108 4.764653 7.325445 4.292692 47 H 13.166431 11.200734 4.722967 11.465073 2.457330 48 H 10.443932 9.991619 6.319707 8.894205 4.955182 46 47 48 46 H 0.000000 47 H 4.955522 0.000000 48 H 2.482092 4.299467 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833293 0.0628989 0.0598443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7864127017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7442281035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000199 -0.000014 0.000204 Rot= 1.000000 0.000015 0.000013 0.000012 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 7.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3614 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3614 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702637 A.U. after 8 cycles NFock= 8 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 -0.000023932 0.000000540 -0.000040376 2 9 0.000020677 0.000023962 0.000000056 3 9 0.000026554 0.000009060 0.000012494 4 8 0.000051498 0.000115394 -0.000003860 5 7 0.000004307 -0.000013133 0.000011670 6 7 0.000006717 -0.000034651 0.000049660 7 7 -0.000027251 -0.000022104 -0.000015361 8 7 0.000107720 -0.000081173 -0.000022634 9 7 -0.000034571 -0.000010128 0.000014714 10 6 -0.000001817 -0.000013417 0.000013580 11 6 -0.000010876 0.000023324 -0.000026544 12 6 -0.000028065 0.000011562 0.000009929 13 6 -0.000022931 -0.000003322 -0.000015805 14 6 -0.000000822 -0.000034065 -0.000025446 15 6 -0.000001418 0.000026224 0.000024804 16 6 -0.000000870 -0.000009094 0.000024374 17 6 0.000004198 0.000010805 0.000005732 18 6 -0.000029550 0.000017563 -0.000011620 19 6 0.000024882 0.000007683 -0.000002195 20 6 -0.000013602 -0.000012222 0.000017078 21 6 -0.000016198 -0.000022839 0.000065923 22 6 0.000032359 -0.000000377 0.000016579 23 6 -0.000031207 -0.000005798 -0.000041074 24 6 0.000031826 -0.000013704 0.000006928 25 6 -0.000004328 0.000079622 -0.000048181 26 6 0.000012762 0.000011831 -0.000028180 27 6 -0.000005808 0.000025687 -0.000021928 28 6 -0.000051514 -0.000010083 0.000004729 29 6 0.000001997 -0.000021541 0.000048175 30 6 0.000005511 0.000009390 -0.000023922 31 6 0.000048484 0.000016391 -0.000016821 32 1 0.000003618 -0.000012377 0.000010906 33 1 0.000015258 -0.000022826 0.000006979 34 1 -0.000026087 -0.000014438 0.000007318 35 1 0.000001390 0.000009062 0.000011592 36 1 0.000002803 -0.000005157 -0.000002777 37 1 0.000000510 -0.000001085 -0.000005333 38 1 -0.000047739 -0.000031328 -0.000020246 39 1 -0.000011250 -0.000002968 0.000008996 40 1 -0.000001525 0.000000651 -0.000004675 41 1 -0.000003802 0.000000913 0.000002436 42 1 -0.000019133 -0.000002909 0.000009349 43 1 0.000013068 0.000004452 -0.000009313 44 1 0.000000867 0.000008574 -0.000007156 45 1 -0.000010402 -0.000014218 0.000014366 46 1 -0.000008503 -0.000006809 0.000004960 47 1 0.000010734 0.000002145 -0.000003318 48 1 0.000005461 0.000006931 -0.000006559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115394 RMS 0.000025620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101647 RMS 0.000020923 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= -9.11D-07 DEPred=-1.79D-06 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 3.4168D-01 4.3715D-02 Trust test= 5.10D-01 RLast= 1.46D-02 DXMaxT set to 2.03D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00335 0.00432 0.00633 0.00682 0.00886 Eigenvalues --- 0.00972 0.01085 0.01249 0.01507 0.01610 Eigenvalues --- 0.01613 0.01689 0.01727 0.01754 0.01794 Eigenvalues --- 0.02001 0.02093 0.02105 0.02154 0.02160 Eigenvalues --- 0.02183 0.02189 0.02191 0.02202 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02291 0.02363 0.02411 0.02486 Eigenvalues --- 0.02552 0.02565 0.02804 0.03839 0.04720 Eigenvalues --- 0.04830 0.05402 0.05603 0.05645 0.05689 Eigenvalues --- 0.05911 0.06778 0.07500 0.09179 0.12691 Eigenvalues --- 0.14444 0.15775 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16053 0.16259 0.16884 Eigenvalues --- 0.17308 0.18743 0.19844 0.21784 0.22254 Eigenvalues --- 0.22448 0.22552 0.23229 0.23559 0.23761 Eigenvalues --- 0.24149 0.24369 0.24550 0.24863 0.24973 Eigenvalues --- 0.24999 0.25000 0.25000 0.25189 0.26347 Eigenvalues --- 0.26667 0.27351 0.28527 0.29066 0.29643 Eigenvalues --- 0.29951 0.31149 0.32258 0.32805 0.34397 Eigenvalues --- 0.34511 0.34531 0.34612 0.34816 0.35127 Eigenvalues --- 0.35263 0.35364 0.35478 0.35492 0.35531 Eigenvalues --- 0.35616 0.35707 0.35754 0.35927 0.36013 Eigenvalues --- 0.36084 0.38941 0.40054 0.41929 0.42514 Eigenvalues --- 0.43107 0.43159 0.44236 0.45627 0.46190 Eigenvalues --- 0.46749 0.46937 0.47206 0.47404 0.47605 Eigenvalues --- 0.47822 0.48166 0.48268 0.49554 0.51799 Eigenvalues --- 0.53157 0.53231 0.54838 0.56232 0.60022 Eigenvalues --- 0.61708 0.65136 1.27994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.43397098D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.43714 0.47669 0.16086 -0.07226 -0.03163 RFO-DIIS coefs: 0.02920 Iteration 1 RMS(Cart)= 0.00397847 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 -0.00002 0.00004 -0.00016 -0.00012 3.30117 R2 3.24432 0.00003 -0.00002 0.00015 0.00013 3.24445 R3 2.55842 0.00000 0.00002 -0.00001 0.00001 2.55843 R4 2.53109 -0.00003 -0.00002 -0.00004 -0.00005 2.53103 R5 2.65466 0.00005 -0.00013 0.00023 0.00010 2.65477 R6 1.83736 -0.00002 -0.00003 0.00005 0.00002 1.83738 R7 2.55674 0.00005 -0.00013 0.00023 0.00009 2.55683 R8 2.73746 -0.00006 -0.00005 0.00005 0.00000 2.73746 R9 2.53559 -0.00002 0.00008 -0.00011 -0.00003 2.53556 R10 2.44878 -0.00002 -0.00002 -0.00004 -0.00006 2.44872 R11 2.60539 -0.00002 -0.00004 -0.00008 -0.00013 2.60526 R12 2.49852 -0.00002 0.00003 -0.00002 0.00001 2.49853 R13 2.49775 -0.00001 -0.00011 0.00008 -0.00003 2.49771 R14 2.56033 -0.00001 -0.00001 -0.00011 -0.00012 2.56021 R15 2.19134 -0.00004 0.00000 -0.00005 -0.00005 2.19129 R16 2.94575 0.00001 -0.00017 0.00014 -0.00003 2.94572 R17 2.92701 -0.00005 -0.00007 -0.00000 -0.00007 2.92694 R18 2.90251 0.00000 0.00006 -0.00015 -0.00009 2.90241 R19 2.89506 0.00003 -0.00002 0.00005 0.00003 2.89509 R20 2.84774 0.00002 -0.00008 0.00011 0.00004 2.84777 R21 2.06715 0.00001 -0.00001 0.00013 0.00012 2.06727 R22 2.06318 0.00001 0.00001 0.00000 0.00002 2.06320 R23 2.05825 0.00002 0.00001 0.00004 0.00005 2.05830 R24 2.63304 -0.00002 0.00004 -0.00009 -0.00006 2.63298 R25 2.63573 -0.00001 -0.00002 -0.00007 -0.00009 2.63564 R26 2.06055 -0.00001 0.00003 -0.00007 -0.00004 2.06052 R27 2.06476 -0.00000 -0.00001 0.00004 0.00003 2.06479 R28 2.06464 0.00000 0.00000 0.00002 0.00002 2.06466 R29 2.61477 -0.00001 0.00001 -0.00001 -0.00000 2.61477 R30 2.62741 0.00001 -0.00001 0.00007 0.00005 2.62746 R31 2.04669 -0.00001 0.00001 -0.00002 -0.00001 2.04668 R32 2.58403 -0.00001 0.00002 -0.00001 0.00000 2.58403 R33 2.78863 0.00000 -0.00003 -0.00000 -0.00003 2.78860 R34 2.61944 0.00001 -0.00002 0.00002 0.00000 2.61944 R35 2.04541 -0.00000 -0.00000 -0.00002 -0.00002 2.04539 R36 2.61755 -0.00002 -0.00001 -0.00006 -0.00007 2.61749 R37 2.04673 -0.00000 -0.00000 -0.00002 -0.00002 2.04671 R38 2.04163 0.00001 -0.00002 0.00007 0.00005 2.04168 R39 2.04048 0.00000 -0.00001 -0.00000 -0.00001 2.04047 R40 2.64549 -0.00002 -0.00000 -0.00010 -0.00010 2.64538 R41 2.64524 0.00000 -0.00005 -0.00006 -0.00011 2.64513 R42 2.04135 0.00001 -0.00003 0.00007 0.00003 2.04138 R43 2.61836 -0.00002 0.00002 -0.00004 -0.00002 2.61834 R44 2.04947 0.00002 -0.00001 0.00009 0.00008 2.04955 R45 2.61921 -0.00000 0.00001 0.00004 0.00005 2.61926 R46 2.04778 0.00000 0.00001 0.00004 0.00005 2.04783 R47 2.64454 0.00000 -0.00003 -0.00004 -0.00007 2.64447 R48 2.04855 0.00001 -0.00001 0.00002 0.00002 2.04857 R49 2.64362 -0.00001 -0.00001 -0.00007 -0.00007 2.64355 R50 2.04867 0.00001 -0.00001 0.00002 0.00001 2.04868 R51 2.71323 0.00001 0.00001 0.00009 0.00010 2.71333 A1 1.56024 0.00001 -0.00007 0.00009 0.00002 1.56026 A2 1.87699 -0.00002 -0.00023 0.00031 0.00008 1.87707 A3 2.09644 -0.00007 -0.00017 0.00024 0.00007 2.09652 A4 1.91008 0.00002 0.00007 -0.00016 -0.00009 1.90999 A5 2.26912 0.00004 0.00005 0.00000 0.00005 2.26917 A6 1.95404 0.00003 -0.00006 0.00014 0.00008 1.95413 A7 1.79080 0.00002 -0.00031 0.00052 0.00022 1.79101 A8 1.78980 0.00010 -0.00037 0.00069 0.00033 1.79013 A9 1.87503 0.00004 -0.00021 0.00047 0.00026 1.87529 A10 1.90174 -0.00002 -0.00024 0.00029 0.00005 1.90179 A11 1.92992 0.00001 -0.00004 0.00033 0.00028 1.93020 A12 1.92493 -0.00002 -0.00003 -0.00009 -0.00012 1.92481 A13 1.90914 -0.00000 0.00028 -0.00056 -0.00028 1.90886 A14 1.92257 -0.00000 0.00024 -0.00041 -0.00018 1.92240 A15 1.94316 0.00002 -0.00000 0.00004 0.00004 1.94319 A16 1.95844 -0.00002 -0.00028 0.00038 0.00009 1.95853 A17 1.85647 0.00000 0.00005 0.00001 0.00006 1.85653 A18 1.92476 0.00001 -0.00006 0.00011 0.00004 1.92480 A19 1.90190 -0.00000 0.00022 -0.00025 -0.00003 1.90187 A20 1.87586 -0.00001 0.00010 -0.00033 -0.00022 1.87563 A21 1.93317 -0.00005 -0.00014 0.00026 0.00011 1.93328 A22 1.89747 0.00001 -0.00008 0.00019 0.00011 1.89759 A23 1.87897 0.00004 0.00021 -0.00023 -0.00002 1.87895 A24 1.89727 -0.00000 -0.00010 -0.00013 -0.00022 1.89704 A25 1.94789 0.00001 0.00011 -0.00015 -0.00004 1.94784 A26 1.90838 -0.00000 0.00000 0.00008 0.00008 1.90846 A27 2.14689 -0.00009 0.00017 -0.00045 -0.00028 2.14661 A28 2.10524 0.00008 -0.00013 0.00034 0.00021 2.10545 A29 2.03105 0.00001 -0.00004 0.00011 0.00007 2.03112 A30 1.92198 -0.00002 -0.00000 -0.00029 -0.00029 1.92169 A31 1.92874 0.00001 -0.00000 0.00007 0.00006 1.92881 A32 1.91943 0.00001 0.00001 0.00007 0.00008 1.91951 A33 1.90129 0.00001 -0.00000 0.00007 0.00007 1.90136 A34 1.89856 0.00000 -0.00002 0.00006 0.00004 1.89860 A35 1.89327 -0.00001 0.00001 0.00003 0.00004 1.89331 A36 1.98576 -0.00002 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1.92907 A55 2.14059 0.00005 -0.00006 0.00027 0.00020 2.14080 A56 2.21338 0.00002 -0.00011 0.00004 -0.00007 2.21331 A57 1.92168 -0.00002 0.00004 -0.00012 -0.00008 1.92160 A58 2.11166 0.00003 -0.00005 0.00019 0.00014 2.11180 A59 2.24976 -0.00001 0.00001 -0.00008 -0.00006 2.24970 A60 2.06893 -0.00000 0.00001 -0.00003 -0.00002 2.06891 A61 2.08513 0.00001 0.00001 0.00005 0.00006 2.08519 A62 2.12913 -0.00001 -0.00002 -0.00002 -0.00004 2.12909 A63 2.12301 -0.00001 0.00009 -0.00002 0.00007 2.12308 A64 2.08254 0.00001 -0.00008 0.00001 -0.00007 2.08248 A65 2.07763 0.00001 -0.00001 0.00001 -0.00001 2.07763 A66 2.00474 -0.00008 0.00042 -0.00074 -0.00032 2.00442 A67 2.12322 0.00004 -0.00019 0.00037 0.00018 2.12339 A68 2.15521 0.00004 -0.00023 0.00037 0.00014 2.15536 A69 2.10737 -0.00000 0.00001 0.00000 0.00001 2.10738 A70 2.10099 -0.00001 0.00001 -0.00012 -0.00011 2.10088 A71 2.07474 0.00001 -0.00001 0.00011 0.00010 2.07484 A72 2.10627 -0.00002 0.00000 -0.00008 -0.00008 2.10619 A73 2.07543 -0.00000 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3.13388 -0.00000 -0.00014 0.00011 -0.00003 3.13385 D26 0.01552 0.00000 0.00024 -0.00035 -0.00011 0.01542 D27 -3.13114 0.00000 0.00005 0.00003 0.00008 -3.13106 D28 -0.00844 0.00000 0.00003 0.00010 0.00013 -0.00832 D29 3.13915 -0.00000 -0.00011 0.00017 0.00006 3.13921 D30 -0.90612 -0.00001 0.00231 0.00005 0.00236 -0.90375 D31 1.26078 0.00000 0.00202 0.00050 0.00252 1.26330 D32 -2.97581 -0.00002 0.00202 0.00032 0.00234 -2.97347 D33 -2.97665 0.00001 0.00275 -0.00053 0.00222 -2.97443 D34 -0.80976 0.00002 0.00245 -0.00007 0.00238 -0.80738 D35 1.23684 0.00000 0.00246 -0.00026 0.00220 1.23904 D36 1.18943 0.00003 0.00229 0.00041 0.00270 1.19213 D37 -2.92686 0.00004 0.00200 0.00086 0.00286 -2.92400 D38 -0.88027 0.00002 0.00200 0.00067 0.00268 -0.87759 D39 1.23787 -0.00005 -0.00198 -0.00021 -0.00219 1.23568 D40 -0.84581 -0.00002 -0.00174 -0.00052 -0.00225 -0.84806 D41 -2.95202 -0.00002 -0.00174 -0.00043 -0.00217 -2.95419 D42 -2.99118 -0.00003 -0.00240 0.00049 -0.00192 -2.99310 D43 1.20832 -0.00000 -0.00216 0.00018 -0.00198 1.20634 D44 -0.89788 -0.00001 -0.00216 0.00026 -0.00190 -0.89979 D45 -0.88209 -0.00005 -0.00192 -0.00054 -0.00246 -0.88455 D46 -2.96577 -0.00002 -0.00167 -0.00085 -0.00252 -2.96829 D47 1.21121 -0.00002 -0.00168 -0.00076 -0.00244 1.20877 D48 -3.06059 0.00004 0.00105 0.00002 0.00106 -3.05953 D49 0.07734 0.00004 0.00099 0.00040 0.00139 0.07873 D50 1.16103 -0.00001 0.00116 -0.00042 0.00074 1.16177 D51 -1.98423 -0.00001 0.00110 -0.00004 0.00107 -1.98316 D52 -0.95750 0.00002 0.00087 0.00032 0.00119 -0.95632 D53 2.18043 0.00002 0.00081 0.00070 0.00152 2.18194 D54 1.11738 -0.00000 -0.00057 0.00073 0.00017 1.11755 D55 -0.98399 -0.00000 -0.00056 0.00079 0.00023 -0.98376 D56 -3.07376 -0.00001 -0.00058 0.00067 0.00008 -3.07367 D57 -1.06843 0.00000 -0.00015 0.00014 -0.00002 -1.06844 D58 3.11339 -0.00000 -0.00015 0.00019 0.00004 3.11343 D59 1.02362 -0.00000 -0.00017 0.00007 -0.00010 1.02352 D60 -3.12356 0.00001 -0.00037 0.00062 0.00025 -3.12331 D61 1.05825 0.00001 -0.00037 0.00068 0.00031 1.05856 D62 -1.03151 0.00000 -0.00039 0.00055 0.00016 -1.03135 D63 1.92866 -0.00001 -0.00025 0.00018 -0.00007 1.92859 D64 -1.21787 -0.00001 0.00005 -0.00021 -0.00016 -1.21802 D65 -2.17744 0.00001 -0.00051 0.00059 0.00008 -2.17736 D66 0.95922 0.00000 -0.00021 0.00020 -0.00001 0.95922 D67 -0.10631 0.00000 -0.00022 0.00016 -0.00006 -0.10638 D68 3.03034 -0.00000 0.00008 -0.00023 -0.00015 3.03020 D69 -0.00151 0.00001 0.00013 -0.00009 0.00004 -0.00147 D70 3.13341 -0.00000 -0.00002 0.00016 0.00014 3.13355 D71 -3.13959 0.00002 0.00019 -0.00046 -0.00027 -3.13986 D72 -0.00467 0.00000 0.00003 -0.00021 -0.00018 -0.00484 D73 -3.13541 -0.00000 0.00006 -0.00033 -0.00027 -3.13568 D74 0.01415 0.00000 0.00013 -0.00030 -0.00017 0.01398 D75 0.00276 -0.00001 0.00001 0.00003 0.00004 0.00280 D76 -3.13087 -0.00000 0.00008 0.00006 0.00014 -3.13074 D77 3.13801 -0.00001 -0.00020 0.00046 0.00026 3.13827 D78 -0.00175 -0.00001 -0.00016 0.00034 0.00019 -0.00156 D79 0.00295 0.00000 -0.00005 0.00021 0.00016 0.00311 D80 -3.13681 0.00000 -0.00000 0.00009 0.00009 -3.13672 D81 0.00067 0.00001 -0.00003 0.00013 0.00011 0.00078 D82 -3.14118 0.00000 0.00003 -0.00006 -0.00004 -3.14122 D83 3.13414 0.00000 -0.00010 0.00010 0.00000 3.13414 D84 -0.00772 -0.00000 -0.00004 -0.00010 -0.00014 -0.00786 D85 0.00407 -0.00000 0.00041 -0.00082 -0.00040 0.00367 D86 -3.12342 -0.00000 0.00025 -0.00033 -0.00008 -3.12350 D87 3.13082 0.00000 0.00003 -0.00005 -0.00002 3.13080 D88 0.00333 0.00000 -0.00013 0.00043 0.00030 0.00364 D89 -2.93896 0.00001 -0.00037 0.00155 0.00118 -2.93778 D90 0.20435 0.00001 -0.00046 0.00176 0.00130 0.20565 D91 0.21799 0.00001 0.00003 0.00076 0.00078 0.21878 D92 -2.92188 0.00001 -0.00006 0.00097 0.00091 -2.92098 D93 3.14140 0.00000 -0.00006 0.00015 0.00009 3.14149 D94 0.00083 -0.00000 0.00003 -0.00004 -0.00001 0.00082 D95 -0.00204 0.00000 -0.00011 0.00027 0.00016 -0.00188 D96 3.14058 -0.00001 -0.00002 0.00008 0.00006 3.14064 D97 3.14007 -0.00001 0.00010 -0.00032 -0.00022 3.13985 D98 -0.00256 0.00000 0.00001 -0.00013 -0.00012 -0.00268 D99 -0.00127 -0.00000 0.00005 -0.00013 -0.00008 -0.00135 D100 3.13929 0.00000 -0.00005 0.00006 0.00002 3.13931 D101 -3.13015 0.00000 -0.00006 0.00021 0.00014 -3.13001 D102 0.02536 0.00000 -0.00004 0.00030 0.00026 0.02563 D103 0.00973 -0.00000 0.00002 -0.00000 0.00002 0.00975 D104 -3.11794 0.00000 0.00005 0.00009 0.00014 -3.11780 D105 3.13193 -0.00000 0.00006 -0.00021 -0.00015 3.13178 D106 -0.00818 -0.00000 0.00003 -0.00028 -0.00024 -0.00843 D107 -0.00799 0.00000 -0.00003 -0.00000 -0.00003 -0.00802 D108 3.13508 -0.00000 -0.00005 -0.00007 -0.00013 3.13496 D109 -0.00484 0.00000 -0.00001 0.00002 0.00001 -0.00483 D110 -3.13976 0.00000 0.00002 -0.00000 0.00002 -3.13974 D111 3.12304 -0.00000 -0.00004 -0.00007 -0.00011 3.12293 D112 -0.01188 -0.00000 -0.00000 -0.00010 -0.00010 -0.01198 D113 0.00139 -0.00000 0.00002 -0.00001 0.00001 0.00140 D114 -3.13871 0.00000 -0.00003 0.00004 0.00001 -3.13869 D115 3.14148 0.00000 0.00004 0.00006 0.00011 3.14159 D116 0.00139 0.00000 -0.00000 0.00011 0.00011 0.00150 D117 -0.00191 -0.00000 0.00000 -0.00003 -0.00003 -0.00194 D118 -3.14039 -0.00000 0.00005 -0.00008 -0.00003 -3.14042 D119 3.13304 -0.00000 -0.00003 -0.00001 -0.00004 3.13300 D120 -0.00543 -0.00000 0.00002 -0.00006 -0.00004 -0.00547 D121 0.00362 0.00000 -0.00000 0.00003 0.00002 0.00365 D122 -3.14109 0.00000 -0.00006 0.00008 0.00002 -3.14107 D123 -3.13946 -0.00000 0.00004 -0.00002 0.00002 -3.13944 D124 -0.00099 0.00000 -0.00001 0.00003 0.00002 -0.00097 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.015992 0.000006 NO RMS Displacement 0.003979 0.000004 NO Predicted change in Energy=-7.130689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750579 -1.719605 2.593468 2 9 0 -3.546888 -0.961239 1.777393 3 9 0 -6.995285 -0.946064 -1.381664 4 8 0 -0.815507 0.224689 -1.277748 5 7 0 -2.099498 2.015160 0.698990 6 7 0 1.550540 -1.061580 0.251902 7 7 0 -1.832410 2.724722 -0.421653 8 7 0 -3.640446 3.568198 0.631162 9 7 0 8.615094 1.016438 -1.664616 10 6 0 -1.510325 -0.227910 -0.143746 11 6 0 -0.881228 -1.590737 0.276753 12 6 0 -1.349290 0.811408 0.993306 13 6 0 -2.997847 -0.431745 -0.467301 14 6 0 -0.813823 -2.562142 -0.906001 15 6 0 0.483694 -1.422290 0.892867 16 6 0 -3.942087 -0.784540 0.494609 17 6 0 -3.471752 -0.263306 -1.768179 18 6 0 2.650666 -0.991761 1.079859 19 6 0 -5.286748 -0.962923 0.221436 20 6 0 -4.812391 -0.432854 -2.095488 21 6 0 -3.184513 2.524573 1.301947 22 6 0 2.405440 -1.311823 2.386472 23 6 0 -5.698871 -0.779581 -1.089269 24 6 0 3.944391 -0.575535 0.504861 25 6 0 -2.783135 3.643525 -0.415187 26 6 0 5.142136 -0.711314 1.216638 27 6 0 3.977767 -0.028974 -0.783328 28 6 0 6.344858 -0.301694 0.663949 29 6 0 5.175807 0.382069 -1.346255 30 6 0 6.365451 0.248920 -0.622402 31 6 0 7.609718 0.673415 -1.199658 32 1 0 -1.538436 -2.009986 1.044243 33 1 0 -0.292492 1.070346 1.083595 34 1 0 -1.708243 0.422950 1.945473 35 1 0 -0.147794 -2.170350 -1.675304 36 1 0 -1.806703 -2.709130 -1.337798 37 1 0 -0.434434 -3.530869 -0.572321 38 1 0 -0.995498 1.175555 -1.371691 39 1 0 -2.756218 0.001027 -2.537041 40 1 0 -5.984089 -1.233017 1.003928 41 1 0 -5.168975 -0.299696 -3.109470 42 1 0 -3.593880 2.110887 2.212206 43 1 0 3.088566 -1.318369 3.222656 44 1 0 -2.852659 4.392991 -1.190050 45 1 0 5.144211 -1.152283 2.207520 46 1 0 3.050122 0.069392 -1.334810 47 1 0 7.269031 -0.411270 1.219897 48 1 0 5.194992 0.807138 -2.343378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439518 0.000000 3 F 8.740620 4.676677 0.000000 4 O 4.606432 4.266234 6.290557 0.000000 5 N 5.065615 3.480926 6.088243 2.960052 0.000000 6 N 2.560442 5.321745 8.701322 3.097176 4.794684 7 N 5.959432 4.621856 6.407150 2.831458 1.353017 8 N 7.147909 4.673157 5.973690 4.775276 2.188846 9 N 9.352423 12.793453 15.735800 9.471683 11.017557 10 C 3.850867 2.894155 5.668595 1.404841 2.467527 11 C 2.836647 3.123129 6.367703 2.390933 3.829485 12 C 3.657321 2.930274 6.372319 2.405587 1.448604 13 C 5.007752 2.370750 4.132807 2.418747 2.855628 14 C 3.924729 4.151281 6.406905 2.811517 5.018032 15 C 1.746902 4.152173 7.831692 3.018614 4.304245 16 C 5.225004 1.353860 3.587270 3.733001 3.357861 17 C 6.242824 3.614393 3.609825 2.744868 3.627866 18 C 2.535961 6.236759 9.955177 4.364908 5.634776 19 C 6.530575 2.334119 2.342928 4.863123 4.388120 20 C 7.388414 4.108515 2.353286 4.132329 4.600182 21 C 5.930095 3.536701 5.811116 4.190046 1.341759 22 C 1.716887 5.993672 10.134410 5.114869 5.849007 23 C 7.486093 3.589119 1.339366 4.989120 4.895297 24 C 3.983919 7.608374 11.107329 5.145355 6.578599 25 C 7.092412 5.156993 6.304015 4.037822 2.088139 26 C 4.711484 8.710686 12.414639 6.526222 7.755184 27 C 4.967467 8.002927 11.027553 4.825378 6.580950 28 C 6.085185 9.976041 13.511445 7.437614 8.756494 29 C 6.286580 9.362001 12.243393 5.993772 7.731757 30 C 6.763409 10.270246 13.435539 7.210841 8.747630 31 C 8.195251 11.662109 14.695643 8.437527 9.983687 32 H 2.779210 2.381440 6.065818 3.302732 4.078700 33 H 3.339392 3.898690 7.420973 2.562151 2.075058 34 H 3.325093 2.307563 6.395065 3.350438 2.059595 35 H 4.385506 4.993686 6.962272 2.517956 5.192775 36 H 4.793089 3.973384 5.480119 3.097317 5.152975 37 H 3.834990 4.670281 7.097959 3.840191 5.928500 38 H 5.210875 4.581725 6.363867 0.972300 2.492282 39 H 6.448280 4.490596 4.494615 2.324264 3.867804 40 H 6.936797 2.571392 2.606896 5.834825 5.072839 41 H 8.341508 5.191361 2.595865 4.752143 5.411526 42 H 5.804512 3.103100 5.816391 4.843230 2.128888 43 H 2.454191 6.800410 11.091547 6.154384 6.663130 44 H 8.041279 6.160800 6.760442 4.640304 3.128866 45 H 4.446888 8.703833 12.660653 7.039985 8.048582 46 H 4.890784 7.366718 10.096709 3.869168 5.868640 47 H 6.788863 10.844232 14.509474 8.485425 9.691658 48 H 7.107016 9.824886 12.353196 6.131959 7.995305 6 7 8 9 10 6 N 0.000000 7 N 5.121925 0.000000 8 N 6.965990 2.255851 0.000000 9 N 7.609147 10.658965 12.727149 0.000000 10 C 3.196942 2.983120 4.421349 10.314338 0.000000 11 C 2.488799 4.473891 5.861186 10.037251 1.558807 12 C 3.530833 2.428227 3.602837 10.314821 1.548871 13 C 4.647771 3.365058 4.197511 11.763979 1.535890 14 C 3.030287 5.405835 6.923419 10.113665 2.552408 15 C 1.295805 4.928489 6.479350 8.866103 2.545038 16 C 5.504963 4.195855 4.365313 12.868123 2.575034 17 C 5.471873 3.664545 4.523904 12.154848 2.547005 18 C 1.378646 6.013714 7.782843 6.865814 4.403922 19 C 6.838068 5.093598 4.838310 14.168143 3.864579 20 C 6.811199 4.653203 4.981615 13.512345 3.841216 21 C 6.031900 2.199782 1.321734 12.259923 3.531161 22 C 2.312978 6.491428 7.965454 7.771224 4.786449 23 C 7.377820 5.260739 5.108834 14.437669 4.329234 24 C 2.455758 6.717257 8.643854 5.390406 5.504131 25 C 6.431467 1.322164 1.354807 11.763600 4.084328 26 C 3.735366 7.945730 9.787275 4.831997 6.807317 27 C 2.833621 6.439861 8.542692 4.834703 5.528815 28 C 4.871621 8.786662 10.709035 3.509083 7.896944 29 C 4.216727 7.447014 9.580600 3.511762 6.820738 30 C 5.066081 8.565910 10.616355 2.595417 7.904703 31 C 6.467678 9.693654 11.760010 1.159583 9.225103 32 H 3.327019 4.965152 5.975384 10.935782 2.141939 33 H 2.938297 2.715526 4.201518 9.322052 2.162163 34 H 3.961272 3.304066 3.918342 10.952454 2.197185 35 H 2.797827 5.326472 7.102769 9.324374 2.824046 36 H 4.063576 5.510602 6.829661 11.072512 2.769487 37 H 3.273661 6.411666 7.881855 10.186514 3.500108 38 H 3.758076 2.000728 4.090465 9.616372 1.934582 39 H 5.239800 3.570267 4.852224 11.449844 2.707863 40 H 7.574006 5.910365 5.355678 15.010573 4.726728 41 H 7.551899 5.244439 5.593687 13.921938 4.710243 42 H 6.353928 3.227504 2.150727 12.856384 3.919398 43 H 3.355121 7.337818 8.710567 7.738169 5.802720 44 H 7.156797 2.101063 2.148884 11.963933 4.924362 45 H 4.092327 8.403390 10.096437 5.634166 7.117989 46 H 2.458759 5.632384 7.801947 5.654608 4.722785 47 H 5.836185 9.765519 11.627530 3.488646 8.886520 48 H 4.848671 7.533560 9.722978 3.493082 7.132390 11 12 13 14 15 11 C 0.000000 12 C 2.550065 0.000000 13 C 2.525263 2.529139 0.000000 14 C 1.532017 3.908316 3.082371 0.000000 15 C 1.506977 2.891250 3.866828 2.493740 0.000000 16 C 3.172739 3.085182 1.393314 3.861038 4.489195 17 C 3.557336 3.644949 1.394719 3.618368 4.906115 18 C 3.671243 4.388458 5.883284 4.290970 2.217226 19 C 4.450373 4.387209 2.448586 4.882179 5.827506 20 C 4.735215 4.804363 2.437943 4.683726 6.160987 21 C 4.826171 2.529474 3.450348 6.030744 5.403778 22 C 3.915469 4.532882 6.173660 4.771513 2.436426 23 C 5.072837 5.078112 2.793450 5.203345 6.524265 24 C 4.936523 5.494110 7.011450 5.345815 3.583848 25 C 5.611909 3.472845 4.081255 6.529119 6.168116 26 C 6.159357 6.671370 8.317039 6.588217 4.723494 27 C 5.212744 5.678046 6.994376 5.421376 4.118192 28 C 7.350365 7.781220 9.411842 7.669490 5.971715 29 C 6.573719 6.945126 8.260961 6.688637 5.503209 30 C 7.530416 7.902160 9.389287 7.715210 6.299528 31 C 8.910798 9.224530 10.690096 9.028350 7.716920 32 H 1.093954 2.828186 2.627829 2.152531 2.111234 33 H 2.842352 1.091798 3.461286 4.174355 2.617647 34 H 2.742903 1.089205 2.866192 4.223939 3.052454 35 H 2.164348 4.178033 3.550327 1.090378 2.748431 36 H 2.171194 4.247054 2.713499 1.092641 3.446410 37 H 2.164409 4.705690 4.023268 1.092571 2.726874 38 H 3.222234 2.418880 2.722267 3.770975 3.750337 39 H 3.737210 3.885809 2.128263 3.605971 4.928197 40 H 5.166811 5.065683 3.424060 5.669749 6.471504 41 H 5.614095 5.714658 3.422323 5.379711 7.016522 42 H 4.980611 2.865754 3.741656 6.268104 5.554332 43 H 4.950938 5.403750 7.172608 5.815618 3.496294 44 H 6.468621 4.455884 4.880730 7.253373 7.020491 45 H 6.342398 6.891731 8.600404 6.868762 4.849911 46 H 4.561651 5.032448 6.130386 4.694562 3.711362 47 H 8.288992 8.707568 10.404607 8.630077 6.868036 48 H 7.038134 7.345822 8.495711 7.037326 6.135142 16 17 18 19 20 16 C 0.000000 17 C 2.369200 0.000000 18 C 6.621922 6.791611 0.000000 19 C 1.383675 2.782488 7.983750 0.000000 20 C 2.754944 1.390392 8.129725 2.423660 0.000000 21 C 3.489404 4.156976 6.816396 4.213018 4.789460 22 C 6.644417 7.273370 1.367411 7.998679 8.541525 23 C 2.365372 2.384851 8.629305 1.386149 1.385115 24 C 7.889253 7.762949 1.475666 9.243609 9.135830 25 C 4.666761 4.191432 7.297071 5.281356 4.853674 26 C 9.113166 9.127372 2.510932 10.479282 10.494776 27 C 8.057797 7.517990 2.481859 9.365524 8.896728 28 C 10.299663 10.113484 3.781035 11.658786 11.494168 29 C 9.374740 8.681867 3.761618 10.664507 10.049356 30 C 10.419265 9.916942 4.270434 11.745397 11.295085 31 C 11.766068 11.135512 5.706242 13.077306 12.503405 32 H 2.753426 3.833839 4.311221 3.977837 4.802503 33 H 4.136067 4.474252 3.593672 5.460777 5.726750 34 H 2.924568 4.167988 4.663774 4.206975 5.166962 35 H 4.585374 3.833294 4.100168 5.609309 4.995389 36 H 3.409052 2.989929 5.353743 4.194182 3.845736 37 H 4.580862 4.618696 4.323727 5.547013 5.575325 38 H 4.000929 2.891255 4.899170 5.052323 4.204704 39 H 3.348777 1.083056 6.580425 3.865486 2.147340 40 H 2.151815 3.864809 8.638459 1.082372 3.408741 41 H 3.837931 2.163551 8.898102 3.398335 1.083071 42 H 3.384506 4.636288 7.064205 4.034510 5.148943 43 H 7.560244 8.310196 2.211336 8.903906 9.565140 44 H 5.552635 4.732717 8.027119 6.050033 5.286695 45 H 9.253654 9.530545 2.741378 10.620042 10.870482 46 H 7.277840 6.544718 2.667627 8.543475 7.915174 47 H 11.240754 11.149660 4.656809 12.607491 12.528089 48 H 9.699166 8.751523 4.629058 10.935184 10.086959 21 22 23 24 25 21 C 0.000000 22 C 6.865982 0.000000 23 C 4.791383 8.834247 0.000000 24 C 7.814556 2.539872 9.776266 0.000000 25 C 2.088470 7.702343 5.340390 7.994158 0.000000 26 C 8.933719 3.036219 11.083740 1.399877 9.188983 27 C 7.884620 3.763715 9.710527 1.399741 7.702764 28 C 9.960108 4.416611 12.180047 2.421269 10.002477 29 C 9.027638 4.947469 10.939565 2.420748 8.651517 30 C 10.004176 5.212574 12.117080 2.794992 9.760272 31 C 11.233888 6.624651 13.388126 4.230825 10.837358 32 H 4.830963 4.224118 4.834768 5.692976 5.970041 33 H 3.244417 3.827670 6.113305 4.582033 3.882126 34 H 2.647701 4.486235 5.155662 5.918158 4.135240 35 H 6.334666 4.873818 5.752575 4.903318 6.506463 36 H 6.021484 5.793514 4.351310 6.404896 6.493139 37 H 6.909718 4.662993 5.962476 5.391514 7.550697 38 H 3.709445 5.645991 5.101376 5.566890 3.193966 39 H 4.614060 7.253087 3.371142 7.381310 4.215540 40 H 4.695309 8.503049 2.160654 9.962733 6.003387 41 H 5.601356 9.412840 2.142964 9.807798 5.338575 42 H 1.080411 6.909208 4.866778 8.182751 3.147933 43 H 7.603213 1.079771 9.803164 2.944596 8.504773 44 H 3.132277 8.543069 5.904793 8.588298 1.080252 45 H 9.149152 2.749244 11.339319 2.161309 9.629184 46 H 7.200769 4.021356 8.793515 2.144769 6.902682 47 H 10.858292 5.081969 13.177040 3.404628 10.961793 48 H 9.298069 5.885837 11.080014 3.404152 8.684096 26 27 28 29 30 26 C 0.000000 27 C 2.412718 0.000000 28 C 1.385566 2.787850 0.000000 29 C 2.786582 1.386053 2.423867 0.000000 30 C 2.408447 2.409182 1.399393 1.398908 0.000000 31 C 3.720876 3.722599 2.454331 2.455666 1.435834 32 H 6.807813 6.139456 8.075222 7.517810 8.387597 33 H 5.720769 4.788426 6.790656 6.023304 6.921948 34 H 6.981794 6.323077 8.186565 7.630680 8.474007 35 H 6.202860 4.733008 7.149721 5.913023 7.027363 36 H 7.668297 6.399278 8.732164 7.636166 8.720433 37 H 6.499877 5.636959 7.610173 6.883666 7.779958 38 H 6.923169 5.150769 7.759312 6.222160 7.456786 39 H 8.773912 6.958661 9.652334 8.029955 9.323740 40 H 11.140480 10.192280 12.368746 11.518469 12.544011 41 H 11.189443 9.441775 12.116395 10.516094 11.812259 42 H 9.234390 8.419149 10.343895 9.620752 10.520941 43 H 2.934241 4.301294 4.264275 5.303113 5.289503 44 H 9.785849 8.147019 10.491507 8.975977 10.122703 45 H 1.084576 3.401116 2.132526 3.870988 3.385743 46 H 3.390562 1.083667 3.871438 2.148589 3.395757 47 H 2.147957 3.871883 1.084057 3.405305 2.155544 48 H 3.870685 2.148133 3.405248 1.084115 2.154841 31 32 33 34 35 31 C 0.000000 32 H 9.794103 0.000000 33 H 8.235030 3.323006 0.000000 34 H 9.837630 2.600044 1.779411 0.000000 35 H 8.276003 3.058682 4.258470 4.719134 0.000000 36 H 10.006481 2.496976 4.737132 4.538666 1.776562 37 H 9.098238 2.478948 4.892176 4.857423 1.774753 38 H 8.621570 4.034747 2.556113 3.475340 3.464947 39 H 10.473458 4.284012 4.508036 4.622683 3.501620 40 H 13.902584 4.513217 6.140529 4.680982 6.489932 41 H 12.957210 5.775745 6.575629 6.168576 5.546930 42 H 11.799481 4.750851 3.640831 2.544780 6.731808 43 H 6.630601 5.160714 4.659731 5.260491 5.932108 44 H 11.103903 6.907775 4.771152 5.186754 7.115421 45 H 4.584840 6.837152 5.980052 7.036061 6.642146 46 H 4.601416 5.571226 4.245427 5.790275 3.919062 47 H 2.673360 8.953113 7.706516 9.045100 8.153886 48 H 2.675234 8.046814 6.475021 8.136122 6.152814 36 37 38 39 40 36 H 0.000000 37 H 1.773227 0.000000 38 H 3.968624 4.806684 0.000000 39 H 3.112027 4.661019 2.416131 0.000000 40 H 5.011302 6.209940 6.027505 4.947775 0.000000 41 H 4.499896 6.268451 4.755434 2.497900 4.295992 42 H 6.247327 7.040249 4.524462 5.263890 4.284242 43 H 6.833419 5.631033 6.633796 8.311222 9.340401 44 H 7.180250 8.307645 3.719400 4.594892 6.802305 45 H 7.956649 6.671317 7.478343 9.287506 11.193490 46 H 5.595439 5.068076 4.194281 5.929891 9.422469 47 H 9.705200 8.502195 8.805497 10.714018 13.280327 48 H 7.899308 7.324301 6.277107 7.994314 11.846457 41 42 43 44 45 41 H 0.000000 42 H 6.050791 0.000000 43 H 10.455644 7.578647 0.000000 44 H 5.574119 4.163262 9.348249 0.000000 45 H 11.634393 9.327515 2.298643 10.307448 0.000000 46 H 8.416602 7.803319 4.764226 7.318285 4.292529 47 H 13.170416 11.195928 4.723364 11.460252 2.457512 48 H 10.451018 9.984857 6.319457 8.885561 4.955056 46 47 48 46 H 0.000000 47 H 4.955477 0.000000 48 H 2.482327 4.299195 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833452 0.0629223 0.0598452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.8345221360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7923459421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000011 0.000019 0.000524 Rot= 1.000000 0.000026 -0.000013 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3181 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3469 808. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702678 A.U. after 8 cycles NFock= 8 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 0.000009529 -0.000012127 -0.000010210 2 9 -0.000040383 -0.000006873 0.000005994 3 9 0.000008654 0.000000891 0.000001996 4 8 0.000004094 -0.000017001 0.000024792 5 7 -0.000012788 0.000001482 -0.000054715 6 7 -0.000011518 0.000022191 -0.000017994 7 7 0.000023502 -0.000024772 -0.000041031 8 7 -0.000012259 0.000018443 0.000034939 9 7 0.000015600 0.000011250 -0.000007129 10 6 -0.000028824 0.000038217 0.000009431 11 6 -0.000001761 -0.000029433 0.000024072 12 6 0.000045849 0.000031280 0.000019590 13 6 0.000011422 -0.000001909 -0.000033919 14 6 0.000002858 -0.000010764 -0.000015319 15 6 -0.000017065 -0.000022070 0.000013711 16 6 -0.000036597 -0.000011449 0.000012857 17 6 -0.000017334 0.000003987 -0.000013030 18 6 0.000007121 -0.000044969 0.000005068 19 6 0.000030957 -0.000000726 0.000029768 20 6 0.000010986 0.000007528 -0.000006606 21 6 -0.000023499 -0.000007314 0.000020702 22 6 -0.000000830 0.000024502 0.000009047 23 6 -0.000013469 0.000003828 -0.000012468 24 6 0.000008994 -0.000001881 0.000021011 25 6 0.000011074 -0.000028467 0.000033415 26 6 0.000031525 -0.000015364 0.000028171 27 6 0.000013248 0.000035129 -0.000058890 28 6 0.000009752 -0.000016011 0.000041856 29 6 -0.000028651 0.000005215 -0.000026511 30 6 -0.000002258 0.000011114 -0.000017676 31 6 -0.000042218 -0.000021383 0.000020075 32 1 0.000025786 0.000017382 -0.000017807 33 1 -0.000004871 0.000013434 0.000007621 34 1 0.000007428 0.000009215 -0.000021576 35 1 0.000001417 -0.000006197 -0.000011133 36 1 0.000008586 0.000003064 0.000001913 37 1 -0.000007616 0.000008149 -0.000000050 38 1 -0.000015756 0.000001315 0.000017486 39 1 0.000011876 0.000010090 -0.000001011 40 1 -0.000007257 -0.000002678 0.000005277 41 1 -0.000001517 0.000001339 -0.000008950 42 1 0.000001689 0.000000258 -0.000005483 43 1 0.000008827 0.000004058 -0.000000035 44 1 0.000004484 -0.000008509 0.000002355 45 1 0.000001137 0.000001321 -0.000008055 46 1 0.000020588 0.000005851 -0.000003197 47 1 -0.000002020 -0.000005559 0.000009536 48 1 -0.000008495 0.000004925 -0.000007889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058890 RMS 0.000018850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099764 RMS 0.000018528 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= -4.10D-07 DEPred=-7.13D-07 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.13D-02 DXMaxT set to 2.03D-01 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00334 0.00465 0.00623 0.00682 0.00765 Eigenvalues --- 0.00995 0.01082 0.01250 0.01506 0.01611 Eigenvalues --- 0.01616 0.01674 0.01731 0.01782 0.01807 Eigenvalues --- 0.02000 0.02088 0.02105 0.02154 0.02160 Eigenvalues --- 0.02181 0.02189 0.02192 0.02202 0.02207 Eigenvalues --- 0.02213 0.02219 0.02243 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02354 0.02419 0.02499 Eigenvalues --- 0.02557 0.02570 0.02815 0.03837 0.04797 Eigenvalues --- 0.05011 0.05427 0.05628 0.05681 0.05769 Eigenvalues --- 0.06149 0.06845 0.07500 0.09205 0.12619 Eigenvalues --- 0.14397 0.15743 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16046 0.16105 0.16304 0.16893 Eigenvalues --- 0.17294 0.18702 0.20110 0.21794 0.22277 Eigenvalues --- 0.22418 0.22637 0.23255 0.23561 0.23953 Eigenvalues --- 0.24175 0.24398 0.24723 0.24919 0.24982 Eigenvalues --- 0.24999 0.25000 0.25171 0.25315 0.26414 Eigenvalues --- 0.27169 0.28188 0.28644 0.29064 0.29561 Eigenvalues --- 0.30121 0.31817 0.32694 0.33709 0.34494 Eigenvalues --- 0.34523 0.34592 0.34646 0.34825 0.35183 Eigenvalues --- 0.35341 0.35416 0.35489 0.35491 0.35591 Eigenvalues --- 0.35669 0.35742 0.35871 0.35959 0.36059 Eigenvalues --- 0.36346 0.39477 0.40388 0.41981 0.42503 Eigenvalues --- 0.43105 0.43176 0.45212 0.45774 0.46606 Eigenvalues --- 0.46777 0.46961 0.47134 0.47603 0.47741 Eigenvalues --- 0.48003 0.48204 0.49437 0.51168 0.52098 Eigenvalues --- 0.53143 0.53336 0.55173 0.56213 0.60076 Eigenvalues --- 0.61895 0.65472 1.28076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.35133699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12211 0.31687 -0.16692 -0.16865 -0.03336 RFO-DIIS coefs: -0.02881 -0.04125 Iteration 1 RMS(Cart)= 0.00139807 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00019 0.00011 -0.00008 3.30108 R2 3.24445 0.00000 -0.00003 0.00006 0.00003 3.24447 R3 2.55843 -0.00001 -0.00008 0.00005 -0.00003 2.55840 R4 2.53103 -0.00001 0.00013 -0.00012 0.00001 2.53105 R5 2.65477 -0.00004 0.00011 -0.00011 -0.00000 2.65476 R6 1.83738 0.00000 0.00003 -0.00002 0.00001 1.83739 R7 2.55683 -0.00002 -0.00001 0.00002 0.00001 2.55684 R8 2.73746 -0.00003 0.00015 -0.00018 -0.00003 2.73743 R9 2.53556 0.00002 -0.00008 0.00007 -0.00001 2.53554 R10 2.44872 0.00003 0.00007 -0.00004 0.00003 2.44875 R11 2.60526 0.00003 -0.00008 0.00007 -0.00001 2.60526 R12 2.49853 -0.00000 0.00002 -0.00002 -0.00000 2.49852 R13 2.49771 -0.00002 0.00007 -0.00007 -0.00000 2.49771 R14 2.56021 0.00002 -0.00006 0.00005 -0.00001 2.56021 R15 2.19129 0.00002 -0.00001 0.00001 -0.00000 2.19129 R16 2.94572 0.00004 -0.00019 0.00023 0.00004 2.94576 R17 2.92694 -0.00000 -0.00000 -0.00005 -0.00006 2.92689 R18 2.90241 0.00005 -0.00010 0.00018 0.00008 2.90249 R19 2.89509 0.00002 -0.00006 0.00012 0.00006 2.89516 R20 2.84777 0.00001 0.00001 0.00003 0.00004 2.84781 R21 2.06727 -0.00003 0.00003 -0.00007 -0.00004 2.06724 R22 2.06320 -0.00000 -0.00001 0.00001 0.00000 2.06320 R23 2.05830 -0.00003 0.00002 -0.00005 -0.00003 2.05827 R24 2.63298 0.00007 0.00003 0.00007 0.00010 2.63308 R25 2.63564 0.00002 -0.00010 0.00009 -0.00001 2.63563 R26 2.06052 0.00001 -0.00001 0.00001 0.00000 2.06052 R27 2.06479 -0.00001 0.00003 -0.00004 -0.00001 2.06478 R28 2.06466 -0.00001 0.00002 -0.00003 -0.00001 2.06465 R29 2.61477 -0.00002 0.00003 -0.00006 -0.00002 2.61474 R30 2.62746 -0.00001 0.00006 -0.00005 0.00001 2.62747 R31 2.04668 0.00001 0.00001 0.00000 0.00001 2.04669 R32 2.58403 -0.00000 0.00004 -0.00003 0.00000 2.58403 R33 2.78860 0.00002 -0.00004 0.00007 0.00003 2.78863 R34 2.61944 0.00002 -0.00004 0.00006 0.00002 2.61946 R35 2.04539 0.00001 -0.00002 0.00003 0.00001 2.04540 R36 2.61749 0.00001 -0.00006 0.00004 -0.00003 2.61746 R37 2.04671 0.00001 -0.00003 0.00003 0.00001 2.04672 R38 2.04168 -0.00001 0.00000 -0.00000 0.00000 2.04168 R39 2.04047 0.00001 -0.00002 0.00002 0.00001 2.04048 R40 2.64538 0.00003 -0.00002 0.00004 0.00001 2.64540 R41 2.64513 0.00007 -0.00013 0.00018 0.00006 2.64519 R42 2.04138 -0.00001 0.00000 -0.00000 0.00000 2.04138 R43 2.61834 -0.00003 0.00003 -0.00007 -0.00004 2.61830 R44 2.04955 -0.00001 0.00001 -0.00000 0.00001 2.04956 R45 2.61926 -0.00003 0.00007 -0.00010 -0.00002 2.61924 R46 2.04783 -0.00002 0.00004 -0.00005 -0.00001 2.04782 R47 2.64447 0.00004 -0.00006 0.00011 0.00004 2.64451 R48 2.04857 0.00000 -0.00001 0.00002 0.00001 2.04858 R49 2.64355 0.00002 -0.00004 0.00005 0.00001 2.64356 R50 2.04868 0.00001 -0.00002 0.00004 0.00002 2.04870 R51 2.71333 -0.00003 0.00006 -0.00008 -0.00002 2.71331 A1 1.56026 0.00001 0.00002 0.00003 0.00004 1.56030 A2 1.87707 -0.00004 -0.00008 -0.00011 -0.00019 1.87688 A3 2.09652 -0.00001 0.00012 -0.00013 -0.00000 2.09651 A4 1.90999 0.00003 -0.00004 0.00012 0.00008 1.91007 A5 2.26917 -0.00002 -0.00006 0.00000 -0.00006 2.26911 A6 1.95413 -0.00000 -0.00007 0.00008 0.00001 1.95414 A7 1.79101 -0.00004 -0.00001 -0.00005 -0.00007 1.79095 A8 1.79013 -0.00002 -0.00010 0.00014 0.00004 1.79017 A9 1.87529 -0.00001 -0.00010 0.00002 -0.00007 1.87522 A10 1.90179 -0.00002 0.00000 -0.00028 -0.00028 1.90151 A11 1.93020 -0.00002 0.00003 -0.00015 -0.00012 1.93009 A12 1.92481 0.00002 0.00013 0.00002 0.00015 1.92495 A13 1.90886 0.00001 -0.00003 0.00022 0.00019 1.90905 A14 1.92240 0.00002 -0.00002 0.00015 0.00013 1.92253 A15 1.94319 -0.00000 -0.00006 0.00008 0.00002 1.94322 A16 1.95853 0.00001 0.00013 -0.00007 0.00007 1.95860 A17 1.85653 -0.00000 0.00013 -0.00007 0.00005 1.85658 A18 1.92480 -0.00001 0.00000 -0.00005 -0.00004 1.92476 A19 1.90187 0.00000 -0.00015 0.00012 -0.00003 1.90185 A20 1.87563 0.00000 -0.00006 -0.00002 -0.00007 1.87556 A21 1.93328 -0.00006 0.00010 -0.00030 -0.00019 1.93309 A22 1.89759 0.00001 0.00008 -0.00002 0.00006 1.89764 A23 1.87895 0.00001 -0.00015 0.00012 -0.00003 1.87892 A24 1.89704 0.00002 -0.00001 0.00004 0.00003 1.89707 A25 1.94784 0.00002 -0.00003 0.00011 0.00009 1.94793 A26 1.90846 -0.00001 0.00001 0.00005 0.00006 1.90852 A27 2.14661 0.00010 -0.00007 0.00021 0.00014 2.14675 A28 2.10545 -0.00009 0.00002 -0.00015 -0.00013 2.10532 A29 2.03112 -0.00001 0.00005 -0.00006 -0.00001 2.03111 A30 1.92169 0.00002 0.00001 0.00003 0.00003 1.92172 A31 1.92881 -0.00000 -0.00003 0.00004 0.00000 1.92881 A32 1.91951 -0.00001 0.00002 -0.00004 -0.00002 1.91949 A33 1.90136 -0.00001 -0.00002 0.00002 -0.00000 1.90135 A34 1.89860 -0.00000 0.00001 0.00000 0.00001 1.89860 A35 1.89331 0.00000 0.00002 -0.00004 -0.00002 1.89330 A36 1.98573 -0.00001 0.00006 -0.00008 -0.00002 1.98571 A37 2.11455 0.00002 -0.00007 0.00010 0.00003 2.11459 A38 2.18289 -0.00001 0.00001 -0.00002 -0.00001 2.18288 A39 2.08215 0.00006 -0.00001 0.00013 0.00012 2.08227 A40 2.04194 -0.00005 0.00007 -0.00014 -0.00007 2.04187 A41 2.15908 -0.00001 -0.00006 0.00001 -0.00005 2.15903 A42 2.13231 0.00002 -0.00001 0.00004 0.00004 2.13235 A43 2.05684 -0.00002 0.00007 -0.00010 -0.00003 2.05680 A44 2.09401 0.00000 -0.00006 0.00006 -0.00000 2.09401 A45 2.00303 0.00000 0.00004 -0.00002 0.00001 2.00304 A46 2.07130 0.00003 -0.00005 0.00013 0.00008 2.07138 A47 2.20878 -0.00003 0.00001 -0.00011 -0.00010 2.20868 A48 2.04717 0.00001 -0.00001 0.00004 0.00003 2.04720 A49 2.11244 -0.00000 -0.00002 0.00001 -0.00000 2.11244 A50 2.12357 -0.00000 0.00003 -0.00005 -0.00003 2.12354 A51 2.06760 -0.00001 -0.00004 0.00001 -0.00003 2.06756 A52 2.12099 0.00000 -0.00003 0.00004 0.00000 2.12099 A53 2.09460 0.00000 0.00007 -0.00005 0.00003 2.09463 A54 1.92907 -0.00001 0.00009 -0.00017 -0.00008 1.92899 A55 2.14080 0.00000 0.00008 0.00002 0.00010 2.14090 A56 2.21331 0.00000 -0.00017 0.00014 -0.00003 2.21328 A57 1.92160 0.00000 -0.00004 -0.00001 -0.00005 1.92155 A58 2.11180 0.00001 -0.00003 0.00011 0.00008 2.11188 A59 2.24970 -0.00001 0.00007 -0.00010 -0.00003 2.24967 A60 2.06891 -0.00000 -0.00005 0.00002 -0.00003 2.06888 A61 2.08519 -0.00000 -0.00001 0.00002 0.00001 2.08519 A62 2.12909 0.00001 0.00006 -0.00004 0.00002 2.12911 A63 2.12308 -0.00004 0.00007 -0.00017 -0.00010 2.12299 A64 2.08248 0.00003 -0.00003 0.00009 0.00006 2.08254 A65 2.07763 0.00001 -0.00004 0.00008 0.00004 2.07766 A66 2.00442 0.00004 0.00006 -0.00005 0.00002 2.00443 A67 2.12339 -0.00003 -0.00001 -0.00003 -0.00004 2.12336 A68 2.15536 -0.00001 -0.00005 0.00008 0.00002 2.15538 A69 2.10738 -0.00001 0.00002 -0.00004 -0.00002 2.10736 A70 2.10088 0.00001 -0.00002 0.00001 -0.00001 2.10087 A71 2.07484 0.00000 -0.00000 0.00004 0.00003 2.07487 A72 2.10619 -0.00000 0.00002 -0.00004 -0.00002 2.10617 A73 2.07531 0.00002 0.00001 0.00004 0.00005 2.07536 A74 2.10169 -0.00001 -0.00003 -0.00000 -0.00003 2.10166 A75 2.08951 -0.00001 0.00003 -0.00004 -0.00001 2.08950 A76 2.10083 -0.00000 -0.00000 -0.00001 -0.00001 2.10082 A77 2.09282 0.00002 -0.00003 0.00006 0.00003 2.09285 A78 2.09056 -0.00002 0.00003 -0.00005 -0.00002 2.09054 A79 2.10032 0.00000 -0.00002 0.00001 -0.00001 2.10030 A80 2.09231 0.00002 -0.00001 0.00005 0.00003 2.09234 A81 2.09506 0.00003 -0.00006 0.00011 0.00004 2.09510 A82 2.09282 -0.00002 0.00004 -0.00006 -0.00002 2.09280 A83 2.09529 -0.00002 0.00002 -0.00004 -0.00002 2.09528 A84 3.14055 0.00000 -0.00002 0.00017 0.00015 3.14070 A85 3.14095 -0.00001 0.00003 -0.00032 -0.00029 3.14066 D1 0.00682 0.00000 -0.00005 0.00021 0.00016 0.00697 D2 -3.13927 0.00000 0.00000 -0.00000 0.00000 -3.13927 D3 -0.00561 -0.00001 0.00008 -0.00034 -0.00027 -0.00588 D4 3.12288 -0.00000 -0.00010 -0.00007 -0.00017 3.12271 D5 -2.82849 -0.00000 -0.00082 0.00013 -0.00069 -2.82918 D6 -0.74305 0.00000 -0.00072 0.00001 -0.00071 -0.74375 D7 1.37242 -0.00000 -0.00074 -0.00007 -0.00080 1.37162 D8 3.03452 0.00001 -0.00005 0.00050 0.00045 3.03497 D9 0.01158 0.00001 -0.00019 0.00051 0.00032 0.01190 D10 -1.03403 0.00001 0.00069 0.00034 0.00103 -1.03301 D11 1.04938 0.00001 0.00078 0.00019 0.00098 1.05035 D12 3.11510 0.00001 0.00076 0.00030 0.00106 3.11616 D13 1.96128 0.00001 0.00087 0.00033 0.00120 1.96248 D14 -2.23850 0.00001 0.00097 0.00019 0.00116 -2.23734 D15 -0.17277 0.00001 0.00094 0.00030 0.00124 -0.17153 D16 -0.01786 -0.00001 0.00021 -0.00060 -0.00039 -0.01825 D17 3.12838 -0.00000 0.00011 -0.00018 -0.00007 3.12831 D18 -3.02536 -0.00001 0.00003 -0.00058 -0.00055 -3.02591 D19 0.12088 -0.00000 -0.00007 -0.00016 -0.00023 0.12065 D20 -0.00595 0.00000 0.00001 -0.00001 0.00000 -0.00594 D21 3.14034 0.00001 -0.00004 0.00021 0.00016 3.14051 D22 0.00147 -0.00001 0.00005 -0.00027 -0.00022 0.00125 D23 -3.12689 -0.00000 -0.00002 0.00000 -0.00002 -3.12691 D24 -0.00193 -0.00000 0.00012 -0.00027 -0.00015 -0.00208 D25 3.13385 -0.00000 0.00003 -0.00006 -0.00003 3.13382 D26 0.01542 0.00001 -0.00012 0.00039 0.00027 0.01569 D27 -3.13106 -0.00000 -0.00002 -0.00004 -0.00006 -3.13113 D28 -0.00832 -0.00000 -0.00000 -0.00007 -0.00007 -0.00839 D29 3.13921 -0.00001 0.00009 -0.00029 -0.00019 3.13902 D30 -0.90375 -0.00000 -0.00070 -0.00009 -0.00079 -0.90455 D31 1.26330 -0.00001 -0.00065 -0.00014 -0.00079 1.26251 D32 -2.97347 -0.00001 -0.00057 -0.00024 -0.00081 -2.97428 D33 -2.97443 0.00002 -0.00072 0.00022 -0.00050 -2.97493 D34 -0.80738 0.00001 -0.00066 0.00017 -0.00049 -0.80787 D35 1.23904 0.00002 -0.00058 0.00007 -0.00051 1.23852 D36 1.19213 -0.00002 -0.00075 -0.00013 -0.00088 1.19126 D37 -2.92400 -0.00003 -0.00069 -0.00018 -0.00087 -2.92487 D38 -0.87759 -0.00003 -0.00061 -0.00028 -0.00089 -0.87848 D39 1.23568 0.00000 0.00096 -0.00015 0.00081 1.23649 D40 -0.84806 0.00001 0.00080 0.00004 0.00084 -0.84722 D41 -2.95419 -0.00001 0.00082 -0.00012 0.00069 -2.95350 D42 -2.99310 -0.00001 0.00091 -0.00027 0.00064 -2.99246 D43 1.20634 -0.00000 0.00076 -0.00009 0.00067 1.20702 D44 -0.89979 -0.00002 0.00077 -0.00025 0.00053 -0.89926 D45 -0.88455 0.00003 0.00094 0.00011 0.00105 -0.88350 D46 -2.96829 0.00003 0.00078 0.00030 0.00108 -2.96721 D47 1.20877 0.00002 0.00080 0.00014 0.00094 1.20970 D48 -3.05953 0.00000 0.00007 0.00029 0.00036 -3.05917 D49 0.07873 0.00000 0.00028 -0.00011 0.00018 0.07890 D50 1.16177 0.00002 0.00019 0.00021 0.00040 1.16217 D51 -1.98316 0.00001 0.00040 -0.00018 0.00022 -1.98293 D52 -0.95632 -0.00002 0.00007 -0.00005 0.00002 -0.95630 D53 2.18194 -0.00003 0.00028 -0.00045 -0.00016 2.18178 D54 1.11755 0.00000 0.00008 0.00017 0.00025 1.11780 D55 -0.98376 0.00000 0.00012 0.00011 0.00023 -0.98353 D56 -3.07367 0.00001 0.00011 0.00016 0.00026 -3.07341 D57 -1.06844 -0.00000 -0.00005 0.00023 0.00018 -1.06826 D58 3.11343 -0.00000 -0.00000 0.00016 0.00016 3.11359 D59 1.02352 0.00000 -0.00002 0.00022 0.00019 1.02372 D60 -3.12331 0.00000 0.00011 0.00020 0.00031 -3.12300 D61 1.05856 -0.00000 0.00015 0.00014 0.00029 1.05885 D62 -1.03135 0.00000 0.00013 0.00019 0.00033 -1.03102 D63 1.92859 0.00001 0.00030 0.00011 0.00040 1.92900 D64 -1.21802 0.00001 0.00036 -0.00013 0.00023 -1.21779 D65 -2.17736 0.00000 0.00031 0.00014 0.00045 -2.17691 D66 0.95922 0.00000 0.00037 -0.00010 0.00027 0.95949 D67 -0.10638 0.00000 0.00010 0.00024 0.00035 -0.10603 D68 3.03020 -0.00000 0.00017 0.00001 0.00017 3.03037 D69 -0.00147 -0.00000 -0.00014 0.00009 -0.00005 -0.00152 D70 3.13355 -0.00000 0.00001 -0.00013 -0.00012 3.13342 D71 -3.13986 0.00000 -0.00034 0.00047 0.00012 -3.13974 D72 -0.00484 0.00000 -0.00020 0.00025 0.00005 -0.00479 D73 -3.13568 0.00000 -0.00001 0.00008 0.00007 -3.13561 D74 0.01398 -0.00000 0.00003 0.00004 0.00007 0.01404 D75 0.00280 -0.00000 0.00019 -0.00029 -0.00011 0.00269 D76 -3.13074 -0.00000 0.00023 -0.00033 -0.00010 -3.13084 D77 3.13827 -0.00000 0.00021 -0.00026 -0.00005 3.13822 D78 -0.00156 -0.00000 0.00015 -0.00019 -0.00004 -0.00160 D79 0.00311 -0.00000 0.00007 -0.00005 0.00002 0.00313 D80 -3.13672 -0.00000 0.00001 0.00002 0.00003 -3.13669 D81 0.00078 0.00000 -0.00006 0.00015 0.00009 0.00087 D82 -3.14122 0.00000 -0.00005 0.00010 0.00005 -3.14117 D83 3.13414 0.00000 -0.00009 0.00018 0.00009 3.13423 D84 -0.00786 0.00000 -0.00009 0.00013 0.00004 -0.00781 D85 0.00367 0.00001 -0.00009 0.00042 0.00033 0.00400 D86 -3.12350 0.00001 0.00010 0.00012 0.00023 -3.12327 D87 3.13080 0.00000 -0.00001 0.00013 0.00012 3.13091 D88 0.00364 -0.00000 0.00018 -0.00017 0.00001 0.00364 D89 -2.93778 0.00000 0.00074 0.00013 0.00086 -2.93691 D90 0.20565 0.00000 0.00065 0.00028 0.00094 0.20659 D91 0.21878 0.00001 0.00066 0.00043 0.00109 0.21987 D92 -2.92098 0.00001 0.00057 0.00059 0.00116 -2.91982 D93 3.14149 -0.00000 0.00000 0.00002 0.00002 3.14151 D94 0.00082 -0.00000 0.00008 -0.00011 -0.00004 0.00078 D95 -0.00188 -0.00000 0.00006 -0.00005 0.00001 -0.00187 D96 3.14064 -0.00000 0.00014 -0.00019 -0.00005 3.14060 D97 3.13985 0.00000 -0.00001 -0.00007 -0.00008 3.13977 D98 -0.00268 0.00000 -0.00008 0.00007 -0.00001 -0.00270 D99 -0.00135 0.00000 -0.00001 -0.00002 -0.00003 -0.00138 D100 3.13931 0.00000 -0.00009 0.00012 0.00003 3.13934 D101 -3.13001 0.00000 -0.00005 0.00013 0.00008 -3.12993 D102 0.02563 0.00000 0.00002 0.00010 0.00012 0.02574 D103 0.00975 0.00000 0.00004 -0.00003 0.00001 0.00976 D104 -3.11780 -0.00000 0.00010 -0.00006 0.00004 -3.11776 D105 3.13178 -0.00000 0.00005 -0.00012 -0.00007 3.13171 D106 -0.00843 -0.00000 0.00000 -0.00008 -0.00008 -0.00851 D107 -0.00802 0.00000 -0.00004 0.00004 -0.00000 -0.00802 D108 3.13496 0.00000 -0.00008 0.00007 -0.00001 3.13494 D109 -0.00483 -0.00000 -0.00002 0.00002 -0.00000 -0.00483 D110 -3.13974 -0.00000 0.00002 -0.00002 -0.00000 -3.13974 D111 3.12293 0.00000 -0.00009 0.00005 -0.00004 3.12290 D112 -0.01198 -0.00000 -0.00004 0.00001 -0.00003 -0.01201 D113 0.00140 -0.00000 0.00002 -0.00003 -0.00001 0.00139 D114 -3.13869 0.00000 -0.00003 0.00005 0.00003 -3.13867 D115 3.14159 -0.00000 0.00006 -0.00007 -0.00000 3.14158 D116 0.00150 0.00000 0.00002 0.00002 0.00004 0.00153 D117 -0.00194 -0.00000 0.00001 -0.00002 -0.00001 -0.00195 D118 -3.14042 -0.00000 0.00006 -0.00008 -0.00002 -3.14044 D119 3.13300 -0.00000 -0.00004 0.00003 -0.00001 3.13299 D120 -0.00547 -0.00000 0.00001 -0.00004 -0.00003 -0.00550 D121 0.00365 0.00000 -0.00001 0.00002 0.00002 0.00366 D122 -3.14107 0.00000 -0.00006 0.00009 0.00003 -3.14104 D123 -3.13944 -0.00000 0.00004 -0.00006 -0.00002 -3.13946 D124 -0.00097 -0.00000 -0.00001 0.00000 -0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.006955 0.000006 NO RMS Displacement 0.001398 0.000004 NO Predicted change in Energy=-2.158760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751499 -1.719444 2.594086 2 9 0 -3.548496 -0.960410 1.777254 3 9 0 -6.994510 -0.945255 -1.384288 4 8 0 -0.814900 0.224815 -1.276601 5 7 0 -2.100591 2.014967 0.699260 6 7 0 1.550728 -1.061452 0.252310 7 7 0 -1.834949 2.723659 -0.422284 8 7 0 -3.641876 3.567604 0.632071 9 7 0 8.615134 1.016271 -1.665547 10 6 0 -1.510197 -0.227776 -0.142891 11 6 0 -0.881076 -1.590526 0.277910 12 6 0 -1.349531 0.811846 0.993894 13 6 0 -2.997592 -0.431579 -0.467260 14 6 0 -0.814042 -2.562383 -0.904537 15 6 0 0.484042 -1.422064 0.893632 16 6 0 -3.942603 -0.783970 0.494116 17 6 0 -3.470584 -0.263276 -1.768484 18 6 0 2.651147 -0.991783 1.079884 19 6 0 -5.287090 -0.962116 0.219998 20 6 0 -4.811021 -0.432671 -2.096730 21 6 0 -3.185134 2.524433 1.303008 22 6 0 2.406300 -1.311591 2.386632 23 6 0 -5.698249 -0.779001 -1.091054 24 6 0 3.944791 -0.575718 0.504548 25 6 0 -2.785784 3.642340 -0.415313 26 6 0 5.142771 -0.712688 1.215717 27 6 0 3.977847 -0.028056 -0.783215 28 6 0 6.345429 -0.303156 0.662873 29 6 0 5.175830 0.382901 -1.346295 30 6 0 6.365706 0.248567 -0.623034 31 6 0 7.609916 0.673002 -1.200432 32 1 0 -1.538056 -2.009500 1.045718 33 1 0 -0.292874 1.071467 1.083903 34 1 0 -1.708125 0.423496 1.946221 35 1 0 -0.147996 -2.171060 -1.674065 36 1 0 -1.807001 -2.709282 -1.336170 37 1 0 -0.434884 -3.531082 -0.570532 38 1 0 -0.995556 1.175525 -1.370907 39 1 0 -2.754456 0.000830 -2.536879 40 1 0 -5.985069 -1.231863 1.002048 41 1 0 -5.166856 -0.299654 -3.110998 42 1 0 -3.593438 2.111365 2.214024 43 1 0 3.089699 -1.317989 3.222598 44 1 0 -2.856340 4.391209 -1.190661 45 1 0 5.145034 -1.154553 2.206204 46 1 0 3.050037 0.071227 -1.334240 47 1 0 7.269788 -0.413652 1.218340 48 1 0 5.194775 0.808843 -2.343060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442218 0.000000 3 F 8.742280 4.676600 0.000000 4 O 4.606080 4.266537 6.290329 0.000000 5 N 5.066617 3.480138 6.087243 2.960012 0.000000 6 N 2.560398 5.323321 8.701324 3.096489 4.795440 7 N 5.960651 4.620235 6.403706 2.831003 1.353023 8 N 7.148715 4.671517 5.972584 4.775884 2.188780 9 N 9.352292 12.795078 15.734918 9.471178 11.018914 10 C 3.851153 2.894541 5.668644 1.404841 2.467322 11 C 2.836652 3.124133 6.368151 2.390889 3.829403 12 C 3.658192 2.930868 6.372514 2.405325 1.448586 13 C 5.008604 2.370864 4.132815 2.418684 2.854989 14 C 3.924516 4.151573 6.406516 2.811923 5.017918 15 C 1.746857 4.153947 7.832305 3.018174 4.304798 16 C 5.226813 1.353845 3.587275 3.733044 3.356954 17 C 6.243270 3.614460 3.609813 2.744602 3.627263 18 C 2.535934 6.238820 9.955551 4.364243 5.635994 19 C 6.532564 2.334043 2.342925 4.863034 4.387082 20 C 7.389260 4.108555 2.353283 4.132055 4.599448 21 C 5.930805 3.535686 5.811337 4.190541 1.341753 22 C 1.716901 5.996188 10.135544 5.114289 5.850238 23 C 7.487586 3.589086 1.339372 4.988905 4.894346 24 C 3.983892 7.610329 11.107320 5.144706 6.579985 25 C 7.093489 5.155035 6.300660 4.038029 2.088088 26 C 4.711341 8.712911 12.414818 6.525673 7.757134 27 C 4.967523 8.004444 11.027020 4.824707 6.581724 28 C 6.085023 9.978154 13.511369 7.437111 8.758440 29 C 6.286586 9.363488 12.242655 5.993221 7.732674 30 C 6.763302 10.272021 13.435032 7.210327 8.749104 31 C 8.195124 11.663824 14.694958 8.437072 9.985171 32 H 2.779142 2.382772 6.067160 3.302770 4.078334 33 H 3.340741 3.899786 7.420987 2.561505 2.075086 34 H 3.325909 2.308833 6.396220 3.350210 2.059543 35 H 4.385220 4.994064 6.961416 2.518523 5.193084 36 H 4.792975 3.973005 5.479448 3.097860 5.152445 37 H 3.834624 4.670657 7.097703 3.840536 5.928373 38 H 5.210970 4.581553 6.362808 0.972306 2.492259 39 H 6.448090 4.490682 4.494619 2.323865 3.867413 40 H 6.939284 2.571287 2.606859 5.834792 5.071760 41 H 8.342104 5.191405 2.595890 4.751800 5.410870 42 H 5.805000 3.102997 5.818768 4.843946 2.128942 43 H 2.454257 6.803126 11.092952 6.153774 6.664454 44 H 8.042443 6.158524 6.755723 4.640442 3.128815 45 H 4.446652 8.706271 12.661120 7.039418 8.050828 46 H 4.890964 7.367923 10.095972 3.868416 5.868749 47 H 6.788657 10.846501 14.509530 8.484960 9.693897 48 H 7.107063 9.826089 12.352115 6.131444 7.995799 6 7 8 9 10 6 N 0.000000 7 N 5.122982 0.000000 8 N 6.966743 2.255858 0.000000 9 N 7.609267 10.661383 12.728811 0.000000 10 C 3.196945 2.982363 4.421486 10.314478 0.000000 11 C 2.488824 4.473514 5.861207 10.037451 1.558831 12 C 3.531387 2.428213 3.602772 10.315472 1.548841 13 C 4.647766 3.362928 4.197273 11.763824 1.535934 14 C 3.030384 5.405280 6.923479 10.114112 2.552475 15 C 1.295821 4.929135 6.479846 8.866201 2.545131 16 C 5.505647 4.193501 4.364134 12.868635 2.575214 17 C 5.471222 3.661877 4.524119 12.153700 2.546945 18 C 1.378643 6.015486 7.784002 6.865771 4.404052 19 C 6.838616 5.090653 4.836828 14.168314 3.864695 20 C 6.810668 4.650074 4.981512 13.510994 3.841212 21 C 6.032489 2.199846 1.321732 12.261043 3.531387 22 C 2.312986 6.493184 7.966522 7.771017 4.786658 23 C 7.377810 5.257468 5.107917 14.436965 4.329278 24 C 2.455830 6.719397 8.645282 5.390347 5.504283 25 C 6.432474 1.322162 1.354804 11.766064 4.084010 26 C 3.735313 7.948591 9.789360 4.832006 6.807565 27 C 2.833925 6.441335 8.543535 4.834620 5.528882 28 C 4.871625 8.789638 10.711208 3.509130 7.897201 29 C 4.216996 7.448756 9.581660 3.511679 6.820855 30 C 5.066201 8.568379 10.618051 2.595405 7.904891 31 C 6.467809 9.696193 11.761786 1.159581 9.225305 32 H 3.326992 4.964470 5.975053 10.935881 2.141987 33 H 2.939346 2.715940 4.201269 9.322828 2.162159 34 H 3.961632 3.304035 3.918137 10.952896 2.197207 35 H 2.797823 5.326447 7.103361 9.324784 2.824259 36 H 4.063613 5.509338 6.829351 11.072900 2.769454 37 H 3.273957 6.411236 7.881777 10.187262 3.500144 38 H 3.757986 2.000296 4.091085 9.616524 1.934459 39 H 5.238571 3.568025 4.853003 11.448053 2.707697 40 H 7.574918 5.907484 5.353720 15.011198 4.726897 41 H 7.551034 5.241298 5.593909 13.919922 4.710200 42 H 6.354332 3.227586 2.150710 12.856886 3.920016 43 H 3.355124 7.339771 8.711714 7.737775 5.802941 44 H 7.157927 2.101040 2.148894 11.967056 4.923916 45 H 4.092116 8.406523 10.098834 5.634228 7.118235 46 H 2.459274 5.632951 7.802097 5.654483 4.722758 47 H 5.836138 9.768858 11.630070 3.488759 8.886824 48 H 4.849023 7.534780 9.723608 3.492979 7.132459 11 12 13 14 15 11 C 0.000000 12 C 2.550191 0.000000 13 C 2.525485 2.529265 0.000000 14 C 1.532051 3.908479 3.082114 0.000000 15 C 1.506998 2.891781 3.867152 2.493745 0.000000 16 C 3.173362 3.085519 1.393366 3.860942 4.490208 17 C 3.557368 3.644926 1.394716 3.617943 4.905988 18 C 3.671275 4.389293 5.883514 4.290950 2.217245 19 C 4.450979 4.387508 2.448591 4.881966 5.828491 20 C 4.735399 4.804445 2.437970 4.683251 6.161076 21 C 4.826220 2.529416 3.450656 6.030840 5.404191 22 C 3.915528 4.533759 6.174234 4.771465 2.436458 23 C 5.073243 5.078302 2.793452 5.202953 6.524817 24 C 4.936618 5.494965 7.011552 5.345919 3.583918 25 C 5.611716 3.472807 4.079752 6.528836 6.168735 26 C 6.159287 6.672585 8.317268 6.587904 4.723421 27 C 5.213103 5.678425 6.994241 5.422153 4.118465 28 C 7.350367 7.782365 9.411999 7.669348 5.971687 29 C 6.574083 6.945561 8.260805 6.689426 5.503457 30 C 7.530592 7.902951 9.389261 7.715534 6.299623 31 C 8.911004 9.225293 10.690035 9.028750 7.717025 32 H 1.093934 2.828112 2.628532 2.152527 2.111183 33 H 2.842853 1.091800 3.461322 4.174970 2.618682 34 H 2.742910 1.089188 2.866839 4.223941 3.052807 35 H 2.164401 4.178447 3.549982 1.090378 2.748370 36 H 2.171222 4.246977 2.713013 1.092636 3.446422 37 H 2.164417 4.705851 4.023066 1.092565 2.726932 38 H 3.222226 2.418645 2.721673 3.771260 3.750309 39 H 3.736978 3.885605 2.128243 3.605525 4.927566 40 H 5.167568 5.066065 3.424082 5.669644 6.472815 41 H 5.614174 5.714678 3.422348 5.379164 7.016375 42 H 4.980908 2.865761 3.743111 6.268524 5.554674 43 H 4.951012 5.404635 7.173276 5.815579 3.496335 44 H 6.468347 4.455849 4.878785 7.252950 7.021151 45 H 6.342113 6.893171 8.600724 6.867990 4.849665 46 H 4.562247 5.032387 6.130112 4.695919 3.711827 47 H 8.288910 8.708897 10.404838 8.629714 6.867945 48 H 7.038638 7.345966 8.495419 7.038494 6.135480 16 17 18 19 20 16 C 0.000000 17 C 2.369236 0.000000 18 C 6.622979 6.791135 0.000000 19 C 1.383663 2.782469 7.984729 0.000000 20 C 2.755003 1.390399 8.129418 2.423671 0.000000 21 C 3.489068 4.157748 6.817311 4.212738 4.790219 22 C 6.645944 7.273357 1.367412 8.000293 8.541824 23 C 2.365393 2.384821 8.629639 1.386161 1.385100 24 C 7.890150 7.762222 1.475682 9.244344 9.135171 25 C 4.664495 4.189733 7.298694 5.278368 4.851233 26 C 9.114264 9.126736 2.510883 10.480252 10.494222 27 C 8.058320 7.516995 2.481944 9.365787 8.895686 28 C 10.300643 10.112724 3.780981 11.659582 11.493413 29 C 9.375208 8.680799 3.761665 10.664663 10.048159 30 C 10.419952 9.915980 4.270404 11.745813 11.294029 31 C 11.766688 11.134486 5.706202 13.077614 12.502221 32 H 2.754639 3.834540 4.311187 3.979207 4.803506 33 H 4.136546 4.473867 3.595035 5.461134 5.726474 34 H 2.925658 4.168567 4.664419 4.208178 5.167827 35 H 4.585201 3.832512 4.100016 5.608860 4.994441 36 H 3.408456 2.989540 5.353709 4.193479 3.845197 37 H 4.580851 4.618346 4.323830 5.546930 5.574945 38 H 4.000376 2.890325 4.899188 5.051509 4.203675 39 H 3.348811 1.083062 6.579271 3.865472 2.147350 40 H 2.151806 3.864795 8.639903 1.082377 3.408742 41 H 3.837994 2.163563 8.897399 3.398359 1.083075 42 H 3.385700 4.638360 7.064747 4.036197 5.151430 43 H 7.561949 8.310273 2.211325 8.905776 9.565585 44 H 5.549857 4.730265 8.028972 6.046205 5.283139 45 H 9.254930 9.530027 2.741271 10.621265 10.870115 46 H 7.278135 6.543620 2.667789 8.543485 7.914008 47 H 11.241857 11.148961 4.656742 12.608437 12.527410 48 H 9.699396 8.750316 4.629130 10.935038 10.085533 21 22 23 24 25 21 C 0.000000 22 C 6.866838 0.000000 23 C 4.791656 8.835252 0.000000 24 C 7.815645 2.539823 9.776272 0.000000 25 C 2.088498 7.703900 5.337353 7.996175 0.000000 26 C 8.935355 3.036116 11.083921 1.399885 9.191764 27 C 7.885165 3.763662 9.710074 1.399772 7.704147 28 C 9.961759 4.416448 12.180019 2.421243 10.005423 29 C 9.028327 4.947357 10.938956 2.420749 8.653206 30 C 10.005386 5.212396 12.116681 2.794945 9.762716 31 C 11.235128 6.624443 13.387589 4.230768 10.839924 32 H 4.830695 4.224106 4.836025 5.692996 5.969484 33 H 3.244115 3.829049 6.113325 4.583304 3.882221 34 H 2.647492 4.486980 5.156756 5.918810 4.135112 35 H 6.335206 4.873641 5.751786 4.903303 6.506767 36 H 6.021319 5.793505 4.350618 6.404955 6.492233 37 H 6.909652 4.662969 5.962207 5.391802 7.550418 38 H 3.709936 5.646014 5.100373 5.566976 3.194253 39 H 4.615061 7.252367 3.371122 7.379878 4.214572 40 H 4.694675 8.505204 2.160654 9.963942 6.000182 41 H 5.602333 9.412792 2.142971 9.806656 5.336247 42 H 1.080411 6.909652 4.869085 8.183375 3.147953 43 H 7.604115 1.079775 9.804394 2.944477 8.506502 44 H 3.132306 8.544842 5.900631 8.590662 1.080253 45 H 9.151088 2.749160 11.339742 2.161311 9.632260 46 H 7.200739 4.021376 8.792868 2.144823 6.903193 47 H 10.860244 5.081802 13.177131 3.404610 10.965146 48 H 9.298383 5.885730 11.079113 3.404165 8.685288 26 27 28 29 30 26 C 0.000000 27 C 2.412778 0.000000 28 C 1.385545 2.787883 0.000000 29 C 2.786630 1.386040 2.423920 0.000000 30 C 2.408440 2.409159 1.399416 1.398913 0.000000 31 C 3.720848 3.722562 2.454327 2.455648 1.435824 32 H 6.807648 6.139732 8.075116 7.518083 8.387673 33 H 5.722484 4.788961 6.792195 6.023845 6.922969 34 H 6.982788 6.323291 8.187474 7.630933 8.474575 35 H 6.202411 4.733779 7.149469 5.913821 7.027630 36 H 7.667975 6.399937 8.731994 7.636859 8.720698 37 H 6.499559 5.638141 7.610087 6.884852 7.780523 38 H 6.923513 5.150605 7.759692 6.222128 7.456994 39 H 8.772530 6.957017 9.650841 8.028257 9.322100 40 H 11.141994 10.192939 12.370073 11.519021 12.544888 41 H 11.188363 9.440230 12.115065 10.514334 11.810610 42 H 9.235434 8.419319 10.344905 9.620994 10.521572 43 H 2.934121 4.301078 4.264018 5.302806 5.289159 44 H 9.789085 8.148744 10.495008 8.978113 10.125701 45 H 1.084581 3.401169 2.132532 3.871041 3.385760 46 H 3.390625 1.083660 3.871464 2.148554 3.395722 47 H 2.147936 3.871922 1.084063 3.405364 2.155587 48 H 3.870743 2.148122 3.405316 1.084125 2.154874 31 32 33 34 35 31 C 0.000000 32 H 9.794202 0.000000 33 H 8.235961 3.323295 0.000000 34 H 9.838169 2.599865 1.779436 0.000000 35 H 8.276365 3.058691 4.259267 4.719343 0.000000 36 H 10.006827 2.497082 4.737446 4.538520 1.776556 37 H 9.098896 2.478803 4.892932 4.857353 1.774754 38 H 8.621818 4.034695 2.555519 3.475146 3.465530 39 H 10.471777 4.284398 4.507295 4.622947 3.500742 40 H 13.903346 4.514704 6.141100 4.682299 6.489614 41 H 12.955393 5.776682 6.575170 6.169378 5.545800 42 H 11.800107 4.750901 3.640369 2.544607 6.732568 43 H 6.630203 5.160728 4.661043 5.261276 5.931923 44 H 11.107099 6.907122 4.771339 5.186634 7.115630 45 H 4.584841 6.836765 5.982105 7.037302 6.641231 46 H 4.601362 5.571734 4.245344 5.790131 3.920554 47 H 2.673380 8.952912 7.708276 9.046190 8.153405 48 H 2.675249 8.047228 6.475132 8.136120 6.154070 36 37 38 39 40 36 H 0.000000 37 H 1.773207 0.000000 38 H 3.968799 4.806985 0.000000 39 H 3.111925 4.660616 2.415187 0.000000 40 H 5.010617 6.209990 6.026745 4.947767 0.000000 41 H 4.499438 6.267987 4.754346 2.497914 4.296002 42 H 6.247709 7.040414 4.525099 5.265865 4.285552 43 H 6.833428 5.631013 6.633793 8.310537 9.342894 44 H 7.179084 8.307268 3.719627 4.593268 6.798224 45 H 7.955903 6.670356 7.478759 9.286211 11.195319 46 H 5.596610 5.069966 4.193762 5.928190 9.422813 47 H 9.704820 8.501788 8.805998 10.712560 13.281848 48 H 7.900373 7.325972 6.276921 7.992542 11.846650 41 42 43 44 45 41 H 0.000000 42 H 6.053471 0.000000 43 H 10.455723 7.579051 0.000000 44 H 5.570491 4.163278 9.350250 0.000000 45 H 11.633511 9.328836 2.298732 10.310972 0.000000 46 H 8.414972 7.803082 4.764060 7.319026 4.292586 47 H 13.169141 11.197177 4.723136 11.464224 2.457517 48 H 10.449014 9.984801 6.319122 8.887171 4.955119 46 47 48 46 H 0.000000 47 H 4.955509 0.000000 48 H 2.482277 4.299272 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833440 0.0629141 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7995846176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7574068659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000020 0.000045 -0.000152 Rot= 1.000000 -0.000008 0.000011 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3609 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3609 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702701 A.U. after 7 cycles NFock= 7 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 0.000007123 0.000006322 0.000019178 2 9 0.000003750 0.000000369 -0.000004769 3 9 0.000010519 -0.000000839 0.000000275 4 8 0.000019395 -0.000024668 0.000000642 5 7 -0.000016943 -0.000024276 -0.000050700 6 7 -0.000004136 0.000012853 -0.000026165 7 7 0.000027172 0.000009140 0.000026548 8 7 -0.000043135 0.000014861 0.000008822 9 7 0.000024174 0.000001917 -0.000008397 10 6 0.000004444 0.000019414 -0.000012795 11 6 -0.000006839 -0.000023405 0.000011570 12 6 0.000012627 0.000002515 0.000020434 13 6 0.000002062 -0.000014332 0.000015082 14 6 0.000000208 0.000000351 -0.000004789 15 6 -0.000005336 -0.000004280 -0.000010978 16 6 -0.000011267 -0.000002856 -0.000009109 17 6 -0.000016829 -0.000004825 -0.000019565 18 6 0.000002143 -0.000017775 0.000005685 19 6 0.000017919 -0.000003552 0.000015441 20 6 0.000019305 0.000010890 -0.000005742 21 6 0.000019184 0.000044072 0.000019506 22 6 -0.000007625 -0.000001314 -0.000000763 23 6 -0.000024116 0.000002366 0.000000099 24 6 -0.000004060 0.000007658 0.000012489 25 6 0.000001016 -0.000025251 0.000017443 26 6 0.000012436 -0.000017073 0.000024133 27 6 0.000007784 0.000016127 -0.000026929 28 6 0.000022157 -0.000004478 0.000020030 29 6 -0.000019655 0.000007845 -0.000026489 30 6 0.000004627 -0.000003592 -0.000001810 31 6 -0.000047321 -0.000000338 0.000016410 32 1 -0.000006741 0.000017133 -0.000007807 33 1 -0.000001637 -0.000001119 0.000010705 34 1 -0.000000618 -0.000000259 -0.000002509 35 1 0.000002014 -0.000001900 -0.000010001 36 1 0.000006681 0.000002332 0.000001961 37 1 -0.000002650 0.000005289 -0.000000320 38 1 -0.000016278 0.000000352 0.000000542 39 1 -0.000002622 0.000003881 -0.000000394 40 1 -0.000004251 -0.000001316 0.000002888 41 1 -0.000000827 0.000001752 -0.000005596 42 1 0.000007051 -0.000005920 -0.000008667 43 1 0.000002948 -0.000001024 -0.000000267 44 1 0.000001922 -0.000005876 0.000005368 45 1 0.000001266 0.000001561 -0.000011500 46 1 0.000010765 0.000003477 -0.000000828 47 1 -0.000003313 -0.000003722 0.000003409 48 1 -0.000004495 0.000001515 -0.000001770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050700 RMS 0.000013929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035418 RMS 0.000009238 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= -2.22D-07 DEPred=-2.16D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.29D-03 DXMaxT set to 2.03D-01 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00316 0.00378 0.00503 0.00667 0.00749 Eigenvalues --- 0.01002 0.01094 0.01254 0.01504 0.01610 Eigenvalues --- 0.01632 0.01659 0.01754 0.01798 0.01815 Eigenvalues --- 0.02018 0.02091 0.02105 0.02154 0.02160 Eigenvalues --- 0.02182 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02215 0.02219 0.02244 0.02251 0.02278 Eigenvalues --- 0.02281 0.02291 0.02396 0.02457 0.02501 Eigenvalues --- 0.02555 0.02798 0.02877 0.03855 0.04874 Eigenvalues --- 0.05031 0.05429 0.05629 0.05688 0.05871 Eigenvalues --- 0.06234 0.07166 0.07821 0.09264 0.12710 Eigenvalues --- 0.14811 0.15789 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16017 0.16046 0.16120 0.16251 0.16932 Eigenvalues --- 0.17365 0.18785 0.20502 0.21939 0.22324 Eigenvalues --- 0.22561 0.23169 0.23288 0.23560 0.24146 Eigenvalues --- 0.24248 0.24519 0.24897 0.24964 0.24992 Eigenvalues --- 0.24999 0.25034 0.25220 0.25285 0.26703 Eigenvalues --- 0.27296 0.28493 0.28991 0.29066 0.29998 Eigenvalues --- 0.31162 0.32351 0.32856 0.33850 0.34505 Eigenvalues --- 0.34550 0.34595 0.34651 0.34854 0.35172 Eigenvalues --- 0.35413 0.35457 0.35489 0.35501 0.35576 Eigenvalues --- 0.35645 0.35731 0.35949 0.36036 0.36065 Eigenvalues --- 0.36270 0.39819 0.40280 0.41971 0.42514 Eigenvalues --- 0.43114 0.43813 0.45213 0.45868 0.46342 Eigenvalues --- 0.46782 0.47129 0.47566 0.47705 0.47841 Eigenvalues --- 0.48146 0.48376 0.49205 0.49828 0.52285 Eigenvalues --- 0.53203 0.53316 0.55002 0.56277 0.60279 Eigenvalues --- 0.61848 0.65385 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.84128267D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29636 0.04248 -0.05224 -0.11763 -0.10771 RFO-DIIS coefs: -0.02021 -0.00960 -0.03146 Iteration 1 RMS(Cart)= 0.00093401 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30108 0.00002 -0.00018 0.00014 -0.00005 3.30104 R2 3.24447 -0.00001 0.00002 -0.00001 0.00001 3.24448 R3 2.55840 -0.00000 -0.00006 0.00003 -0.00003 2.55836 R4 2.53105 -0.00001 0.00008 -0.00008 -0.00000 2.53105 R5 2.65476 -0.00001 0.00011 -0.00009 0.00002 2.65478 R6 1.83739 0.00000 0.00003 -0.00001 0.00002 1.83741 R7 2.55684 -0.00003 0.00003 -0.00006 -0.00003 2.55681 R8 2.73743 0.00001 0.00008 -0.00006 0.00002 2.73745 R9 2.53554 0.00002 -0.00007 0.00008 0.00000 2.53555 R10 2.44875 0.00001 0.00004 -0.00001 0.00003 2.44878 R11 2.60526 0.00001 -0.00007 0.00006 -0.00001 2.60525 R12 2.49852 0.00001 0.00001 0.00000 0.00001 2.49853 R13 2.49771 -0.00000 0.00005 -0.00005 -0.00000 2.49771 R14 2.56021 0.00001 -0.00006 0.00004 -0.00002 2.56019 R15 2.19129 0.00002 -0.00002 0.00002 0.00000 2.19130 R16 2.94576 -0.00001 -0.00010 0.00004 -0.00005 2.94571 R17 2.92689 0.00003 -0.00003 0.00007 0.00005 2.92693 R18 2.90249 0.00001 -0.00006 0.00011 0.00005 2.90255 R19 2.89516 0.00000 -0.00001 0.00005 0.00005 2.89520 R20 2.84781 -0.00000 0.00004 -0.00002 0.00002 2.84783 R21 2.06724 -0.00001 0.00004 -0.00005 -0.00002 2.06722 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06321 R23 2.05827 -0.00000 0.00001 -0.00002 -0.00001 2.05826 R24 2.63308 -0.00001 0.00003 0.00001 0.00004 2.63312 R25 2.63563 0.00002 -0.00008 0.00009 0.00001 2.63564 R26 2.06052 0.00001 -0.00002 0.00003 0.00001 2.06053 R27 2.06478 -0.00001 0.00002 -0.00004 -0.00002 2.06477 R28 2.06465 -0.00000 0.00001 -0.00002 -0.00001 2.06464 R29 2.61474 -0.00001 0.00001 -0.00004 -0.00003 2.61471 R30 2.62747 -0.00001 0.00006 -0.00005 0.00001 2.62748 R31 2.04669 -0.00000 0.00001 -0.00000 0.00000 2.04669 R32 2.58403 0.00000 0.00002 -0.00001 0.00001 2.58404 R33 2.78863 0.00001 -0.00002 0.00004 0.00002 2.78865 R34 2.61946 0.00001 -0.00002 0.00005 0.00003 2.61950 R35 2.04540 0.00001 -0.00001 0.00002 0.00001 2.04541 R36 2.61746 0.00002 -0.00006 0.00006 -0.00000 2.61746 R37 2.04672 0.00001 -0.00002 0.00003 0.00001 2.04672 R38 2.04168 -0.00001 0.00001 -0.00003 -0.00001 2.04167 R39 2.04048 0.00000 -0.00001 0.00001 0.00001 2.04049 R40 2.64540 0.00002 -0.00003 0.00005 0.00002 2.64542 R41 2.64519 0.00003 -0.00008 0.00014 0.00006 2.64524 R42 2.04138 -0.00001 0.00001 -0.00002 -0.00001 2.04137 R43 2.61830 -0.00000 0.00000 -0.00003 -0.00003 2.61828 R44 2.04956 -0.00001 0.00003 -0.00004 -0.00001 2.04956 R45 2.61924 -0.00002 0.00005 -0.00008 -0.00003 2.61921 R46 2.04782 -0.00001 0.00003 -0.00004 -0.00001 2.04780 R47 2.64451 0.00002 -0.00004 0.00008 0.00005 2.64456 R48 2.04858 -0.00000 0.00000 0.00000 0.00001 2.04859 R49 2.64356 0.00002 -0.00004 0.00006 0.00002 2.64358 R50 2.04870 0.00000 -0.00000 0.00002 0.00001 2.04871 R51 2.71331 -0.00002 0.00005 -0.00009 -0.00003 2.71328 A1 1.56030 -0.00000 0.00004 -0.00002 0.00002 1.56032 A2 1.87688 -0.00002 -0.00008 -0.00010 -0.00018 1.87670 A3 2.09651 0.00001 0.00010 -0.00000 0.00010 2.09661 A4 1.91007 -0.00000 -0.00002 0.00004 0.00002 1.91009 A5 2.26911 -0.00001 -0.00005 0.00002 -0.00003 2.26908 A6 1.95414 -0.00001 -0.00002 -0.00001 -0.00003 1.95411 A7 1.79095 -0.00001 0.00006 -0.00011 -0.00005 1.79090 A8 1.79017 -0.00004 0.00007 -0.00012 -0.00005 1.79011 A9 1.87522 -0.00000 0.00001 -0.00009 -0.00008 1.87514 A10 1.90151 0.00001 -0.00006 0.00008 0.00002 1.90153 A11 1.93009 -0.00000 0.00004 0.00002 0.00006 1.93015 A12 1.92495 -0.00002 0.00009 -0.00017 -0.00008 1.92487 A13 1.90905 -0.00000 -0.00006 0.00004 -0.00002 1.90903 A14 1.92253 0.00001 -0.00002 0.00012 0.00010 1.92262 A15 1.94322 0.00001 -0.00001 0.00006 0.00005 1.94327 A16 1.95860 -0.00001 0.00015 -0.00018 -0.00003 1.95857 A17 1.85658 -0.00001 0.00010 -0.00015 -0.00006 1.85653 A18 1.92476 -0.00000 0.00001 -0.00003 -0.00002 1.92474 A19 1.90185 0.00000 -0.00013 0.00018 0.00005 1.90189 A20 1.87556 0.00001 -0.00013 0.00013 0.00001 1.87557 A21 1.93309 0.00003 0.00004 0.00004 0.00008 1.93317 A22 1.89764 -0.00001 0.00009 -0.00001 0.00007 1.89772 A23 1.87892 -0.00001 -0.00011 -0.00000 -0.00012 1.87880 A24 1.89707 -0.00000 -0.00005 0.00007 0.00002 1.89709 A25 1.94793 -0.00001 0.00000 -0.00004 -0.00004 1.94789 A26 1.90852 0.00000 0.00004 -0.00005 -0.00001 1.90851 A27 2.14675 -0.00001 -0.00008 0.00005 -0.00003 2.14672 A28 2.10532 0.00001 0.00003 -0.00001 0.00003 2.10535 A29 2.03111 -0.00000 0.00005 -0.00004 0.00001 2.03111 A30 1.92172 0.00001 -0.00005 0.00009 0.00004 1.92176 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91949 -0.00001 0.00002 -0.00006 -0.00004 1.91945 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00002 -0.00000 0.00001 1.89862 A35 1.89330 0.00000 0.00001 -0.00002 -0.00001 1.89329 A36 1.98571 0.00000 0.00002 -0.00000 0.00001 1.98572 A37 2.11459 0.00000 -0.00003 0.00004 0.00001 2.11460 A38 2.18288 -0.00001 0.00001 -0.00004 -0.00003 2.18285 A39 2.08227 -0.00001 -0.00000 0.00001 0.00001 2.08228 A40 2.04187 0.00000 0.00007 -0.00006 0.00001 2.04188 A41 2.15903 0.00001 -0.00007 0.00005 -0.00002 2.15901 A42 2.13235 -0.00000 -0.00000 0.00001 0.00001 2.13236 A43 2.05680 0.00000 0.00002 -0.00002 -0.00000 2.05680 A44 2.09401 -0.00000 -0.00002 0.00001 -0.00001 2.09400 A45 2.00304 0.00001 0.00003 0.00001 0.00003 2.00307 A46 2.07138 0.00001 -0.00000 0.00007 0.00006 2.07144 A47 2.20868 -0.00002 -0.00002 -0.00008 -0.00010 2.20858 A48 2.04720 -0.00000 0.00001 -0.00000 0.00001 2.04721 A49 2.11244 0.00000 -0.00001 0.00002 0.00001 2.11245 A50 2.12354 0.00000 -0.00000 -0.00002 -0.00002 2.12352 A51 2.06756 -0.00000 -0.00003 0.00001 -0.00002 2.06754 A52 2.12099 -0.00000 -0.00001 0.00001 -0.00000 2.12099 A53 2.09463 0.00000 0.00005 -0.00003 0.00002 2.09465 A54 1.92899 0.00002 -0.00003 0.00005 0.00002 1.92901 A55 2.14090 -0.00002 0.00014 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-1.03102 -0.00000 0.00025 -0.00008 0.00017 -1.03086 D63 1.92900 -0.00001 0.00031 -0.00021 0.00010 1.92910 D64 -1.21779 -0.00000 0.00023 -0.00003 0.00020 -1.21759 D65 -2.17691 -0.00000 0.00041 -0.00028 0.00013 -2.17678 D66 0.95949 0.00000 0.00033 -0.00010 0.00023 0.95972 D67 -0.10603 0.00000 0.00018 -0.00001 0.00018 -0.10585 D68 3.03037 0.00001 0.00010 0.00018 0.00028 3.03065 D69 -0.00152 0.00000 -0.00011 0.00010 -0.00002 -0.00154 D70 3.13342 0.00000 0.00001 -0.00003 -0.00003 3.13340 D71 -3.13974 -0.00000 -0.00028 0.00028 -0.00000 -3.13974 D72 -0.00479 -0.00000 -0.00016 0.00015 -0.00001 -0.00481 D73 -3.13561 0.00000 -0.00006 0.00008 0.00002 -3.13559 D74 0.01404 -0.00000 -0.00003 0.00002 -0.00001 0.01403 D75 0.00269 0.00000 0.00010 -0.00010 0.00001 0.00270 D76 -3.13084 -0.00000 0.00013 -0.00016 -0.00002 -3.13086 D77 3.13822 -0.00000 0.00022 -0.00022 -0.00001 3.13821 D78 -0.00160 -0.00000 0.00015 -0.00015 0.00000 -0.00160 D79 0.00313 -0.00000 0.00010 -0.00009 0.00000 0.00314 D80 -3.13669 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0.00005 -0.00001 0.00004 0.00157 D117 -0.00195 -0.00000 -0.00000 -0.00002 -0.00003 -0.00198 D118 -3.14044 -0.00000 0.00002 -0.00004 -0.00003 -3.14047 D119 3.13299 -0.00000 -0.00003 -0.00003 -0.00006 3.13293 D120 -0.00550 -0.00000 -0.00001 -0.00005 -0.00006 -0.00556 D121 0.00366 0.00000 0.00001 0.00004 0.00005 0.00371 D122 -3.14104 0.00000 -0.00001 0.00006 0.00004 -3.14099 D123 -3.13946 0.00000 0.00002 -0.00000 0.00001 -3.13945 D124 -0.00098 0.00000 -0.00000 0.00001 0.00001 -0.00097 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005208 0.000006 NO RMS Displacement 0.000934 0.000004 NO Predicted change in Energy=-9.149068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751576 -1.718900 2.594297 2 9 0 -3.548768 -0.959902 1.777155 3 9 0 -6.994405 -0.945713 -1.384769 4 8 0 -0.814696 0.224442 -1.276651 5 7 0 -2.100678 2.015047 0.699017 6 7 0 1.550625 -1.061257 0.252358 7 7 0 -1.835553 2.723450 -0.422815 8 7 0 -3.641453 3.568251 0.632714 9 7 0 8.615426 1.015990 -1.665093 10 6 0 -1.510217 -0.227853 -0.142947 11 6 0 -0.881152 -1.590488 0.278202 12 6 0 -1.349576 0.811951 0.993707 13 6 0 -2.997593 -0.431767 -0.467466 14 6 0 -0.814159 -2.562742 -0.903953 15 6 0 0.484005 -1.421874 0.893824 16 6 0 -3.942719 -0.783861 0.493932 17 6 0 -3.470440 -0.263870 -1.768800 18 6 0 2.651124 -0.991622 1.079818 19 6 0 -5.287161 -0.962070 0.219709 20 6 0 -4.810843 -0.433352 -2.097157 21 6 0 -3.184404 2.525212 1.303645 22 6 0 2.406406 -1.311242 2.386640 23 6 0 -5.698175 -0.779350 -1.091462 24 6 0 3.944770 -0.575595 0.504431 25 6 0 -2.786175 3.642356 -0.415368 26 6 0 5.142917 -0.714085 1.215050 27 6 0 3.977654 -0.026467 -0.782745 28 6 0 6.345590 -0.304540 0.662284 29 6 0 5.175649 0.384499 -1.345753 30 6 0 6.365681 0.248695 -0.623003 31 6 0 7.609897 0.673181 -1.200304 32 1 0 -1.538130 -2.009149 1.046171 33 1 0 -0.292914 1.071538 1.083769 34 1 0 -1.708248 0.423723 1.946047 35 1 0 -0.147989 -2.171797 -1.673573 36 1 0 -1.807099 -2.709636 -1.335608 37 1 0 -0.435196 -3.531380 -0.569571 38 1 0 -0.996175 1.174939 -1.371628 39 1 0 -2.754229 0.000017 -2.537194 40 1 0 -5.985252 -1.231560 1.001755 41 1 0 -5.166550 -0.300669 -3.111519 42 1 0 -3.592095 2.112589 2.215129 43 1 0 3.089900 -1.317429 3.222533 44 1 0 -2.857119 4.390976 -1.190914 45 1 0 5.145252 -1.157201 2.204975 46 1 0 3.049732 0.073939 -1.333362 47 1 0 7.270084 -0.416206 1.217300 48 1 0 5.194472 0.811599 -2.342033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442607 0.000000 3 F 8.742482 4.676578 0.000000 4 O 4.605868 4.266562 6.290449 0.000000 5 N 5.066538 3.479896 6.087432 2.960283 0.000000 6 N 2.560400 5.323446 8.701210 3.096067 4.795327 7 N 5.960761 4.619746 6.403269 2.831294 1.353008 8 N 7.148461 4.671457 5.973977 4.776745 2.188796 9 N 9.352121 12.795344 15.735110 9.471253 11.019166 10 C 3.851160 2.894543 5.668664 1.404850 2.467418 11 C 2.836650 3.124208 6.368129 2.390807 3.829389 12 C 3.658132 2.930819 6.372647 2.405367 1.448599 13 C 5.008729 2.370874 4.132807 2.418766 2.855178 14 C 3.924455 4.151568 6.406356 2.811992 5.018047 15 C 1.746833 4.154148 7.832326 3.017937 4.304760 16 C 5.227068 1.353827 3.587269 3.733118 3.356943 17 C 6.243328 3.614470 3.609808 2.744747 3.627648 18 C 2.535915 6.239066 9.955527 4.363905 5.636018 19 C 6.532825 2.334021 2.342925 4.863110 4.387099 20 C 7.389376 4.108574 2.353286 4.132204 4.599809 21 C 5.930447 3.535957 5.813002 4.191298 1.341755 22 C 1.716907 5.996583 10.135698 5.114051 5.850306 23 C 7.487781 3.589083 1.339372 4.989014 4.894533 24 C 3.983864 7.610560 11.107277 5.144398 6.580025 25 C 7.093436 5.154560 6.300739 4.038648 2.088036 26 C 4.711248 8.713310 12.414801 6.525532 7.757843 27 C 4.967527 8.004462 11.026945 4.824264 6.580997 28 C 6.084906 9.978514 13.511365 7.437001 8.759068 29 C 6.286550 9.363515 12.242598 5.992881 7.732057 30 C 6.763182 10.272184 13.434984 7.210108 8.749113 31 C 8.194976 11.663963 14.694913 8.436881 9.985154 32 H 2.779153 2.382839 6.067231 3.302694 4.078129 33 H 3.340539 3.899759 7.421116 2.561525 2.075152 34 H 3.325928 2.308778 6.396338 3.350213 2.059466 35 H 4.385093 4.994147 6.961328 2.518732 5.193442 36 H 4.792967 3.972943 5.479232 3.097928 5.152526 37 H 3.834523 4.670541 7.097425 3.840597 5.928407 38 H 5.211286 4.581279 6.362083 0.972317 2.492645 39 H 6.448065 4.490695 4.494616 2.324032 3.867885 40 H 6.939636 2.571284 2.606836 5.834872 5.071689 41 H 8.342178 5.191430 2.595920 4.751959 5.411312 42 H 5.804443 3.103853 5.821356 4.844746 2.128952 43 H 2.454307 6.803592 11.093179 6.153527 6.664506 44 H 8.042455 6.157898 6.755366 4.640996 3.128750 45 H 4.446512 8.706775 12.661053 7.039293 8.051992 46 H 4.891042 7.367790 10.095890 3.867773 5.867298 47 H 6.788526 10.846963 14.509541 8.484921 9.694885 48 H 7.107046 9.825994 12.352053 6.131059 7.994716 6 7 8 9 10 6 N 0.000000 7 N 5.123091 0.000000 8 N 6.966684 2.255905 0.000000 9 N 7.609402 10.662160 12.728906 0.000000 10 C 3.196808 2.982341 4.422017 10.314685 0.000000 11 C 2.488833 4.473519 5.861531 10.037685 1.558802 12 C 3.531242 2.428278 3.602806 10.315625 1.548865 13 C 4.647653 3.362696 4.198226 11.764035 1.535962 14 C 3.030465 5.405420 6.924162 10.114531 2.552515 15 C 1.295840 4.929259 6.479887 8.866298 2.545094 16 C 5.505645 4.193066 4.364734 12.868872 2.575233 17 C 5.471015 3.661777 4.525668 12.153887 2.546992 18 C 1.378637 6.015808 7.783886 6.865708 4.404005 19 C 6.838583 5.090136 4.837637 14.168526 3.864699 20 C 6.810488 4.649857 4.983222 13.511179 3.841262 21 C 6.032284 2.199854 1.321732 12.260797 3.531982 22 C 2.313009 6.493534 7.966324 7.770745 4.786698 23 C 7.377698 5.257047 5.109259 14.437156 4.329298 24 C 2.455879 6.719794 8.645155 5.390270 5.504263 25 C 6.432547 1.322168 1.354795 11.766738 4.084214 26 C 3.735220 7.949736 9.789928 4.831842 6.807700 27 C 2.834202 6.440883 8.542618 4.834685 5.528710 28 C 4.871586 8.790749 10.711695 3.508937 7.897340 29 C 4.217223 7.448454 9.580809 3.511812 6.820742 30 C 5.066261 8.568824 10.617863 2.595389 7.904893 31 C 6.467866 9.696630 11.761559 1.159584 9.225310 32 H 3.327017 4.964259 5.975141 10.936047 2.141914 33 H 2.939165 2.716311 4.201160 9.322974 2.162194 34 H 3.961565 3.304006 3.917931 10.953053 2.197195 35 H 2.797820 5.326886 7.104323 9.325208 2.824428 36 H 4.063631 5.509304 6.830156 11.073296 2.769445 37 H 3.274227 6.411352 7.882281 10.187861 3.500138 38 H 3.758203 2.000672 4.091800 9.617394 1.934353 39 H 5.238289 3.568143 4.854665 11.448223 2.707749 40 H 7.574961 5.906903 5.354229 15.011441 4.726913 41 H 7.550801 5.241179 5.595868 13.920079 4.710254 42 H 6.354001 3.227590 2.150680 12.856214 3.920767 43 H 3.355135 7.340120 8.711381 7.737259 5.802992 44 H 7.158078 2.101004 2.148877 11.968069 4.924019 45 H 4.091854 8.408114 10.099906 5.634030 7.118406 46 H 2.459776 5.631608 7.800489 5.654597 4.722425 47 H 5.836045 9.770366 11.630963 3.488455 8.887038 48 H 4.849338 7.533912 9.722233 3.493272 7.132271 11 12 13 14 15 11 C 0.000000 12 C 2.550114 0.000000 13 C 2.525466 2.529391 0.000000 14 C 1.532076 3.908496 3.082038 0.000000 15 C 1.507008 2.891707 3.867162 2.493755 0.000000 16 C 3.173387 3.085577 1.393385 3.860879 4.490308 17 C 3.557324 3.645121 1.394721 3.617818 4.905933 18 C 3.671267 4.389293 5.883496 4.290915 2.217232 19 C 4.450983 4.387573 2.448582 4.881855 5.828568 20 C 4.735374 4.804643 2.437985 4.683110 6.161052 21 C 4.826540 2.529411 3.451877 6.031486 5.404134 22 C 3.915549 4.533829 6.174350 4.771403 2.436465 23 C 5.073228 5.078433 2.793444 5.202813 6.524841 24 C 4.936670 5.494977 7.011539 5.345999 3.583952 25 C 5.611846 3.472824 4.079938 6.529227 6.168832 26 C 6.159154 6.673099 8.317359 6.587448 4.723305 27 C 5.213422 5.677861 6.994122 5.422994 4.118693 28 C 7.350304 7.782799 9.412098 7.669067 5.971618 29 C 6.574393 6.945095 8.260724 6.690233 5.503654 30 C 7.530694 7.902924 9.389256 7.715778 6.299657 31 C 8.911122 9.225243 10.690033 9.029051 7.717057 32 H 1.093926 2.827881 2.628547 2.152576 2.111192 33 H 2.842771 1.091802 3.461437 4.175013 2.618547 34 H 2.742780 1.089182 2.866935 4.223845 3.052765 35 H 2.164456 4.178629 3.550019 1.090383 2.748332 36 H 2.171234 4.246954 2.712865 1.092627 3.446427 37 H 2.164407 4.705789 4.022922 1.092559 2.726990 38 H 3.222229 2.418980 2.721156 3.771222 3.750552 39 H 3.736921 3.885814 2.128247 3.605424 4.927455 40 H 5.167611 5.066113 3.424089 5.669565 6.472956 41 H 5.614133 5.714901 3.422365 5.378999 7.016313 42 H 4.981333 2.865733 3.744796 6.269316 5.554536 43 H 4.951050 5.404709 7.173427 5.815529 3.496353 44 H 6.468436 4.455859 4.878726 7.253291 7.021286 45 H 6.341745 6.894021 8.600821 6.866991 4.849370 46 H 4.562817 5.031284 6.129897 4.697460 3.712245 47 H 8.288757 8.709587 10.404992 8.629156 6.867815 48 H 7.039095 7.345184 8.495286 7.039737 6.135770 16 17 18 19 20 16 C 0.000000 17 C 2.369261 0.000000 18 C 6.623081 6.791009 0.000000 19 C 1.383647 2.782467 7.984800 0.000000 20 C 2.755039 1.390403 8.129317 2.423693 0.000000 21 C 3.490077 4.159412 6.817009 4.213981 4.792062 22 C 6.646191 7.273375 1.367416 8.000530 8.541885 23 C 2.365401 2.384808 8.629619 1.386178 1.385098 24 C 7.890246 7.762094 1.475692 9.244403 9.135056 25 C 4.664313 4.190298 7.298874 5.278161 4.851710 26 C 9.114476 9.126664 2.510846 10.480397 10.494135 27 C 8.058280 7.516833 2.482005 9.365739 8.895556 28 C 10.300844 10.112679 3.780938 11.659722 11.493350 29 C 9.375188 8.680681 3.761692 10.664629 10.048060 30 C 10.420021 9.915890 4.270354 11.745844 11.293937 31 C 11.766748 11.134412 5.706133 13.077637 12.502142 32 H 2.754696 3.834565 4.311188 3.979277 4.803571 33 H 4.136604 4.474052 3.594998 5.461196 5.726663 34 H 2.925706 4.168716 4.664513 4.208239 5.167995 35 H 4.585239 3.832484 4.099879 5.608836 4.994379 36 H 3.408329 2.989337 5.353654 4.193308 3.844984 37 H 4.580679 4.618169 4.323913 5.546700 5.574727 38 H 3.999917 2.889621 4.899629 5.050913 4.202938 39 H 3.348835 1.083062 6.579055 3.865471 2.147347 40 H 2.151804 3.864800 8.640062 1.082383 3.408758 41 H 3.838036 2.163570 8.897233 3.398393 1.083080 42 H 3.387459 4.640479 7.064195 4.038375 5.153928 43 H 7.562255 8.310323 2.211312 8.906087 9.565691 44 H 5.549430 4.730508 8.029279 6.045664 5.283224 45 H 9.255176 9.529905 2.741180 10.621422 10.869964 46 H 7.277994 6.543421 2.667910 8.543367 7.913871 47 H 11.242126 11.148940 4.656694 12.608630 12.527359 48 H 9.699302 8.750196 4.629178 10.934946 10.085444 21 22 23 24 25 21 C 0.000000 22 C 6.866470 0.000000 23 C 4.793298 8.835402 0.000000 24 C 7.815297 2.539773 9.776236 0.000000 25 C 2.088445 7.704043 5.337446 7.996423 0.000000 26 C 8.935613 3.036069 11.083932 1.399898 9.192788 27 C 7.884108 3.763571 9.709985 1.399802 7.703546 28 C 9.961908 4.416336 12.180039 2.421224 10.006421 29 C 9.027317 4.947222 10.938888 2.420749 8.652739 30 C 10.004930 5.212218 12.116640 2.794884 9.763019 31 C 11.234621 6.624230 13.387550 4.230688 10.840224 32 H 4.830832 4.224132 4.836100 5.693044 5.969357 33 H 3.243798 3.829026 6.113450 4.583301 3.882380 34 H 2.647257 4.487160 5.156875 5.918911 4.134950 35 H 6.336050 4.873481 5.751724 4.903289 6.507494 36 H 6.022148 5.793467 4.350413 6.404988 6.492553 37 H 6.910093 4.662928 5.961963 5.392054 7.550720 38 H 3.710616 5.646524 5.099661 5.567487 3.194790 39 H 4.616676 7.252288 3.371108 7.379662 4.215423 40 H 4.695660 8.505538 2.160663 9.964084 5.999782 41 H 5.604300 9.412793 2.142986 9.806469 5.336933 42 H 1.080404 6.908983 4.871594 8.182736 3.147890 43 H 7.603612 1.079778 9.804609 2.944350 8.506590 44 H 3.132254 8.545108 5.900319 8.591084 1.080248 45 H 9.151816 2.749184 11.339717 2.161312 9.633769 46 H 7.199096 4.021319 8.792752 2.144871 6.901748 47 H 10.860742 5.081714 13.177178 3.404600 10.966581 48 H 9.296935 5.885585 11.079025 3.404177 8.684236 26 27 28 29 30 26 C 0.000000 27 C 2.412849 0.000000 28 C 1.385532 2.787930 0.000000 29 C 2.786695 1.386024 2.423995 0.000000 30 C 2.408430 2.409129 1.399441 1.398924 0.000000 31 C 3.720811 3.722506 2.454312 2.455617 1.435806 32 H 6.807504 6.140020 8.075030 7.518356 8.387743 33 H 5.723106 4.788240 6.792714 6.023270 6.922935 34 H 6.983368 6.322853 8.187962 7.630565 8.474609 35 H 6.201835 4.734654 7.149087 5.914663 7.027829 36 H 7.667516 6.400658 8.731689 7.637575 8.720887 37 H 6.499028 5.639424 7.609798 6.886084 7.780987 38 H 6.924433 5.150644 7.760616 6.222289 7.457566 39 H 8.772354 6.956799 9.650706 8.028096 9.321949 40 H 11.142237 10.192949 12.370298 11.519035 12.544981 41 H 11.188174 9.440066 12.114907 10.514203 11.810456 42 H 9.235296 8.418071 10.344632 9.619746 10.520761 43 H 2.934091 4.300807 4.263840 5.302466 5.288822 44 H 9.790347 8.148284 10.496288 8.977817 10.126256 45 H 1.084578 3.401223 2.132542 3.871103 3.385772 46 H 3.390695 1.083652 3.871503 2.148517 3.395684 47 H 2.147924 3.871972 1.084067 3.405441 2.155633 48 H 3.870815 2.148111 3.405402 1.084132 2.154915 31 32 33 34 35 31 C 0.000000 32 H 9.794282 0.000000 33 H 8.235903 3.323043 0.000000 34 H 9.838170 2.599535 1.779427 0.000000 35 H 8.276635 3.058750 4.259479 4.719404 0.000000 36 H 10.007077 2.497178 4.737450 4.538389 1.776552 37 H 9.099433 2.478765 4.892917 4.857143 1.774760 38 H 8.622389 4.034586 2.556217 3.475391 3.465723 39 H 10.471654 4.284408 4.507505 4.623099 3.500729 40 H 13.903424 4.514811 6.141149 4.682351 6.489612 41 H 12.955259 5.776740 6.575388 6.169568 5.545698 42 H 11.799225 4.751206 3.639829 2.544318 6.733486 43 H 6.629811 5.160784 4.660999 5.261488 5.931756 44 H 11.107678 6.906944 4.771582 5.186475 7.116343 45 H 4.584834 6.836391 5.983146 7.038241 6.640101 46 H 4.601294 5.572244 4.243938 5.789235 3.922307 47 H 2.673396 8.952731 7.709095 9.046934 8.152733 48 H 2.675254 8.047638 6.474186 8.135455 6.155435 36 37 38 39 40 36 H 0.000000 37 H 1.773188 0.000000 38 H 3.968479 4.807020 0.000000 39 H 3.111766 4.660496 2.414485 0.000000 40 H 5.010483 6.209780 6.026199 4.947772 0.000000 41 H 4.499211 6.267752 4.753595 2.497910 4.296028 42 H 6.248824 7.040948 4.525794 5.267784 4.287518 43 H 6.833410 5.630980 6.634322 8.310473 9.343320 44 H 7.179288 8.307557 3.720035 4.593863 6.797494 45 H 7.954934 6.669050 7.479846 9.285964 11.195597 46 H 5.597955 5.072122 4.193212 5.927954 9.422740 47 H 9.704248 8.501092 8.807118 10.712438 13.282139 48 H 7.901518 7.327773 6.276767 7.992409 11.846588 41 42 43 44 45 41 H 0.000000 42 H 6.056063 0.000000 43 H 10.455764 7.578190 0.000000 44 H 5.570793 4.163215 9.350478 0.000000 45 H 11.633229 9.329141 2.299036 10.312724 0.000000 46 H 8.414836 7.801394 4.763790 7.317649 4.292638 47 H 13.168975 11.197205 4.723040 11.465981 2.457537 48 H 10.448924 9.983189 6.318733 8.886232 4.955187 46 47 48 46 H 0.000000 47 H 4.955552 0.000000 48 H 2.482231 4.299363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833210 0.0629130 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7646227502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7224473440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000017 0.000083 -0.000026 Rot= 1.000000 0.000015 0.000008 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2293 1829. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1329 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702708 A.U. after 7 cycles NFock= 7 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 0.000012952 -0.000010904 0.000025984 2 9 0.000007903 -0.000002570 0.000002389 3 9 0.000010214 0.000000963 -0.000000940 4 8 -0.000019215 0.000008506 0.000001625 5 7 0.000014038 -0.000008911 -0.000009825 6 7 -0.000003189 -0.000013859 -0.000023636 7 7 -0.000013316 -0.000018489 0.000009552 8 7 -0.000017858 0.000016175 0.000012230 9 7 0.000009782 0.000019545 -0.000013939 10 6 0.000009115 0.000012874 -0.000014279 11 6 0.000003726 -0.000026499 0.000008502 12 6 -0.000001530 0.000006174 0.000013426 13 6 0.000006268 -0.000001679 0.000028152 14 6 -0.000000460 0.000009441 0.000006871 15 6 -0.000000974 0.000016555 -0.000022998 16 6 0.000002227 0.000008529 -0.000023769 17 6 -0.000010995 -0.000002923 -0.000011839 18 6 0.000009341 -0.000001209 0.000009390 19 6 0.000001420 -0.000004019 0.000003445 20 6 0.000021378 0.000009596 -0.000004593 21 6 -0.000007879 0.000007589 -0.000001651 22 6 -0.000013432 0.000004467 -0.000005956 23 6 -0.000023165 -0.000004000 0.000009992 24 6 -0.000009054 0.000006735 0.000002107 25 6 0.000015648 0.000004501 -0.000004402 26 6 -0.000006904 -0.000013533 0.000009999 27 6 0.000001062 -0.000001833 0.000004102 28 6 0.000027946 0.000007897 -0.000002509 29 6 -0.000008970 0.000009005 -0.000014850 30 6 -0.000007176 0.000009050 -0.000000917 31 6 -0.000008544 -0.000033354 0.000026170 32 1 -0.000007775 0.000006337 -0.000006541 33 1 -0.000003297 -0.000000512 0.000003110 34 1 0.000002842 -0.000006297 0.000003025 35 1 0.000000405 0.000000164 -0.000004614 36 1 0.000001532 0.000001360 -0.000000098 37 1 0.000000778 0.000001288 -0.000001095 38 1 0.000004593 -0.000004286 0.000000504 39 1 -0.000002160 0.000001136 -0.000002699 40 1 -0.000000850 -0.000000549 -0.000000068 41 1 -0.000000565 0.000002013 -0.000001116 42 1 0.000007105 -0.000012015 -0.000004826 43 1 -0.000000954 -0.000002349 -0.000000608 44 1 0.000000531 0.000000176 0.000004168 45 1 0.000000660 0.000000197 -0.000009185 46 1 0.000000548 0.000000768 0.000000569 47 1 -0.000003414 -0.000000822 -0.000002082 48 1 -0.000000340 -0.000000428 0.000003722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033354 RMS 0.000010323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027201 RMS 0.000005684 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= -7.82D-08 DEPred=-9.15D-08 R= 8.55D-01 Trust test= 8.55D-01 RLast= 4.54D-03 DXMaxT set to 2.03D-01 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00207 0.00343 0.00494 0.00666 0.00744 Eigenvalues --- 0.01003 0.01103 0.01256 0.01507 0.01609 Eigenvalues --- 0.01620 0.01722 0.01794 0.01811 0.01971 Eigenvalues --- 0.02074 0.02092 0.02118 0.02156 0.02160 Eigenvalues --- 0.02182 0.02190 0.02194 0.02204 0.02215 Eigenvalues --- 0.02218 0.02219 0.02248 0.02255 0.02278 Eigenvalues --- 0.02285 0.02294 0.02417 0.02500 0.02537 Eigenvalues --- 0.02553 0.02815 0.03682 0.03859 0.04879 Eigenvalues --- 0.05050 0.05450 0.05628 0.05689 0.05876 Eigenvalues --- 0.06341 0.07278 0.07874 0.09279 0.12752 Eigenvalues --- 0.14863 0.15917 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16036 0.16083 0.16131 0.16374 0.16935 Eigenvalues --- 0.17382 0.18807 0.20375 0.21945 0.22338 Eigenvalues --- 0.22705 0.23208 0.23495 0.23703 0.24112 Eigenvalues --- 0.24267 0.24589 0.24901 0.24941 0.24999 Eigenvalues --- 0.25003 0.25038 0.25221 0.25631 0.26736 Eigenvalues --- 0.27277 0.28534 0.29065 0.29929 0.30101 Eigenvalues --- 0.31204 0.32487 0.33029 0.33888 0.34507 Eigenvalues --- 0.34541 0.34603 0.34652 0.34853 0.35197 Eigenvalues --- 0.35410 0.35459 0.35491 0.35533 0.35622 Eigenvalues --- 0.35677 0.35732 0.35946 0.36034 0.36172 Eigenvalues --- 0.36347 0.39925 0.40207 0.41970 0.42534 Eigenvalues --- 0.43114 0.43851 0.45222 0.45942 0.46502 Eigenvalues --- 0.46765 0.47265 0.47600 0.47714 0.47986 Eigenvalues --- 0.48152 0.48255 0.49609 0.50067 0.52410 Eigenvalues --- 0.53243 0.53534 0.54971 0.56294 0.60331 Eigenvalues --- 0.61953 0.65359 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.01667957D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91564 0.53040 -0.25919 -0.12369 -0.03102 RFO-DIIS coefs: -0.02541 -0.00355 0.00452 -0.00770 Iteration 1 RMS(Cart)= 0.00051401 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30104 0.00002 -0.00008 0.00010 0.00002 3.30106 R2 3.24448 -0.00001 0.00003 -0.00004 -0.00000 3.24448 R3 2.55836 0.00001 -0.00002 0.00001 -0.00001 2.55836 R4 2.53105 -0.00001 0.00001 -0.00003 -0.00002 2.53103 R5 2.65478 -0.00001 0.00003 -0.00004 -0.00000 2.65478 R6 1.83741 -0.00001 0.00001 -0.00001 0.00000 1.83742 R7 2.55681 -0.00002 0.00003 -0.00005 -0.00002 2.55679 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73746 R9 2.53555 0.00001 -0.00002 0.00003 0.00001 2.53555 R10 2.44878 0.00000 0.00001 0.00000 0.00001 2.44879 R11 2.60525 0.00001 -0.00003 0.00003 0.00000 2.60525 R12 2.49853 0.00000 -0.00000 0.00001 0.00001 2.49854 R13 2.49771 0.00001 0.00001 -0.00000 0.00001 2.49772 R14 2.56019 0.00001 -0.00003 0.00003 0.00000 2.56019 R15 2.19130 0.00002 -0.00001 0.00002 0.00001 2.19130 R16 2.94571 0.00001 0.00001 -0.00001 0.00000 2.94571 R17 2.92693 0.00000 -0.00003 0.00004 0.00001 2.92694 R18 2.90255 -0.00001 0.00000 -0.00001 -0.00000 2.90254 R19 2.89520 -0.00001 0.00002 -0.00002 0.00000 2.89520 R20 2.84783 -0.00000 0.00003 -0.00002 0.00000 2.84784 R21 2.06722 -0.00000 0.00001 -0.00001 -0.00000 2.06722 R22 2.06321 -0.00000 0.00000 -0.00001 -0.00000 2.06320 R23 2.05826 0.00000 -0.00001 0.00001 0.00000 2.05826 R24 2.63312 -0.00002 0.00003 -0.00004 -0.00001 2.63311 R25 2.63564 0.00001 -0.00003 0.00004 0.00001 2.63565 R26 2.06053 0.00000 -0.00001 0.00002 0.00000 2.06053 R27 2.06477 -0.00000 0.00001 -0.00001 -0.00001 2.06476 R28 2.06464 -0.00000 0.00000 -0.00001 -0.00000 2.06463 R29 2.61471 0.00000 -0.00001 -0.00001 -0.00001 2.61470 R30 2.62748 -0.00001 0.00002 -0.00003 -0.00001 2.62747 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58404 -0.00000 0.00000 -0.00000 0.00000 2.58404 R33 2.78865 -0.00001 0.00000 -0.00001 -0.00000 2.78865 R34 2.61950 0.00000 0.00000 0.00001 0.00002 2.61951 R35 2.04541 0.00000 -0.00000 0.00001 0.00001 2.04541 R36 2.61746 0.00002 -0.00003 0.00004 0.00001 2.61747 R37 2.04672 0.00000 -0.00000 0.00001 0.00001 2.04673 R38 2.04167 -0.00000 0.00001 -0.00002 -0.00001 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00001 -0.00001 0.00003 0.00001 2.64544 R41 2.64524 -0.00000 -0.00001 0.00002 0.00002 2.64526 R42 2.04137 -0.00000 0.00001 -0.00001 -0.00000 2.04137 R43 2.61828 0.00001 -0.00002 0.00002 0.00000 2.61828 R44 2.04956 -0.00001 0.00002 -0.00003 -0.00001 2.04955 R45 2.61921 -0.00000 0.00001 -0.00002 -0.00001 2.61919 R46 2.04780 -0.00000 0.00001 -0.00001 -0.00000 2.04780 R47 2.64456 -0.00000 0.00000 0.00001 0.00001 2.64457 R48 2.04859 -0.00000 0.00001 -0.00001 -0.00000 2.04859 R49 2.64358 0.00001 -0.00001 0.00003 0.00002 2.64360 R50 2.04871 -0.00000 0.00001 -0.00001 0.00000 2.04871 R51 2.71328 -0.00001 0.00002 -0.00004 -0.00002 2.71326 A1 1.56032 -0.00001 0.00003 -0.00003 -0.00001 1.56031 A2 1.87670 0.00001 -0.00005 0.00000 -0.00005 1.87665 A3 2.09661 -0.00000 0.00002 0.00002 0.00004 2.09665 A4 1.91009 -0.00000 0.00001 -0.00002 -0.00001 1.91009 A5 2.26908 0.00001 -0.00002 0.00003 0.00000 2.26908 A6 1.95411 -0.00001 0.00002 -0.00005 -0.00003 1.95408 A7 1.79090 0.00001 0.00003 -0.00003 0.00000 1.79090 A8 1.79011 -0.00001 0.00009 -0.00012 -0.00003 1.79008 A9 1.87514 0.00001 0.00003 -0.00000 0.00003 1.87517 A10 1.90153 0.00000 -0.00011 0.00014 0.00003 1.90156 A11 1.93015 -0.00000 -0.00002 0.00004 0.00002 1.93016 A12 1.92487 -0.00000 0.00007 -0.00010 -0.00003 1.92484 A13 1.90903 -0.00000 0.00001 -0.00006 -0.00005 1.90898 A14 1.92262 0.00000 0.00002 -0.00002 0.00001 1.92263 A15 1.94327 0.00001 0.00001 0.00002 0.00002 1.94329 A16 1.95857 -0.00000 0.00008 -0.00008 -0.00000 1.95857 A17 1.85653 -0.00001 0.00005 -0.00011 -0.00006 1.85647 A18 1.92474 -0.00000 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1.98573 A37 2.11460 -0.00000 0.00001 -0.00001 0.00000 2.11461 A38 2.18285 -0.00000 0.00000 -0.00002 -0.00002 2.18283 A39 2.08228 -0.00001 0.00003 -0.00005 -0.00002 2.08226 A40 2.04188 0.00000 0.00001 0.00001 0.00001 2.04189 A41 2.15901 0.00001 -0.00004 0.00004 0.00000 2.15901 A42 2.13236 -0.00000 0.00001 -0.00001 -0.00000 2.13236 A43 2.05680 0.00000 -0.00002 0.00003 0.00000 2.05681 A44 2.09400 -0.00000 0.00001 -0.00002 -0.00000 2.09399 A45 2.00307 0.00001 0.00001 0.00002 0.00002 2.00310 A46 2.07144 -0.00000 0.00002 -0.00001 0.00001 2.07146 A47 2.20858 -0.00000 -0.00003 -0.00001 -0.00004 2.20854 A48 2.04721 -0.00000 0.00002 -0.00002 -0.00000 2.04721 A49 2.11245 0.00000 -0.00000 0.00001 0.00001 2.11246 A50 2.12352 0.00000 -0.00002 0.00001 -0.00001 2.12351 A51 2.06754 0.00000 -0.00001 0.00001 -0.00000 2.06754 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09465 -0.00000 0.00001 -0.00001 0.00000 2.09465 A54 1.92901 0.00001 -0.00006 0.00008 0.00002 1.92903 A55 2.14093 -0.00002 0.00009 -0.00012 -0.00003 2.14090 A56 2.21324 0.00001 -0.00003 0.00004 0.00001 2.21325 A57 1.92152 0.00001 -0.00004 0.00004 -0.00000 1.92152 A58 2.11194 -0.00000 0.00005 -0.00003 0.00003 2.11197 A59 2.24963 -0.00000 -0.00001 -0.00001 -0.00002 2.24961 A60 2.06886 0.00001 -0.00002 0.00002 0.00000 2.06886 A61 2.08520 -0.00000 0.00001 -0.00001 0.00000 2.08520 A62 2.12912 -0.00000 0.00001 -0.00001 -0.00000 2.12912 A63 2.12290 0.00001 -0.00002 0.00000 -0.00002 2.12288 A64 2.08257 -0.00001 0.00002 -0.00002 -0.00000 2.08257 A65 2.07771 0.00000 0.00001 0.00002 0.00002 2.07773 A66 2.00450 0.00000 -0.00007 0.00009 0.00001 2.00452 A67 2.12329 -0.00000 0.00003 -0.00005 -0.00002 2.12328 A68 2.15537 -0.00000 0.00004 -0.00004 0.00000 2.15538 A69 2.10734 -0.00000 -0.00000 -0.00001 -0.00001 2.10732 A70 2.10085 0.00000 -0.00003 0.00001 -0.00001 2.10084 A71 2.07491 0.00000 0.00003 -0.00001 0.00002 2.07494 A72 2.10615 0.00000 -0.00002 0.00001 -0.00001 2.10614 A73 2.07540 -0.00000 0.00000 0.00001 0.00001 2.07541 A74 2.10164 -0.00000 0.00002 -0.00002 0.00000 2.10164 A75 2.08947 -0.00001 0.00002 -0.00004 -0.00002 2.08945 A76 2.10081 0.00000 0.00001 0.00000 0.00001 2.10082 A77 2.09288 0.00000 -0.00002 0.00003 0.00001 2.09290 A78 2.09050 -0.00001 0.00002 -0.00004 -0.00002 2.09048 A79 2.10030 0.00000 -0.00001 0.00001 0.00000 2.10030 A80 2.09238 0.00000 -0.00002 0.00003 0.00001 2.09240 A81 2.09517 0.00001 -0.00002 0.00006 0.00003 2.09520 A82 2.09277 -0.00001 0.00001 -0.00004 -0.00003 2.09274 A83 2.09524 0.00000 0.00002 -0.00002 -0.00000 2.09524 A84 3.14027 0.00003 0.00010 0.00072 0.00082 3.14109 A85 3.14109 -0.00002 -0.00014 -0.00034 -0.00048 3.14061 D1 0.00677 0.00000 0.00007 0.00002 0.00009 0.00686 D2 -3.13938 0.00000 -0.00003 0.00004 0.00001 -3.13938 D3 -0.00578 -0.00000 -0.00006 -0.00002 -0.00008 -0.00586 D4 3.12263 -0.00000 -0.00008 -0.00003 -0.00011 3.12252 D5 -2.83022 -0.00000 -0.00062 0.00019 -0.00043 -2.83065 D6 -0.74493 0.00000 -0.00058 0.00015 -0.00043 -0.74536 D7 1.37062 0.00000 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0.00004 0.00001 3.13403 D26 0.01541 0.00000 0.00009 -0.00011 -0.00001 0.01540 D27 -3.13111 0.00000 -0.00002 0.00004 0.00002 -3.13109 D28 -0.00838 0.00000 -0.00001 0.00005 0.00004 -0.00834 D29 3.13908 -0.00000 -0.00006 0.00003 -0.00003 3.13905 D30 -0.90474 0.00000 -0.00020 0.00007 -0.00014 -0.90488 D31 1.26230 0.00000 -0.00015 -0.00000 -0.00015 1.26216 D32 -2.97453 0.00000 -0.00017 0.00003 -0.00014 -2.97467 D33 -2.97506 -0.00000 -0.00013 -0.00004 -0.00017 -2.97522 D34 -0.80801 -0.00001 -0.00007 -0.00011 -0.00018 -0.80819 D35 1.23835 -0.00000 -0.00010 -0.00008 -0.00017 1.23817 D36 1.19107 0.00000 -0.00021 0.00008 -0.00013 1.19095 D37 -2.92506 -0.00000 -0.00015 0.00001 -0.00013 -2.92520 D38 -0.87871 0.00000 -0.00018 0.00004 -0.00013 -0.87884 D39 1.23674 -0.00001 -0.00000 0.00001 0.00001 1.23675 D40 -0.84712 -0.00000 -0.00000 -0.00003 -0.00003 -0.84714 D41 -2.95337 -0.00000 -0.00005 0.00003 -0.00002 -2.95339 D42 -2.99234 0.00000 0.00001 0.00004 0.00005 -2.99229 D43 1.20699 0.00001 0.00001 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-0.00001 1.05897 D62 -1.03086 -0.00000 0.00020 -0.00020 0.00001 -1.03085 D63 1.92910 -0.00000 0.00021 -0.00015 0.00005 1.92915 D64 -1.21759 -0.00000 0.00009 -0.00013 -0.00004 -1.21763 D65 -2.17678 0.00000 0.00027 -0.00020 0.00007 -2.17671 D66 0.95972 -0.00000 0.00016 -0.00018 -0.00002 0.95970 D67 -0.10585 0.00000 0.00016 -0.00005 0.00011 -0.10575 D68 3.03065 0.00000 0.00004 -0.00003 0.00001 3.03066 D69 -0.00154 -0.00000 -0.00005 0.00004 -0.00001 -0.00155 D70 3.13340 0.00000 -0.00002 0.00007 0.00006 3.13345 D71 -3.13974 -0.00000 -0.00007 -0.00000 -0.00007 -3.13981 D72 -0.00481 0.00000 -0.00004 0.00003 -0.00001 -0.00481 D73 -3.13559 -0.00000 -0.00003 0.00000 -0.00003 -3.13562 D74 0.01403 -0.00000 -0.00003 -0.00002 -0.00004 0.01399 D75 0.00270 0.00000 -0.00001 0.00004 0.00003 0.00273 D76 -3.13086 0.00000 -0.00000 0.00002 0.00002 -3.13084 D77 3.13821 0.00000 0.00008 -0.00003 0.00005 3.13826 D78 -0.00160 0.00000 0.00006 -0.00001 0.00005 -0.00155 D79 0.00314 -0.00000 0.00005 -0.00007 -0.00002 0.00312 D80 -3.13668 -0.00000 0.00003 -0.00004 -0.00001 -3.13669 D81 0.00087 -0.00000 0.00005 -0.00008 -0.00003 0.00084 D82 -3.14115 -0.00000 -0.00000 0.00001 0.00000 -3.14115 D83 3.13427 -0.00000 0.00004 -0.00006 -0.00002 3.13425 D84 -0.00776 0.00000 -0.00001 0.00003 0.00002 -0.00774 D85 0.00401 0.00000 0.00004 0.00001 0.00005 0.00407 D86 -3.12306 -0.00000 0.00006 0.00003 0.00009 -3.12297 D87 3.13076 0.00000 0.00006 -0.00009 -0.00003 3.13073 D88 0.00369 -0.00000 0.00008 -0.00007 0.00000 0.00370 D89 -2.93562 0.00001 0.00057 0.00027 0.00084 -2.93478 D90 0.20786 0.00000 0.00062 0.00018 0.00080 0.20867 D91 0.22133 0.00001 0.00056 0.00038 0.00093 0.22227 D92 -2.91837 0.00000 0.00061 0.00029 0.00089 -2.91747 D93 3.14148 -0.00000 0.00003 -0.00005 -0.00002 3.14146 D94 0.00079 0.00000 -0.00001 0.00003 0.00002 0.00081 D95 -0.00190 -0.00000 0.00005 -0.00007 -0.00002 -0.00192 D96 3.14060 0.00000 0.00001 0.00000 0.00002 3.14061 D97 3.13979 0.00000 -0.00008 0.00012 0.00004 3.13984 D98 -0.00271 0.00000 -0.00004 0.00004 0.00001 -0.00271 D99 -0.00137 0.00000 -0.00003 0.00004 0.00001 -0.00137 D100 3.13931 -0.00000 0.00001 -0.00004 -0.00003 3.13928 D101 -3.12987 -0.00000 0.00006 -0.00003 0.00002 -3.12985 D102 0.02585 0.00000 0.00009 -0.00002 0.00007 0.02592 D103 0.00983 0.00000 0.00000 0.00006 0.00006 0.00990 D104 -3.11763 0.00000 0.00004 0.00007 0.00011 -3.11752 D105 3.13168 0.00000 -0.00005 0.00004 -0.00002 3.13166 D106 -0.00855 0.00000 -0.00008 0.00006 -0.00002 -0.00857 D107 -0.00808 -0.00000 -0.00000 -0.00005 -0.00005 -0.00813 D108 3.13488 -0.00000 -0.00003 -0.00003 -0.00005 3.13483 D109 -0.00486 -0.00000 0.00000 -0.00004 -0.00004 -0.00490 D110 -3.13974 0.00000 0.00000 0.00000 0.00001 -3.13973 D111 3.12281 -0.00000 -0.00003 -0.00004 -0.00008 3.12273 D112 -0.01207 -0.00000 -0.00003 -0.00000 -0.00003 -0.01211 D113 0.00138 0.00000 -0.00000 0.00002 0.00002 0.00140 D114 -3.13864 -0.00000 0.00001 -0.00000 0.00001 -3.13863 D115 3.14159 0.00000 0.00002 -0.00000 0.00002 -3.14158 D116 0.00157 -0.00000 0.00003 -0.00003 0.00001 0.00158 D117 -0.00198 0.00000 -0.00001 0.00001 0.00000 -0.00198 D118 -3.14047 0.00000 -0.00001 0.00004 0.00003 -3.14043 D119 3.13293 -0.00000 -0.00001 -0.00003 -0.00004 3.13289 D120 -0.00556 0.00000 -0.00001 0.00000 -0.00001 -0.00557 D121 0.00371 -0.00000 0.00001 0.00000 0.00001 0.00372 D122 -3.14099 -0.00000 0.00001 -0.00004 -0.00002 -3.14102 D123 -3.13945 0.00000 -0.00001 0.00003 0.00002 -3.13943 D124 -0.00097 -0.00000 -0.00000 -0.00001 -0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003019 0.000006 NO RMS Displacement 0.000514 0.000004 NO Predicted change in Energy=-4.400137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751606 -1.718604 2.594494 2 9 0 -3.548793 -0.959857 1.777041 3 9 0 -6.994221 -0.946216 -1.385116 4 8 0 -0.814578 0.224450 -1.276586 5 7 0 -2.100820 2.015127 0.698891 6 7 0 1.550618 -1.061287 0.252425 7 7 0 -1.835863 2.723341 -0.423084 8 7 0 -3.641244 3.568719 0.632899 9 7 0 8.614951 1.016449 -1.665674 10 6 0 -1.510201 -0.227785 -0.142922 11 6 0 -0.881181 -1.590386 0.278413 12 6 0 -1.349705 0.812070 0.993714 13 6 0 -2.997536 -0.431796 -0.467559 14 6 0 -0.814217 -2.562832 -0.903586 15 6 0 0.483994 -1.421734 0.893990 16 6 0 -3.942699 -0.783898 0.493797 17 6 0 -3.470299 -0.264067 -1.768952 18 6 0 2.651127 -0.991580 1.079868 19 6 0 -5.287097 -0.962262 0.219493 20 6 0 -4.810662 -0.433681 -2.097390 21 6 0 -3.184248 2.525621 1.303781 22 6 0 2.406430 -1.310977 2.386748 23 6 0 -5.698041 -0.779678 -1.091727 24 6 0 3.944777 -0.575616 0.504447 25 6 0 -2.786232 3.642513 -0.415423 26 6 0 5.143035 -0.714982 1.214719 27 6 0 3.977545 -0.025705 -0.782408 28 6 0 6.345720 -0.305459 0.661958 29 6 0 5.175541 0.385235 -1.345416 30 6 0 6.365683 0.248588 -0.622989 31 6 0 7.609913 0.673007 -1.200282 32 1 0 -1.538204 -2.008861 1.046442 33 1 0 -0.293058 1.071669 1.083905 34 1 0 -1.708494 0.423864 1.946019 35 1 0 -0.148001 -2.172065 -1.673259 36 1 0 -1.807153 -2.709736 -1.335236 37 1 0 -0.435331 -3.531433 -0.569018 38 1 0 -0.996409 1.174855 -1.371830 39 1 0 -2.754054 -0.000195 -2.537320 40 1 0 -5.985226 -1.231767 1.001505 41 1 0 -5.166303 -0.301132 -3.111796 42 1 0 -3.591775 2.113149 2.215401 43 1 0 3.089950 -1.316981 3.222622 44 1 0 -2.857209 4.391059 -1.191033 45 1 0 5.145427 -1.158798 2.204325 46 1 0 3.049538 0.075325 -1.332763 47 1 0 7.270307 -0.417803 1.216681 48 1 0 5.194287 0.812948 -2.341436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442675 0.000000 3 F 8.742523 4.676579 0.000000 4 O 4.605828 4.266516 6.290486 0.000000 5 N 5.066596 3.479880 6.087529 2.960313 0.000000 6 N 2.560424 5.323414 8.701095 3.095989 4.795482 7 N 5.960843 4.619593 6.403109 2.831245 1.352996 8 N 7.148481 4.671789 5.974903 4.777062 2.188816 9 N 9.352099 12.795107 15.734580 9.470727 11.018905 10 C 3.851202 2.894486 5.668656 1.404850 2.467414 11 C 2.836665 3.124038 6.368009 2.390834 3.829366 12 C 3.658185 2.930754 6.372672 2.405394 1.448599 13 C 5.008803 2.370857 4.132799 2.418778 2.855194 14 C 3.924422 4.151288 6.406072 2.812129 5.018066 15 C 1.746843 4.154092 7.832250 3.017882 4.304804 16 C 5.227151 1.353824 3.587261 3.733117 3.356951 17 C 6.243382 3.614464 3.609803 2.744800 3.627733 18 C 2.535910 6.239076 9.955447 4.363796 5.636171 19 C 6.532887 2.334022 2.342925 4.863123 4.387144 20 C 7.389426 4.108575 2.353286 4.132256 4.599901 21 C 5.930458 3.536302 5.813752 4.191541 1.341758 22 C 1.716904 5.996641 10.135691 5.113946 5.850395 23 C 7.487840 3.589089 1.339363 4.989053 4.894614 24 C 3.983850 7.610568 11.107181 5.144283 6.580197 25 C 7.093481 5.154630 6.301103 4.038833 2.088030 26 C 4.711230 8.713441 12.414733 6.525511 7.758415 27 C 4.967500 8.004323 11.026797 4.824027 6.580711 28 C 6.084881 9.978629 13.511295 7.436977 8.759595 29 C 6.286512 9.363388 12.242444 5.992672 7.731828 30 C 6.763128 10.272162 13.434858 7.209987 8.749268 31 C 8.194908 11.663937 14.694787 8.436770 9.985313 32 H 2.779198 2.382573 6.067109 3.302691 4.077966 33 H 3.340483 3.899660 7.421152 2.561578 2.075175 34 H 3.326076 2.308667 6.396287 3.350229 2.059458 35 H 4.385047 4.993937 6.961067 2.518920 5.193570 36 H 4.792950 3.972613 5.478883 3.098078 5.152498 37 H 3.834446 4.670187 7.097070 3.840721 5.928387 38 H 5.211467 4.581163 6.361828 0.972319 2.492722 39 H 6.448108 4.490688 4.494613 2.324109 3.867984 40 H 6.939707 2.571302 2.606831 5.834884 5.071736 41 H 8.342218 5.191433 2.595927 4.752024 5.411430 42 H 5.804395 3.104412 5.822377 4.844995 2.128934 43 H 2.454323 6.803687 11.093206 6.153391 6.664552 44 H 8.042496 6.157927 6.755667 4.641152 3.128736 45 H 4.446491 8.706987 12.660977 7.039303 8.052840 46 H 4.891014 7.367527 10.095711 3.867401 5.866569 47 H 6.788513 10.847154 14.509490 8.484941 9.695631 48 H 7.107009 9.825790 12.351879 6.130799 7.994210 6 7 8 9 10 6 N 0.000000 7 N 5.123278 0.000000 8 N 6.966861 2.255919 0.000000 9 N 7.609264 10.661943 12.728388 0.000000 10 C 3.196817 2.982230 4.422295 10.314340 0.000000 11 C 2.488829 4.473451 5.861739 10.037509 1.558804 12 C 3.531409 2.428297 3.602840 10.315449 1.548870 13 C 4.647617 3.362492 4.198749 11.763620 1.535961 14 C 3.030421 5.405393 6.924507 10.114408 2.552537 15 C 1.295845 4.929308 6.479999 8.866176 2.545096 16 C 5.505610 4.192870 4.365260 12.868533 2.575212 17 C 5.470936 3.661605 4.526407 12.153340 2.547013 18 C 1.378637 6.016027 7.783961 6.865667 4.404004 19 C 6.838511 5.089951 4.838339 14.168137 3.864679 20 C 6.810389 4.649679 4.984097 13.510601 3.841273 21 C 6.032430 2.199841 1.321735 12.260358 3.532227 22 C 2.313026 6.493683 7.966290 7.770764 4.786703 23 C 7.377608 5.256867 5.110118 14.436663 4.329298 24 C 2.455889 6.720062 8.645215 5.390234 5.504258 25 C 6.432730 1.322171 1.354795 11.766322 4.084326 26 C 3.735157 7.950439 9.790413 4.832051 6.807797 27 C 2.834305 6.440658 8.542186 4.834437 5.528575 28 C 4.871549 8.791430 10.712122 3.509234 7.897427 29 C 4.217297 7.448303 9.580397 3.511487 6.820626 30 C 5.066258 8.569114 10.617868 2.595383 7.904868 31 C 6.467858 9.696937 11.761558 1.159588 9.225287 32 H 3.327038 4.964056 5.975215 10.935933 2.141869 33 H 2.939388 2.716484 4.201074 9.322868 2.162203 34 H 3.961785 3.304008 3.917898 10.953036 2.197189 35 H 2.797748 5.326990 7.104768 9.325021 2.824490 36 H 4.063580 5.509190 6.830552 11.073116 2.769453 37 H 3.274200 6.411318 7.882554 10.187910 3.500142 38 H 3.758442 2.000652 4.092026 9.617156 1.934321 39 H 5.238206 3.568013 4.855363 11.447603 2.707787 40 H 7.574901 5.906738 5.354884 15.011113 4.726896 41 H 7.550685 5.241034 5.596811 13.919420 4.710273 42 H 6.354095 3.227564 2.150685 12.855725 3.921047 43 H 3.355144 7.340233 8.711241 7.737310 5.802984 44 H 7.158253 2.100994 2.148879 11.967612 4.924093 45 H 4.091708 8.409084 10.100713 5.634375 7.118549 46 H 2.459973 5.630865 7.799628 5.654235 4.722162 47 H 5.835983 9.771281 11.631643 3.489000 8.887178 48 H 4.849453 7.533437 9.721500 3.492708 7.132093 11 12 13 14 15 11 C 0.000000 12 C 2.550091 0.000000 13 C 2.525424 2.529401 0.000000 14 C 1.532076 3.908511 3.081934 0.000000 15 C 1.507011 2.891761 3.867150 2.493740 0.000000 16 C 3.173280 3.085555 1.393382 3.860658 4.490279 17 C 3.557296 3.645177 1.394726 3.617727 4.905903 18 C 3.671253 4.389446 5.883475 4.290866 2.217216 19 C 4.450855 4.387565 2.448576 4.881576 5.828512 20 C 4.735317 4.804689 2.437986 4.682950 6.161005 21 C 4.826698 2.529416 3.452365 6.031739 5.404215 22 C 3.915550 4.533918 6.174372 4.771374 2.436463 23 C 5.073132 5.078459 2.793445 5.202573 6.524788 24 C 4.936671 5.495143 7.011505 5.345991 3.583948 25 C 5.611939 3.472849 4.080117 6.529429 6.168917 26 C 6.159073 6.673560 8.317401 6.587156 4.723244 27 C 5.213520 5.677682 6.993983 5.423347 4.118751 28 C 7.350254 7.783219 9.412130 7.668856 5.971577 29 C 6.574480 6.944966 8.260591 6.690555 5.503698 30 C 7.530696 7.903066 9.389193 7.715814 6.299640 31 C 8.911126 9.225384 10.689970 9.029101 7.717036 32 H 1.093924 2.827713 2.628495 2.152591 2.111219 33 H 2.842753 1.091801 3.461452 4.175084 2.618576 34 H 2.742728 1.089182 2.866904 4.223781 3.052867 35 H 2.164469 4.178744 3.549944 1.090385 2.748306 36 H 2.171228 4.246926 2.712727 1.092622 3.446412 37 H 2.164390 4.705766 4.022803 1.092556 2.726973 38 H 3.222288 2.419138 2.720945 3.771306 3.750708 39 H 3.736939 3.885894 2.128256 3.605435 4.927436 40 H 5.167470 5.066101 3.424090 5.669254 6.472902 41 H 5.614085 5.714967 3.422369 5.378859 7.016261 42 H 4.981507 2.865694 3.745415 6.269585 5.554585 43 H 4.951061 5.404760 7.173457 5.815519 3.496356 44 H 6.468512 4.455878 4.878836 7.253485 7.021362 45 H 6.341562 6.894682 8.600892 6.866425 4.849234 46 H 4.563007 5.030768 6.129670 4.698156 3.712362 47 H 8.288670 8.710161 10.405069 8.628801 6.867754 48 H 7.039242 7.344866 8.495103 7.040272 6.135849 16 17 18 19 20 16 C 0.000000 17 C 2.369265 0.000000 18 C 6.623077 6.790943 0.000000 19 C 1.383641 2.782471 7.984767 0.000000 20 C 2.755042 1.390400 8.129238 2.423703 0.000000 21 C 3.490593 4.160033 6.817070 4.214616 4.792771 22 C 6.646240 7.273362 1.367416 8.000559 8.541870 23 C 2.365402 2.384810 8.629561 1.386186 1.385104 24 C 7.890233 7.762008 1.475692 9.244360 9.134955 25 C 4.664462 4.190627 7.299012 5.278389 4.852080 26 C 9.114552 9.126618 2.510836 10.480424 10.494059 27 C 8.058153 7.516680 2.482009 9.365604 8.895404 28 C 10.300910 10.112629 3.780929 11.659742 11.493271 29 C 9.375067 8.680526 3.761687 10.664496 10.047902 30 C 10.419979 9.915775 4.270323 11.745774 11.293804 31 C 11.766704 11.134299 5.706093 13.077566 12.502009 32 H 2.754551 3.834546 4.311203 3.979122 4.803525 33 H 4.136573 4.474131 3.595169 5.461182 5.726732 34 H 2.925630 4.168718 4.664761 4.208163 5.167976 35 H 4.585071 3.832399 4.099801 5.608604 4.994224 36 H 3.408045 2.989224 5.353601 4.192953 3.844784 37 H 4.580410 4.618068 4.323876 5.546352 5.574541 38 H 3.999737 2.889349 4.899876 5.050701 4.202660 39 H 3.348841 1.083063 6.578972 3.865475 2.147343 40 H 2.151806 3.864807 8.640048 1.082386 3.408767 41 H 3.838041 2.163569 8.897132 3.398407 1.083083 42 H 3.388207 4.641226 7.064177 4.039297 5.154822 43 H 7.562329 8.310314 2.211300 8.906151 9.565689 44 H 5.549515 4.730758 8.029418 6.045824 5.283520 45 H 9.255296 9.529859 2.741149 10.621476 10.869878 46 H 7.277772 6.543220 2.667921 8.543159 7.913689 47 H 11.242245 11.148913 4.656690 12.608695 12.527295 48 H 9.699122 8.750015 4.629179 10.934767 10.085269 21 22 23 24 25 21 C 0.000000 22 C 6.866438 0.000000 23 C 4.794019 8.835412 0.000000 24 C 7.815344 2.539749 9.776162 0.000000 25 C 2.088426 7.704086 5.337770 7.996578 0.000000 26 C 8.936055 3.036095 11.083899 1.399904 9.193389 27 C 7.883700 3.763492 9.709847 1.399811 7.703193 28 C 9.962290 4.416330 12.180002 2.421222 10.006986 29 C 9.026936 4.947137 10.938746 2.420746 8.652432 30 C 10.004923 5.212144 12.116537 2.794854 9.763163 31 C 11.234608 6.624139 13.387446 4.230648 10.840379 32 H 4.830860 4.224168 4.836000 5.693069 5.969309 33 H 3.243656 3.829051 6.113485 4.583510 3.882414 34 H 2.647207 4.487372 5.156830 5.919169 4.134927 35 H 6.336389 4.873422 5.751510 4.903253 6.507821 36 H 6.022438 5.793442 4.350106 6.404967 6.492743 37 H 6.910270 4.662894 5.961669 5.392081 7.550883 38 H 3.710809 5.646731 5.099412 5.567754 3.194920 39 H 4.617237 7.252254 3.371111 7.379553 4.215780 40 H 4.696255 8.505590 2.160666 9.964064 5.999987 41 H 5.605033 9.412759 2.142995 9.806341 5.337368 42 H 1.080399 6.908867 4.872566 8.182691 3.147870 43 H 7.603493 1.079779 9.804646 2.944287 8.506554 44 H 3.132237 8.545152 5.900569 8.591247 1.080246 45 H 9.152563 2.749281 11.339686 2.161307 9.634671 46 H 7.198291 4.021216 8.792568 2.144882 6.900909 47 H 10.861355 5.081743 13.177167 3.404604 10.967402 48 H 9.296273 5.885484 11.078855 3.404179 8.683585 26 27 28 29 30 26 C 0.000000 27 C 2.412879 0.000000 28 C 1.385533 2.787957 0.000000 29 C 2.786724 1.386017 2.424032 0.000000 30 C 2.408423 2.409118 1.399448 1.398932 0.000000 31 C 3.720783 3.722488 2.454286 2.455615 1.435795 32 H 6.807452 6.140121 8.075002 7.518448 8.387759 33 H 5.723665 4.788048 6.793224 6.023153 6.923133 34 H 6.983926 6.322773 8.188472 7.630529 8.474836 35 H 6.201498 4.735041 7.148836 5.915012 7.027852 36 H 7.667231 6.400967 8.731475 7.637864 8.720907 37 H 6.498638 5.639960 7.609524 6.886579 7.781084 38 H 6.924919 5.150630 7.761087 6.222312 7.457823 39 H 8.772271 6.956637 9.650619 8.027931 9.321811 40 H 11.142295 10.192828 12.370350 11.518917 12.544934 41 H 11.188049 9.439908 12.114780 10.514035 11.810294 42 H 9.235615 8.417610 10.344885 9.619300 10.520646 43 H 2.934150 4.300637 4.263826 5.302283 5.288682 44 H 9.790976 8.147923 10.496893 8.977502 10.126424 45 H 1.084573 3.401238 2.132553 3.871125 3.385774 46 H 3.390720 1.083649 3.871527 2.148510 3.395676 47 H 2.147930 3.871999 1.084066 3.405475 2.155646 48 H 3.870844 2.148108 3.405438 1.084133 2.154931 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.236103 3.322869 0.000000 34 H 9.838394 2.599305 1.779424 0.000000 35 H 8.276676 3.058770 4.259672 4.719445 0.000000 36 H 10.007113 2.497188 4.737483 4.538261 1.776552 37 H 9.099548 2.478763 4.892949 4.857029 1.774765 38 H 8.622648 4.034554 2.556557 3.475510 3.465910 39 H 10.471518 4.284435 4.507623 4.623132 3.500733 40 H 13.903375 4.514632 6.141122 4.682271 6.489355 41 H 12.955097 5.776710 6.575485 6.169566 5.545550 42 H 11.799098 4.751272 3.639574 2.544209 6.733819 43 H 6.629645 5.160840 4.660956 5.261684 5.931707 44 H 11.107864 6.906884 4.771641 5.186451 7.116667 45 H 4.584817 6.836244 5.983932 7.039018 6.639484 46 H 4.601282 5.572416 4.243339 5.788847 3.923131 47 H 2.673371 8.952670 7.709776 9.047607 8.152329 48 H 2.675269 8.047780 6.473859 8.135234 6.156038 36 37 38 39 40 36 H 0.000000 37 H 1.773182 0.000000 38 H 3.968462 4.807127 0.000000 39 H 3.111790 4.660508 2.414214 0.000000 40 H 5.010094 6.209375 6.026014 4.947780 0.000000 41 H 4.499046 6.267588 4.753318 2.497905 4.296040 42 H 6.249169 7.041124 4.525985 5.268430 4.288428 43 H 6.833407 5.630980 6.634498 8.310430 9.343417 44 H 7.179464 8.307724 3.720112 4.594153 6.797638 45 H 7.954387 6.668260 7.480440 9.285869 11.195693 46 H 5.598573 5.073098 4.192872 5.927760 9.422540 47 H 9.703892 8.500604 8.807698 10.712363 13.282243 48 H 7.902019 7.328555 6.276610 7.992228 11.846418 41 42 43 44 45 41 H 0.000000 42 H 6.056972 0.000000 43 H 10.455740 7.577977 0.000000 44 H 5.571167 4.163202 9.350443 0.000000 45 H 11.633078 9.329762 2.299334 10.313659 0.000000 46 H 8.414673 7.800591 4.763579 7.316783 4.292645 47 H 13.168849 11.197677 4.723103 11.466857 2.457565 48 H 10.448754 9.982493 6.318510 8.885544 4.955210 46 47 48 46 H 0.000000 47 H 4.955575 0.000000 48 H 2.482228 4.299395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832906 0.0629140 0.0598418 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7509520433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7087778582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000008 0.000026 -0.000042 Rot= 1.000000 0.000012 0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2804 2462. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702710 A.U. after 6 cycles NFock= 6 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 0.000009203 -0.000003226 0.000021856 2 9 0.000002188 -0.000001508 0.000007641 3 9 0.000004350 0.000001707 -0.000002094 4 8 -0.000025431 0.000008215 0.000004108 5 7 0.000003886 -0.000004591 -0.000002811 6 7 -0.000006979 -0.000009275 -0.000012980 7 7 -0.000007942 -0.000004991 0.000011932 8 7 -0.000008094 0.000008246 0.000009743 9 7 0.000019992 -0.000008066 0.000008707 10 6 0.000009046 0.000005556 -0.000011660 11 6 0.000008430 -0.000020983 0.000004501 12 6 -0.000005932 0.000001281 0.000002940 13 6 0.000004543 0.000000217 0.000023308 14 6 -0.000001102 0.000011392 0.000008403 15 6 -0.000001160 0.000008451 -0.000025236 16 6 0.000006928 0.000007396 -0.000025026 17 6 -0.000005964 0.000001043 -0.000005536 18 6 0.000012826 0.000002695 0.000010119 19 6 -0.000008415 -0.000002556 -0.000002534 20 6 0.000015505 0.000006164 -0.000003313 21 6 -0.000004363 0.000003091 0.000002895 22 6 -0.000010207 0.000000015 -0.000009162 23 6 -0.000011687 -0.000004869 0.000013424 24 6 -0.000006381 0.000002607 -0.000000378 25 6 0.000012442 0.000000906 -0.000015142 26 6 -0.000012682 -0.000008006 0.000004702 27 6 0.000001596 -0.000004211 0.000015864 28 6 0.000014886 0.000007709 -0.000012945 29 6 0.000000648 0.000008340 -0.000015223 30 6 0.000011798 -0.000017872 0.000028890 31 6 -0.000031599 0.000022549 -0.000023816 32 1 -0.000002238 0.000000979 -0.000006607 33 1 -0.000002118 0.000001372 0.000001013 34 1 0.000004069 -0.000005100 0.000002848 35 1 -0.000000249 0.000000569 -0.000002898 36 1 -0.000000557 0.000000320 -0.000001787 37 1 0.000002151 -0.000000454 -0.000002486 38 1 0.000010884 -0.000003362 0.000002511 39 1 -0.000002369 0.000000285 -0.000002747 40 1 0.000000990 -0.000000457 -0.000001096 41 1 -0.000000301 0.000002160 0.000000809 42 1 0.000005069 -0.000010615 -0.000000720 43 1 -0.000001161 -0.000003151 -0.000000848 44 1 -0.000000327 0.000001841 0.000003643 45 1 -0.000000603 -0.000001061 -0.000004642 46 1 -0.000002218 0.000000874 -0.000000137 47 1 -0.000003037 -0.000000759 -0.000002555 48 1 0.000001685 -0.000000866 0.000004524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031599 RMS 0.000009371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042112 RMS 0.000004970 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= -1.47D-08 DEPred=-4.40D-08 R= 3.34D-01 Trust test= 3.34D-01 RLast= 2.60D-03 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00136 0.00340 0.00492 0.00666 0.00740 Eigenvalues --- 0.01006 0.01086 0.01258 0.01513 0.01598 Eigenvalues --- 0.01658 0.01740 0.01794 0.01842 0.02018 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02181 Eigenvalues --- 0.02189 0.02193 0.02204 0.02214 0.02215 Eigenvalues --- 0.02219 0.02247 0.02252 0.02277 0.02281 Eigenvalues --- 0.02292 0.02416 0.02485 0.02500 0.02546 Eigenvalues --- 0.02810 0.03101 0.03841 0.04859 0.05046 Eigenvalues --- 0.05418 0.05627 0.05689 0.05818 0.06189 Eigenvalues --- 0.06899 0.07307 0.07887 0.09286 0.12745 Eigenvalues --- 0.14862 0.15915 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16012 0.16036 0.16105 0.16453 0.16916 Eigenvalues --- 0.17446 0.18787 0.20330 0.21952 0.22354 Eigenvalues --- 0.22674 0.23224 0.23472 0.23641 0.24010 Eigenvalues --- 0.24223 0.24575 0.24882 0.24948 0.24994 Eigenvalues --- 0.25002 0.25213 0.25537 0.25901 0.26552 Eigenvalues --- 0.27283 0.28528 0.29073 0.29716 0.30315 Eigenvalues --- 0.31253 0.32437 0.32933 0.33896 0.34510 Eigenvalues --- 0.34539 0.34617 0.34686 0.34853 0.35215 Eigenvalues --- 0.35399 0.35460 0.35491 0.35511 0.35608 Eigenvalues --- 0.35687 0.35788 0.35945 0.36031 0.36099 Eigenvalues --- 0.36309 0.39938 0.40213 0.41978 0.42542 Eigenvalues --- 0.43114 0.43645 0.45194 0.45801 0.46640 Eigenvalues --- 0.46740 0.47275 0.47598 0.47621 0.47733 Eigenvalues --- 0.48199 0.48634 0.49570 0.50597 0.52223 Eigenvalues --- 0.53219 0.53473 0.54988 0.56262 0.60335 Eigenvalues --- 0.62040 0.65434 1.28196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.67741774D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86032 0.31985 -0.09125 -0.09819 -0.02916 RFO-DIIS coefs: 0.02973 0.01005 -0.00136 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022550 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30106 0.00002 -0.00002 0.00007 0.00006 3.30111 R2 3.24448 -0.00001 -0.00000 -0.00001 -0.00001 3.24447 R3 2.55836 0.00001 -0.00001 0.00002 0.00001 2.55837 R4 2.53103 -0.00000 0.00001 -0.00003 -0.00002 2.53101 R5 2.65478 -0.00001 0.00000 -0.00002 -0.00002 2.65476 R6 1.83742 -0.00001 0.00000 -0.00001 -0.00001 1.83741 R7 2.55679 -0.00001 -0.00000 -0.00001 -0.00002 2.55677 R8 2.73746 -0.00000 -0.00000 -0.00001 -0.00001 2.73744 R9 2.53555 -0.00000 -0.00000 0.00001 0.00001 2.53556 R10 2.44879 -0.00000 0.00001 -0.00001 -0.00000 2.44879 R11 2.60525 0.00001 0.00000 0.00001 0.00002 2.60526 R12 2.49854 -0.00000 -0.00000 0.00000 0.00000 2.49854 R13 2.49772 0.00001 0.00000 0.00000 0.00000 2.49772 R14 2.56019 0.00001 0.00000 0.00002 0.00002 2.56021 R15 2.19130 0.00001 0.00000 0.00001 0.00001 2.19131 R16 2.94571 0.00001 -0.00001 0.00004 0.00003 2.94575 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90254 -0.00001 0.00002 -0.00003 -0.00001 2.90253 R19 2.89520 -0.00001 0.00002 -0.00003 -0.00002 2.89518 R20 2.84784 -0.00001 0.00001 -0.00001 -0.00001 2.84783 R21 2.06722 -0.00000 -0.00001 0.00000 -0.00001 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00001 0.00001 0.00000 2.05826 R24 2.63311 -0.00001 0.00002 -0.00004 -0.00002 2.63309 R25 2.63565 0.00001 0.00000 0.00001 0.00002 2.63567 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 -0.00000 2.06463 R29 2.61470 0.00001 -0.00001 0.00000 -0.00000 2.61470 R30 2.62747 -0.00001 0.00000 -0.00002 -0.00002 2.62746 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58404 -0.00000 0.00000 -0.00001 -0.00001 2.58404 R33 2.78865 -0.00001 0.00001 -0.00002 -0.00001 2.78864 R34 2.61951 -0.00001 0.00001 -0.00000 0.00000 2.61951 R35 2.04541 -0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61747 0.00001 -0.00000 0.00002 0.00002 2.61749 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 R39 2.04049 -0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64544 -0.00000 0.00001 -0.00000 0.00000 2.64544 R41 2.64526 -0.00001 0.00002 -0.00002 0.00000 2.64526 R42 2.04137 0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61828 0.00002 -0.00001 0.00002 0.00002 2.61829 R44 2.04955 -0.00000 -0.00000 -0.00001 -0.00001 2.04954 R45 2.61919 0.00000 -0.00001 0.00000 -0.00001 2.61919 R46 2.04780 0.00000 -0.00001 0.00000 -0.00000 2.04780 R47 2.64457 -0.00001 0.00001 -0.00002 -0.00000 2.64457 R48 2.04859 -0.00000 0.00000 -0.00001 -0.00001 2.04858 R49 2.64360 0.00000 0.00001 0.00001 0.00001 2.64361 R50 2.04871 -0.00000 0.00000 -0.00001 -0.00001 2.04871 R51 2.71326 0.00000 -0.00001 -0.00000 -0.00001 2.71325 A1 1.56031 -0.00000 0.00001 -0.00002 -0.00002 1.56030 A2 1.87665 0.00001 -0.00005 0.00007 0.00002 1.87666 A3 2.09665 -0.00001 0.00000 -0.00000 0.00000 2.09665 A4 1.91009 -0.00000 0.00002 -0.00003 -0.00001 1.91008 A5 2.26908 0.00001 -0.00001 0.00003 0.00002 2.26910 A6 1.95408 -0.00001 -0.00000 -0.00001 -0.00002 1.95407 A7 1.79090 0.00001 -0.00003 0.00004 0.00001 1.79091 A8 1.79008 -0.00000 -0.00001 -0.00000 -0.00001 1.79007 A9 1.87517 0.00000 -0.00003 0.00007 0.00004 1.87521 A10 1.90156 0.00000 -0.00003 0.00006 0.00002 1.90158 A11 1.93016 -0.00000 -0.00001 -0.00001 -0.00002 1.93015 A12 1.92484 0.00000 0.00000 -0.00001 -0.00001 1.92483 A13 1.90898 0.00000 0.00004 -0.00006 -0.00002 1.90896 A14 1.92263 -0.00000 0.00004 -0.00005 -0.00002 1.92261 A15 1.94329 0.00000 0.00001 -0.00001 0.00001 1.94330 A16 1.95857 -0.00000 -0.00001 -0.00001 -0.00001 1.95856 A17 1.85647 -0.00000 0.00000 -0.00004 -0.00004 1.85642 A18 1.92472 -0.00000 -0.00001 -0.00001 -0.00001 1.92471 A19 1.90192 -0.00000 0.00001 0.00001 0.00002 1.90193 A20 1.87560 0.00000 -0.00001 0.00005 0.00004 1.87565 A21 1.93316 -0.00001 -0.00001 -0.00002 -0.00003 1.93312 A22 1.89775 -0.00000 0.00000 -0.00001 -0.00001 1.89774 A23 1.87879 0.00001 -0.00001 0.00005 0.00004 1.87883 A24 1.89709 0.00001 0.00001 0.00000 0.00001 1.89710 A25 1.94787 0.00000 0.00001 -0.00001 -0.00000 1.94787 A26 1.90850 -0.00000 0.00000 -0.00001 -0.00001 1.90850 A27 2.14669 0.00001 0.00002 -0.00001 0.00001 2.14670 A28 2.10537 -0.00000 -0.00001 0.00001 -0.00000 2.10537 A29 2.03112 -0.00000 -0.00000 -0.00001 -0.00001 2.03111 A30 1.92178 0.00000 0.00002 -0.00001 0.00001 1.92178 A31 1.92880 0.00000 -0.00000 0.00000 -0.00000 1.92880 A32 1.91943 0.00000 -0.00001 -0.00000 -0.00001 1.91942 A33 1.90135 -0.00000 -0.00000 0.00001 0.00000 1.90135 A34 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A35 1.89329 0.00000 -0.00001 0.00001 0.00000 1.89329 A36 1.98573 0.00000 -0.00000 0.00001 0.00001 1.98574 A37 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A38 2.18283 0.00000 -0.00000 -0.00001 -0.00001 2.18283 A39 2.08226 -0.00000 0.00002 -0.00003 -0.00001 2.08225 A40 2.04189 -0.00000 -0.00001 0.00001 -0.00001 2.04189 A41 2.15901 0.00001 -0.00001 0.00003 0.00002 2.15903 A42 2.13236 -0.00000 0.00001 -0.00001 -0.00000 2.13235 A43 2.05681 0.00000 0.00000 0.00000 0.00001 2.05681 A44 2.09399 -0.00000 -0.00001 0.00000 -0.00000 2.09399 A45 2.00310 0.00000 0.00001 0.00000 0.00001 2.00311 A46 2.07146 -0.00001 0.00002 -0.00003 -0.00000 2.07145 A47 2.20854 0.00000 -0.00003 0.00002 -0.00000 2.20853 A48 2.04721 -0.00000 0.00000 -0.00001 -0.00001 2.04720 A49 2.11246 0.00000 -0.00000 0.00001 0.00001 2.11247 A50 2.12351 0.00000 -0.00000 0.00000 -0.00000 2.12351 A51 2.06754 0.00000 -0.00001 0.00002 0.00001 2.06755 A52 2.12099 -0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09465 -0.00000 0.00001 -0.00002 -0.00001 2.09464 A54 1.92903 0.00000 -0.00000 0.00002 0.00001 1.92904 A55 2.14090 -0.00001 0.00001 -0.00007 -0.00006 2.14084 A56 2.21325 0.00001 -0.00001 0.00005 0.00004 2.21329 A57 1.92152 0.00001 -0.00001 0.00002 0.00002 1.92154 A58 2.11197 -0.00000 0.00001 -0.00001 0.00000 2.11197 A59 2.24961 -0.00000 -0.00000 -0.00001 -0.00002 2.24959 A60 2.06886 0.00001 -0.00001 0.00002 0.00001 2.06887 A61 2.08520 -0.00000 -0.00000 -0.00000 -0.00000 2.08520 A62 2.12912 -0.00000 0.00001 -0.00002 -0.00001 2.12911 A63 2.12288 0.00001 -0.00003 0.00003 0.00001 2.12289 A64 2.08257 -0.00001 0.00002 -0.00003 -0.00001 2.08255 A65 2.07773 -0.00000 0.00001 -0.00000 0.00001 2.07774 A66 2.00452 -0.00001 0.00002 -0.00003 -0.00000 2.00451 A67 2.12328 0.00000 -0.00002 0.00002 -0.00000 2.12327 A68 2.15538 0.00000 -0.00000 0.00001 0.00000 2.15538 A69 2.10732 -0.00000 -0.00001 -0.00000 -0.00001 2.10732 A70 2.10084 -0.00000 0.00000 -0.00001 -0.00000 2.10084 A71 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 A72 2.10614 0.00001 -0.00000 0.00001 0.00001 2.10614 A73 2.07541 -0.00000 0.00002 -0.00003 -0.00001 2.07540 A74 2.10164 -0.00000 -0.00002 0.00002 0.00000 2.10164 A75 2.08945 -0.00000 -0.00001 -0.00000 -0.00001 2.08944 A76 2.10082 0.00000 -0.00001 0.00001 0.00001 2.10083 A77 2.09290 0.00000 0.00001 -0.00001 0.00001 2.09290 A78 2.09048 -0.00000 -0.00001 -0.00000 -0.00002 2.09047 A79 2.10030 0.00000 -0.00000 0.00002 0.00001 2.10032 A80 2.09240 -0.00000 0.00002 -0.00001 0.00000 2.09240 A81 2.09520 0.00000 0.00002 0.00000 0.00002 2.09522 A82 2.09274 0.00001 -0.00001 0.00000 -0.00000 2.09274 A83 2.09524 -0.00001 -0.00001 -0.00000 -0.00002 2.09523 A84 3.14109 -0.00004 -0.00017 -0.00047 -0.00065 3.14044 A85 3.14061 0.00001 0.00011 -0.00004 0.00007 3.14068 D1 0.00686 0.00000 -0.00003 0.00011 0.00007 0.00693 D2 -3.13938 0.00000 -0.00002 0.00005 0.00003 -3.13935 D3 -0.00586 0.00000 -0.00001 -0.00003 -0.00004 -0.00590 D4 3.12252 -0.00000 -0.00001 -0.00003 -0.00005 3.12247 D5 -2.83065 0.00000 -0.00017 0.00023 0.00006 -2.83058 D6 -0.74536 0.00001 -0.00020 0.00029 0.00009 -0.74527 D7 1.37022 0.00000 -0.00019 0.00026 0.00007 1.37029 D8 3.03558 0.00000 0.00004 0.00013 0.00017 3.03575 D9 0.01153 0.00000 -0.00004 0.00012 0.00008 0.01161 D10 -1.03229 -0.00000 0.00013 -0.00011 0.00002 -1.03227 D11 1.05121 -0.00000 0.00013 -0.00013 0.00000 1.05122 D12 3.11699 -0.00000 0.00013 -0.00012 0.00001 3.11701 D13 1.96442 -0.00000 0.00023 -0.00010 0.00013 1.96455 D14 -2.23526 -0.00000 0.00024 -0.00012 0.00011 -2.23515 D15 -0.16948 -0.00000 0.00023 -0.00011 0.00012 -0.16936 D16 -0.01782 -0.00000 0.00003 -0.00012 -0.00009 -0.01790 D17 3.12843 -0.00000 0.00003 -0.00011 -0.00008 3.12835 D18 -3.02660 -0.00000 -0.00006 -0.00013 -0.00019 -3.02679 D19 0.11965 -0.00000 -0.00006 -0.00012 -0.00018 0.11947 D20 -0.00577 -0.00000 0.00006 -0.00015 -0.00008 -0.00585 D21 3.14067 -0.00000 0.00005 -0.00009 -0.00004 3.14064 D22 0.00109 0.00000 -0.00007 0.00012 0.00005 0.00114 D23 -3.12684 0.00000 -0.00002 0.00010 0.00008 -3.12676 D24 -0.00188 -0.00000 0.00003 -0.00008 -0.00005 -0.00194 D25 3.13403 -0.00000 0.00003 -0.00006 -0.00003 3.13400 D26 0.01540 0.00000 -0.00001 0.00006 0.00005 0.01545 D27 -3.13109 0.00000 -0.00001 0.00005 0.00004 -3.13105 D28 -0.00834 -0.00000 -0.00001 0.00002 0.00000 -0.00833 D29 3.13905 0.00000 -0.00001 -0.00001 -0.00002 3.13903 D30 -0.90488 0.00000 -0.00006 0.00003 -0.00003 -0.90491 D31 1.26216 0.00000 -0.00006 0.00001 -0.00005 1.26211 D32 -2.97467 0.00000 -0.00007 0.00004 -0.00003 -2.97470 D33 -2.97522 -0.00000 0.00000 -0.00008 -0.00007 -2.97530 D34 -0.80819 -0.00000 0.00000 -0.00009 -0.00009 -0.80828 D35 1.23817 -0.00000 -0.00001 -0.00006 -0.00007 1.23810 D36 1.19095 0.00000 -0.00007 0.00003 -0.00004 1.19091 D37 -2.92520 0.00000 -0.00007 0.00001 -0.00006 -2.92525 D38 -0.87884 0.00000 -0.00008 0.00004 -0.00004 -0.87888 D39 1.23675 -0.00001 -0.00002 -0.00008 -0.00009 1.23666 D40 -0.84714 -0.00000 -0.00002 -0.00005 -0.00007 -0.84721 D41 -2.95339 -0.00000 -0.00003 -0.00003 -0.00007 -2.95345 D42 -2.99229 -0.00000 -0.00007 0.00004 -0.00004 -2.99233 D43 1.20700 0.00000 -0.00008 0.00006 -0.00001 1.20699 D44 -0.89924 0.00000 -0.00009 0.00008 -0.00001 -0.89925 D45 -0.88342 -0.00000 -0.00000 -0.00007 -0.00008 -0.88350 D46 -2.96732 0.00000 -0.00001 -0.00004 -0.00005 -2.96737 D47 1.20963 0.00000 -0.00002 -0.00003 -0.00005 1.20958 D48 -3.05917 0.00000 0.00006 -0.00003 0.00003 -3.05914 D49 0.07896 0.00000 0.00001 0.00006 0.00007 0.07903 D50 1.16223 0.00000 0.00008 -0.00008 0.00000 1.16223 D51 -1.98282 0.00000 0.00003 0.00001 0.00005 -1.98278 D52 -0.95612 0.00000 0.00003 -0.00000 0.00003 -0.95609 D53 2.18201 0.00000 -0.00001 0.00009 0.00008 2.18209 D54 1.11800 -0.00000 0.00003 -0.00009 -0.00006 1.11794 D55 -0.98336 -0.00000 0.00002 -0.00009 -0.00007 -0.98343 D56 -3.07318 -0.00000 0.00003 -0.00010 -0.00007 -3.07325 D57 -1.06804 0.00000 0.00003 -0.00007 -0.00004 -1.06809 D58 3.11378 0.00000 0.00002 -0.00007 -0.00005 3.11373 D59 1.02396 0.00000 0.00004 -0.00008 -0.00004 1.02391 D60 -3.12285 -0.00000 0.00004 -0.00014 -0.00010 -3.12295 D61 1.05897 -0.00000 0.00003 -0.00014 -0.00011 1.05886 D62 -1.03085 -0.00000 0.00004 -0.00015 -0.00010 -1.03095 D63 1.92915 -0.00000 0.00004 -0.00010 -0.00006 1.92909 D64 -1.21763 -0.00000 0.00005 -0.00016 -0.00011 -1.21774 D65 -2.17671 -0.00000 0.00005 -0.00012 -0.00007 -2.17678 D66 0.95970 -0.00000 0.00006 -0.00018 -0.00012 0.95958 D67 -0.10575 -0.00000 0.00005 -0.00007 -0.00003 -0.10577 D68 3.03066 -0.00000 0.00006 -0.00014 -0.00008 3.03058 D69 -0.00155 0.00000 -0.00000 0.00002 0.00002 -0.00153 D70 3.13345 0.00000 -0.00003 0.00009 0.00006 3.13351 D71 -3.13981 0.00000 0.00004 -0.00007 -0.00003 -3.13984 D72 -0.00481 0.00000 0.00001 0.00000 0.00002 -0.00480 D73 -3.13562 -0.00000 0.00002 -0.00005 -0.00003 -3.13565 D74 0.01399 0.00000 0.00002 -0.00005 -0.00003 0.01396 D75 0.00273 -0.00000 -0.00002 0.00003 0.00001 0.00275 D76 -3.13084 0.00000 -0.00002 0.00004 0.00001 -3.13083 D77 3.13826 -0.00000 -0.00003 0.00004 0.00001 3.13828 D78 -0.00155 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-0.00001 0.00001 -0.00000 3.14061 D97 3.13984 0.00000 -0.00000 0.00004 0.00004 3.13987 D98 -0.00271 0.00000 0.00000 0.00002 0.00002 -0.00268 D99 -0.00137 -0.00000 -0.00000 0.00001 0.00000 -0.00136 D100 3.13928 0.00000 0.00000 -0.00001 -0.00001 3.13926 D101 -3.12985 -0.00000 0.00001 -0.00001 0.00000 -3.12984 D102 0.02592 0.00000 0.00001 0.00001 0.00002 0.02594 D103 0.00990 0.00000 0.00000 0.00003 0.00004 0.00993 D104 -3.11752 0.00000 0.00001 0.00005 0.00006 -3.11746 D105 3.13166 0.00000 -0.00001 0.00001 0.00000 3.13166 D106 -0.00857 0.00000 -0.00000 0.00001 0.00001 -0.00856 D107 -0.00813 -0.00000 0.00000 -0.00003 -0.00003 -0.00816 D108 3.13483 -0.00000 0.00000 -0.00003 -0.00003 3.13480 D109 -0.00490 -0.00000 -0.00000 -0.00002 -0.00002 -0.00492 D110 -3.13973 0.00000 -0.00000 0.00001 0.00000 -3.13973 D111 3.12273 -0.00000 -0.00000 -0.00004 -0.00004 3.12269 D112 -0.01211 -0.00000 -0.00001 -0.00001 -0.00001 -0.01212 D113 0.00140 0.00000 -0.00001 0.00002 0.00001 0.00141 D114 -3.13863 -0.00000 0.00001 -0.00001 -0.00000 -3.13863 D115 -3.14158 -0.00000 -0.00001 0.00001 0.00001 -3.14157 D116 0.00158 -0.00000 0.00000 -0.00001 -0.00001 0.00157 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14043 -0.00000 -0.00001 0.00002 0.00001 -3.14042 D119 3.13289 -0.00000 -0.00000 -0.00002 -0.00003 3.13286 D120 -0.00557 -0.00000 -0.00001 -0.00000 -0.00001 -0.00558 D121 0.00372 0.00000 0.00001 -0.00000 0.00001 0.00372 D122 -3.14102 0.00000 0.00001 -0.00002 -0.00001 -3.14103 D123 -3.13943 0.00000 -0.00000 0.00002 0.00002 -3.13941 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001121 0.000006 NO RMS Displacement 0.000226 0.000004 NO Predicted change in Energy=-2.677637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751623 -1.718405 2.594598 2 9 0 -3.548838 -0.959836 1.777037 3 9 0 -6.994139 -0.946529 -1.385264 4 8 0 -0.814607 0.224524 -1.276512 5 7 0 -2.100899 2.015136 0.698877 6 7 0 1.550620 -1.061349 0.252418 7 7 0 -1.835850 2.723320 -0.423085 8 7 0 -3.641153 3.568918 0.632871 9 7 0 8.615223 1.016139 -1.665298 10 6 0 -1.510216 -0.227749 -0.142869 11 6 0 -0.881188 -1.590356 0.278498 12 6 0 -1.349809 0.812094 0.993792 13 6 0 -2.997530 -0.431805 -0.467545 14 6 0 -0.814220 -2.562825 -0.903468 15 6 0 0.483992 -1.421673 0.894043 16 6 0 -3.942714 -0.783922 0.493770 17 6 0 -3.470253 -0.264156 -1.768972 18 6 0 2.651125 -0.991532 1.079868 19 6 0 -5.287089 -0.962398 0.219429 20 6 0 -4.810587 -0.433846 -2.097450 21 6 0 -3.184316 2.525724 1.303718 22 6 0 2.406430 -1.310772 2.386783 23 6 0 -5.697998 -0.779880 -1.091813 24 6 0 3.944762 -0.575589 0.504415 25 6 0 -2.786085 3.642631 -0.415423 26 6 0 5.143087 -0.715297 1.214511 27 6 0 3.977444 -0.025381 -0.782316 28 6 0 6.345762 -0.305776 0.661707 29 6 0 5.175416 0.385554 -1.345373 30 6 0 6.365624 0.248584 -0.623106 31 6 0 7.609829 0.672985 -1.200452 32 1 0 -1.538237 -2.008777 1.046529 33 1 0 -0.293175 1.071708 1.084068 34 1 0 -1.708659 0.423869 1.946068 35 1 0 -0.148053 -2.172053 -1.673184 36 1 0 -1.807163 -2.709797 -1.335071 37 1 0 -0.435269 -3.531393 -0.568877 38 1 0 -0.996409 1.174935 -1.371722 39 1 0 -2.753994 -0.000285 -2.537330 40 1 0 -5.985230 -1.231929 1.001422 41 1 0 -5.166197 -0.301361 -3.111876 42 1 0 -3.591913 2.113210 2.215284 43 1 0 3.089959 -1.316655 3.222651 44 1 0 -2.856933 4.391205 -1.191018 45 1 0 5.145536 -1.159391 2.203986 46 1 0 3.049380 0.075884 -1.332532 47 1 0 7.270405 -0.418384 1.216279 48 1 0 5.194103 0.813496 -2.341292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442725 0.000000 3 F 8.742535 4.676582 0.000000 4 O 4.605816 4.266485 6.290454 0.000000 5 N 5.066554 3.479859 6.087602 2.960237 0.000000 6 N 2.560455 5.323461 8.701039 3.096028 4.795589 7 N 5.960734 4.619578 6.403243 2.831124 1.352987 8 N 7.148471 4.671965 5.975337 4.777037 2.188830 9 N 9.352040 12.795255 15.734760 9.470982 11.019192 10 C 3.851194 2.894473 5.668651 1.404838 2.467382 11 C 2.836687 3.124025 6.367949 2.390874 3.829359 12 C 3.658144 2.930688 6.372685 2.405403 1.448593 13 C 5.008813 2.370845 4.132799 2.418749 2.855172 14 C 3.924459 4.151243 6.405930 2.812201 5.018046 15 C 1.746873 4.154118 7.832206 3.017885 4.304812 16 C 5.227192 1.353831 3.587255 3.733084 3.356945 17 C 6.243382 3.614461 3.609798 2.744773 3.627751 18 C 2.535914 6.239118 9.955401 4.363785 5.636217 19 C 6.532918 2.334023 2.342927 4.863098 4.387184 20 C 7.389424 4.108566 2.353285 4.132220 4.599931 21 C 5.930482 3.536387 5.813941 4.191495 1.341762 22 C 1.716897 5.996679 10.135664 5.113897 5.850359 23 C 7.487862 3.589090 1.339353 4.989033 4.894671 24 C 3.983847 7.610602 11.107117 5.144267 6.580250 25 C 7.093399 5.154743 6.301484 4.038770 2.088034 26 C 4.711245 8.713542 12.414691 6.525533 7.758639 27 C 4.967475 8.004275 11.026681 4.823944 6.580570 28 C 6.084898 9.978721 13.511240 7.436989 8.759800 29 C 6.286490 9.363340 12.242308 5.992582 7.731704 30 C 6.763111 10.272173 13.434748 7.209940 8.749306 31 C 8.194885 11.663936 14.694654 8.436707 9.985342 32 H 2.779262 2.382527 6.067029 3.302695 4.077908 33 H 3.340365 3.899579 7.421172 2.561631 2.075161 34 H 3.326096 2.308565 6.396253 3.350237 2.059483 35 H 4.385109 4.993880 6.960869 2.518973 5.193538 36 H 4.792969 3.972532 5.478718 3.098199 5.152496 37 H 3.834478 4.670175 7.096956 3.840775 5.928365 38 H 5.211404 4.581138 6.361883 0.972316 2.492632 39 H 6.448099 4.490687 4.494603 2.324096 3.868008 40 H 6.939745 2.571307 2.606841 5.834859 5.071784 41 H 8.342209 5.191426 2.595921 4.751994 5.411474 42 H 5.804434 3.104437 5.822464 4.844916 2.128904 43 H 2.454316 6.803731 11.093192 6.153319 6.664478 44 H 8.042382 6.158061 6.756153 4.641082 3.128737 45 H 4.446520 8.707138 12.660953 7.039346 8.053185 46 H 4.890962 7.367403 10.095562 3.867251 5.866233 47 H 6.788544 10.847287 14.509451 8.484972 9.695930 48 H 7.106980 9.825700 12.351717 6.130680 7.993975 6 7 8 9 10 6 N 0.000000 7 N 5.123300 0.000000 8 N 6.966966 2.255924 0.000000 9 N 7.609350 10.662199 12.728590 0.000000 10 C 3.196851 2.982175 4.422369 10.314532 0.000000 11 C 2.488819 4.473410 5.861834 10.037629 1.558822 12 C 3.531559 2.428284 3.602860 10.315729 1.548871 13 C 4.647616 3.362483 4.198923 11.763808 1.535955 14 C 3.030341 5.405352 6.924606 10.114532 2.552549 15 C 1.295843 4.929245 6.480049 8.866232 2.545095 16 C 5.505627 4.192880 4.365490 12.868706 2.575206 17 C 5.470895 3.661652 4.526645 12.153544 2.547014 18 C 1.378645 6.015974 7.783976 6.865649 4.403999 19 C 6.838504 5.090028 4.838684 14.168313 3.864679 20 C 6.810329 4.649758 4.984410 13.510795 3.841264 21 C 6.032573 2.199830 1.321737 12.260629 3.532257 22 C 2.313037 6.493551 7.966231 7.770650 4.786668 23 C 7.377577 5.256975 5.110498 14.436858 4.329303 24 C 2.455888 6.720010 8.645204 5.390218 5.504249 25 C 6.432763 1.322171 1.354804 11.766498 4.084357 26 C 3.735131 7.950558 9.790591 4.831863 6.807836 27 C 2.834322 6.440404 8.541941 4.834606 5.528495 28 C 4.871530 8.791529 10.712262 3.508969 7.897457 29 C 4.217299 7.448061 9.580143 3.511732 6.820544 30 C 5.066235 8.569044 10.617800 2.595381 7.904833 31 C 6.467825 9.696857 11.761466 1.159592 9.225238 32 H 3.327051 4.963979 5.975287 10.936036 2.141849 33 H 2.939584 2.716464 4.201022 9.323179 2.162210 34 H 3.961972 3.304018 3.917953 10.953323 2.197189 35 H 2.797694 5.326921 7.104815 9.325215 2.824478 36 H 4.063522 5.509202 6.830708 11.073292 2.769492 37 H 3.274049 6.411265 7.882659 10.187914 3.500152 38 H 3.758477 2.000517 4.091970 9.617426 1.934321 39 H 5.238153 3.568058 4.855556 11.447823 2.707798 40 H 7.574902 5.906824 5.355246 15.011277 4.726895 41 H 7.550608 5.241135 5.597137 13.919624 4.710267 42 H 6.354236 3.227535 2.150708 12.855997 3.921025 43 H 3.355150 7.340054 8.711122 7.737087 5.802935 44 H 7.158238 2.100993 2.148889 11.967723 4.924124 45 H 4.091657 8.409322 10.101050 5.634094 7.118617 46 H 2.460009 5.630407 7.799187 5.654504 4.722013 47 H 5.835955 9.771474 11.631897 3.488536 8.887234 48 H 4.849469 7.533074 9.721098 3.493149 7.131981 11 12 13 14 15 11 C 0.000000 12 C 2.550101 0.000000 13 C 2.525415 2.529382 0.000000 14 C 1.532065 3.908520 3.081902 0.000000 15 C 1.507007 2.891797 3.867138 2.493718 0.000000 16 C 3.173266 3.085521 1.393372 3.860602 4.490287 17 C 3.557273 3.645197 1.394735 3.617663 4.905869 18 C 3.671243 4.389528 5.883459 4.290827 2.217209 19 C 4.450818 4.387554 2.448580 4.881478 5.828501 20 C 4.735273 4.804698 2.437984 4.682851 6.160957 21 C 4.826758 2.529427 3.452425 6.031779 5.404282 22 C 3.915542 4.533907 6.174346 4.771370 2.436460 23 C 5.073094 5.078471 2.793456 5.202467 6.524763 24 C 4.936658 5.495238 7.011477 5.345948 3.583936 25 C 5.611980 3.472855 4.080252 6.529482 6.168896 26 C 6.159038 6.673781 8.317411 6.587010 4.723223 27 C 5.213519 5.677636 6.993892 5.423407 4.118740 28 C 7.350225 7.783427 9.412131 7.668728 5.971562 29 C 6.574468 6.944940 8.260490 6.690587 5.503681 30 C 7.530663 7.903153 9.389131 7.715749 6.299611 31 C 8.911082 9.225464 10.689891 9.029024 7.716998 32 H 1.093920 2.827649 2.628459 2.152594 2.111245 33 H 2.842761 1.091799 3.461443 4.175120 2.618597 34 H 2.742736 1.089183 2.866861 4.223768 3.052949 35 H 2.164468 4.178769 3.549866 1.090387 2.748310 36 H 2.171217 4.246939 2.712715 1.092620 3.446391 37 H 2.164374 4.705762 4.022797 1.092556 2.726921 38 H 3.222318 2.419133 2.720962 3.771380 3.750687 39 H 3.736926 3.885938 2.128269 3.605391 4.927395 40 H 5.167430 5.066084 3.424093 5.669148 6.472895 41 H 5.614040 5.714989 3.422370 5.378754 7.016204 42 H 4.981523 2.865654 3.745393 6.269569 5.554644 43 H 4.951057 5.404713 7.173425 5.815532 3.496356 44 H 6.468549 4.455879 4.878997 7.253544 7.021311 45 H 6.341501 6.894986 8.600929 6.866191 4.849199 46 H 4.563019 5.030572 6.129525 4.698328 3.712348 47 H 8.288632 8.710434 10.405091 8.628621 6.867737 48 H 7.039245 7.344766 8.494972 7.040371 6.135839 16 17 18 19 20 16 C 0.000000 17 C 2.369257 0.000000 18 C 6.623091 6.790893 0.000000 19 C 1.383640 2.782476 7.984764 0.000000 20 C 2.755027 1.390391 8.129176 2.423705 0.000000 21 C 3.490693 4.160122 6.817153 4.214775 4.792885 22 C 6.646254 7.273314 1.367413 8.000564 8.541819 23 C 2.365399 2.384820 8.629534 1.386187 1.385115 24 C 7.890235 7.761941 1.475687 9.244345 9.134874 25 C 4.664633 4.190843 7.298947 5.278670 4.852370 26 C 9.114602 9.126572 2.510838 10.480450 10.493995 27 C 8.058082 7.516561 2.481995 9.365526 8.895274 28 C 10.300950 10.112571 3.780934 11.659760 11.493192 29 C 9.374989 8.680388 3.761676 10.664408 10.047750 30 C 10.419948 9.915664 4.270306 11.745726 11.293675 31 C 11.766657 11.134166 5.706069 13.077501 12.501856 32 H 2.754509 3.834506 4.311225 3.979057 4.803465 33 H 4.136538 4.474169 3.595259 5.461169 5.726758 34 H 2.925565 4.168706 4.664909 4.208109 5.167946 35 H 4.584981 3.832266 4.099795 5.608471 4.994055 36 H 3.407966 2.989197 5.353569 4.192822 3.844701 37 H 4.580392 4.618029 4.323781 5.546289 5.574472 38 H 3.999737 2.889410 4.899835 5.050731 4.202714 39 H 3.348837 1.083064 6.578906 3.865482 2.147334 40 H 2.151811 3.864813 8.640057 1.082387 3.408772 41 H 3.838028 2.163562 8.897055 3.398408 1.083084 42 H 3.388222 4.641225 7.064285 4.039359 5.154836 43 H 7.562347 8.310261 2.211289 8.906165 9.565639 44 H 5.549718 4.731023 8.029290 6.046163 5.283891 45 H 9.255382 9.529830 2.741150 10.621532 10.869827 46 H 7.277639 6.543067 2.667894 8.543028 7.913533 47 H 11.242316 11.148867 4.656699 12.608739 12.527226 48 H 9.699008 8.749854 4.629168 10.934646 10.085095 21 22 23 24 25 21 C 0.000000 22 C 6.866453 0.000000 23 C 4.794182 8.835396 0.000000 24 C 7.815420 2.539739 9.776119 0.000000 25 C 2.088424 7.703945 5.338103 7.996486 0.000000 26 C 8.936321 3.036134 11.083882 1.399906 9.193476 27 C 7.883558 3.763444 9.709750 1.399812 7.702873 28 C 9.962528 4.416361 12.179974 2.421227 10.007036 29 C 9.026801 4.947100 10.938631 2.420748 8.652101 30 C 10.004968 5.212125 12.116452 2.794841 9.763015 31 C 11.234638 6.624117 13.387340 4.230629 10.840207 32 H 4.830883 4.224203 4.835939 5.693084 5.969326 33 H 3.243625 3.828988 6.113505 4.583634 3.882360 34 H 2.647258 4.487445 5.156797 5.919329 4.134963 35 H 6.336399 4.873450 5.751351 4.903241 6.507821 36 H 6.022494 5.793430 4.349983 6.404936 6.492872 37 H 6.910322 4.662868 5.961594 5.391977 7.550928 38 H 3.710734 5.646628 5.099469 5.567710 3.194835 39 H 4.617309 7.252188 3.371119 7.379467 4.215964 40 H 4.696430 8.505610 2.160667 9.964063 6.000277 41 H 5.605152 9.412695 2.143000 9.806240 5.337683 42 H 1.080397 6.908920 4.872623 8.182798 3.147874 43 H 7.603467 1.079779 9.804638 2.944261 8.506350 44 H 3.132236 8.544952 5.900984 8.591077 1.080245 45 H 9.152977 2.749370 11.339689 2.161301 9.634902 46 H 7.197951 4.021132 8.792435 2.144877 6.900393 47 H 10.861704 5.081800 13.177156 3.404609 10.967556 48 H 9.296007 5.885434 11.078715 3.404182 8.683109 26 27 28 29 30 26 C 0.000000 27 C 2.412888 0.000000 28 C 1.385542 2.787966 0.000000 29 C 2.786741 1.386015 2.424050 0.000000 30 C 2.408422 2.409110 1.399448 1.398938 0.000000 31 C 3.720778 3.722469 2.454277 2.455603 1.435789 32 H 6.807453 6.140137 8.075008 7.518455 8.387753 33 H 5.723928 4.788025 6.793478 6.023162 6.923264 34 H 6.984218 6.322790 8.188752 7.630566 8.474988 35 H 6.201377 4.735142 7.148730 5.915076 7.027811 36 H 7.667097 6.401040 8.731359 7.637913 8.720858 37 H 6.498379 5.640010 7.609292 6.886596 7.780959 38 H 6.924954 5.150473 7.761110 6.222157 7.457754 39 H 8.772197 6.956505 9.650530 8.027775 9.321675 40 H 11.142341 10.192760 12.370390 11.518842 12.544904 41 H 11.187954 9.439766 12.114667 10.513864 11.810136 42 H 9.235921 8.417502 10.345167 9.619206 10.520734 43 H 2.934211 4.300556 4.263867 5.302215 5.288648 44 H 9.790979 8.147514 10.496849 8.977065 10.126174 45 H 1.084567 3.401238 2.132563 3.871137 3.385773 46 H 3.390723 1.083649 3.871536 2.148508 3.395672 47 H 2.147938 3.872005 1.084064 3.405489 2.155646 48 H 3.870858 2.148111 3.405450 1.084130 2.154936 31 32 33 34 35 31 C 0.000000 32 H 9.794279 0.000000 33 H 8.236230 3.322797 0.000000 34 H 9.838540 2.599227 1.779419 0.000000 35 H 8.276620 3.058776 4.259752 4.719458 0.000000 36 H 10.007052 2.497152 4.737529 4.538220 1.776552 37 H 9.099411 2.478797 4.892950 4.857012 1.774766 38 H 8.622565 4.034543 2.556580 3.475504 3.465966 39 H 10.471359 4.284408 4.507696 4.623146 3.500608 40 H 13.903330 4.514562 6.141096 4.682209 6.489221 41 H 12.954911 5.776651 6.575531 6.169548 5.545367 42 H 11.799175 4.751247 3.639512 2.544208 6.733783 43 H 6.629610 5.160886 4.660838 5.261732 5.931748 44 H 11.107581 6.906906 4.771575 5.186482 7.116662 45 H 4.584817 6.836226 5.984279 7.039405 6.639278 46 H 4.601268 5.572430 4.243147 5.788717 3.923371 47 H 2.673367 8.952672 7.710097 9.047959 8.152169 48 H 2.675255 8.047793 6.473793 8.135195 6.156176 36 37 38 39 40 36 H 0.000000 37 H 1.773180 0.000000 38 H 3.968603 4.807178 0.000000 39 H 3.111811 4.660474 2.414309 0.000000 40 H 5.009944 6.209303 6.026039 4.947787 0.000000 41 H 4.498967 6.267506 4.753390 2.497893 4.296044 42 H 6.249140 7.041129 4.525883 5.268425 4.288518 43 H 6.833410 5.630985 6.634357 8.310355 9.343452 44 H 7.179624 8.307772 3.720027 4.594381 6.797990 45 H 7.954163 6.667874 7.480525 9.285805 11.195775 46 H 5.598753 5.073302 4.192596 5.927605 9.422415 47 H 9.703721 8.500295 8.807759 10.712281 13.282314 48 H 7.902139 7.328666 6.276396 7.992054 11.846307 41 42 43 44 45 41 H 0.000000 42 H 6.056992 0.000000 43 H 10.455676 7.578006 0.000000 44 H 5.571586 4.163214 9.350169 0.000000 45 H 11.632989 9.330223 2.299523 10.313810 0.000000 46 H 8.414516 7.800286 4.763454 7.316185 4.292637 47 H 13.168739 11.198077 4.723192 11.466918 2.457585 48 H 10.448566 9.982271 6.318420 8.884950 4.955219 46 47 48 46 H 0.000000 47 H 4.955581 0.000000 48 H 2.482238 4.299403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832859 0.0629139 0.0598419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7481338519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7059599743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000011 -0.000002 -0.000000 Rot= 1.000000 0.000009 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3607 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702712 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 0.000003413 0.000002916 0.000009839 2 9 -0.000001156 -0.000001242 0.000006813 3 9 -0.000002983 0.000001530 -0.000002715 4 8 -0.000014440 0.000000068 0.000002925 5 7 -0.000010859 -0.000000575 -0.000000526 6 7 -0.000007001 -0.000001661 -0.000002337 7 7 0.000000993 0.000008719 0.000012512 8 7 -0.000003197 -0.000000542 0.000003279 9 7 -0.000000835 -0.000001389 -0.000006925 10 6 0.000005722 -0.000000250 -0.000006024 11 6 0.000007624 -0.000008443 -0.000000562 12 6 -0.000004044 -0.000004440 -0.000003981 13 6 0.000000565 -0.000000519 0.000012608 14 6 -0.000001657 0.000008910 0.000005514 15 6 -0.000002315 -0.000000926 -0.000016337 16 6 0.000008260 0.000002802 -0.000016445 17 6 -0.000000654 0.000002932 -0.000000413 18 6 0.000010976 0.000001534 0.000006821 19 6 -0.000012598 -0.000000605 -0.000006001 20 6 0.000005281 0.000001992 -0.000001897 21 6 0.000005598 0.000002907 0.000008181 22 6 -0.000004563 -0.000001869 -0.000007891 23 6 0.000002521 -0.000002649 0.000011682 24 6 -0.000002375 -0.000000356 -0.000002530 25 6 0.000006609 -0.000003518 -0.000012234 26 6 -0.000010466 -0.000002509 -0.000003255 27 6 -0.000001021 -0.000002870 0.000015068 28 6 0.000009311 0.000006063 -0.000012434 29 6 0.000002070 0.000003065 -0.000004021 30 6 -0.000005342 -0.000006632 0.000002693 31 6 0.000007919 0.000007275 0.000012461 32 1 0.000000994 -0.000002639 -0.000003815 33 1 -0.000000222 0.000001589 0.000000810 34 1 0.000002769 -0.000001692 0.000001143 35 1 -0.000000664 0.000000579 -0.000001643 36 1 -0.000001649 -0.000000159 -0.000002879 37 1 0.000002097 -0.000001140 -0.000003420 38 1 0.000008746 0.000000005 0.000002490 39 1 -0.000002298 0.000000738 -0.000001332 40 1 0.000001978 -0.000000466 -0.000001131 41 1 0.000000065 0.000002245 0.000001518 42 1 0.000001765 -0.000006010 0.000002388 43 1 -0.000000254 -0.000002735 -0.000001099 44 1 -0.000001016 0.000001896 0.000003335 45 1 -0.000000482 -0.000002391 -0.000000539 46 1 -0.000002969 0.000000786 -0.000000847 47 1 -0.000001413 -0.000000448 -0.000002030 48 1 0.000001195 0.000000127 0.000003183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016445 RMS 0.000005460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012433 RMS 0.000002974 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= -2.31D-08 DEPred=-2.68D-08 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.24D-03 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00169 0.00336 0.00502 0.00668 0.00719 Eigenvalues --- 0.00983 0.01008 0.01266 0.01511 0.01644 Eigenvalues --- 0.01697 0.01783 0.01814 0.01900 0.02029 Eigenvalues --- 0.02091 0.02109 0.02155 0.02159 0.02185 Eigenvalues --- 0.02189 0.02193 0.02206 0.02214 0.02218 Eigenvalues --- 0.02219 0.02245 0.02253 0.02278 0.02289 Eigenvalues --- 0.02297 0.02412 0.02500 0.02525 0.02549 Eigenvalues --- 0.02820 0.03823 0.04129 0.04868 0.05037 Eigenvalues --- 0.05486 0.05631 0.05690 0.05858 0.06438 Eigenvalues --- 0.07317 0.07893 0.08041 0.09307 0.12619 Eigenvalues --- 0.14846 0.15554 0.15925 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16038 0.16101 0.16355 0.16957 Eigenvalues --- 0.17672 0.18718 0.20624 0.21975 0.22294 Eigenvalues --- 0.22724 0.23123 0.23515 0.23893 0.23979 Eigenvalues --- 0.24295 0.24541 0.24837 0.24963 0.24986 Eigenvalues --- 0.25004 0.25274 0.25705 0.25878 0.26908 Eigenvalues --- 0.27300 0.28434 0.29072 0.29813 0.30182 Eigenvalues --- 0.31306 0.32497 0.32754 0.33925 0.34506 Eigenvalues --- 0.34555 0.34610 0.34673 0.34870 0.35190 Eigenvalues --- 0.35382 0.35486 0.35491 0.35570 0.35607 Eigenvalues --- 0.35674 0.35778 0.35952 0.36053 0.36201 Eigenvalues --- 0.36366 0.40136 0.40411 0.41988 0.42558 Eigenvalues --- 0.43120 0.43725 0.45010 0.45704 0.46643 Eigenvalues --- 0.46752 0.46993 0.47601 0.47659 0.47729 Eigenvalues --- 0.48228 0.49022 0.49560 0.50899 0.52064 Eigenvalues --- 0.53138 0.53295 0.55073 0.56563 0.60783 Eigenvalues --- 0.62039 0.65552 1.28157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.66813898D-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: 1.63085 -0.43286 -0.12974 -0.06825 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034814 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30111 0.00001 0.00004 0.00003 0.00007 3.30118 R2 3.24447 -0.00000 -0.00001 -0.00001 -0.00002 3.24445 R3 2.55837 0.00001 0.00000 0.00001 0.00002 2.55839 R4 2.53101 0.00000 -0.00002 -0.00000 -0.00002 2.53099 R5 2.65476 -0.00001 -0.00001 -0.00002 -0.00003 2.65473 R6 1.83741 -0.00000 -0.00000 -0.00001 -0.00001 1.83740 R7 2.55677 -0.00000 -0.00002 0.00000 -0.00002 2.55676 R8 2.73744 0.00000 -0.00001 -0.00000 -0.00001 2.73744 R9 2.53556 -0.00000 0.00001 -0.00000 0.00000 2.53557 R10 2.44879 -0.00000 0.00000 -0.00001 -0.00000 2.44878 R11 2.60526 0.00001 0.00001 0.00001 0.00002 2.60528 R12 2.49854 -0.00001 0.00000 -0.00001 -0.00001 2.49854 R13 2.49772 0.00001 0.00000 0.00000 0.00001 2.49773 R14 2.56021 0.00001 0.00001 0.00001 0.00002 2.56023 R15 2.19131 0.00000 0.00001 0.00000 0.00001 2.19132 R16 2.94575 0.00000 0.00002 0.00002 0.00004 2.94579 R17 2.92694 0.00000 0.00001 -0.00000 0.00000 2.92695 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89518 -0.00001 -0.00001 -0.00002 -0.00003 2.89516 R20 2.84783 -0.00000 -0.00000 -0.00001 -0.00001 2.84782 R21 2.06721 -0.00000 -0.00001 -0.00000 -0.00001 2.06720 R22 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63309 -0.00000 -0.00001 -0.00001 -0.00002 2.63308 R25 2.63567 0.00000 0.00001 0.00000 0.00002 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 0.00000 2.06054 R27 2.06475 0.00000 -0.00001 0.00000 -0.00000 2.06475 R28 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R29 2.61470 0.00001 -0.00000 0.00001 0.00001 2.61471 R30 2.62746 -0.00000 -0.00001 -0.00001 -0.00002 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.58404 -0.00001 -0.00000 -0.00001 -0.00001 2.58402 R33 2.78864 -0.00001 -0.00000 -0.00001 -0.00001 2.78863 R34 2.61951 -0.00001 0.00001 -0.00001 -0.00001 2.61951 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61749 0.00000 0.00001 0.00001 0.00002 2.61751 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04165 0.00000 -0.00001 0.00000 -0.00000 2.04165 R39 2.04049 -0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64544 -0.00001 0.00001 -0.00001 -0.00000 2.64544 R41 2.64526 -0.00001 0.00001 -0.00001 -0.00001 2.64526 R42 2.04137 0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61829 0.00001 0.00001 0.00001 0.00002 2.61832 R44 2.04954 0.00000 -0.00001 0.00000 -0.00001 2.04953 R45 2.61919 0.00001 -0.00001 0.00001 -0.00000 2.61919 R46 2.04780 0.00000 -0.00000 0.00001 0.00000 2.04780 R47 2.64457 -0.00001 0.00001 -0.00002 -0.00001 2.64456 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00001 2.04858 R49 2.64361 -0.00000 0.00001 0.00000 0.00001 2.64362 R50 2.04871 -0.00000 -0.00000 -0.00001 -0.00001 2.04870 R51 2.71325 0.00001 -0.00001 0.00001 -0.00000 2.71324 A1 1.56030 -0.00000 -0.00001 -0.00000 -0.00001 1.56029 A2 1.87666 0.00001 -0.00001 0.00004 0.00003 1.87669 A3 2.09665 -0.00000 0.00001 -0.00001 0.00000 2.09665 A4 1.91008 0.00000 -0.00001 0.00001 0.00000 1.91008 A5 2.26910 0.00000 0.00001 0.00001 0.00002 2.26913 A6 1.95407 -0.00000 -0.00002 0.00000 -0.00001 1.95405 A7 1.79091 0.00000 0.00000 0.00001 0.00002 1.79093 A8 1.79007 0.00000 -0.00002 0.00002 0.00000 1.79007 A9 1.87521 -0.00000 0.00003 -0.00001 0.00002 1.87523 A10 1.90158 0.00000 0.00002 -0.00001 0.00001 1.90158 A11 1.93015 -0.00000 -0.00000 -0.00002 -0.00003 1.93012 A12 1.92483 0.00000 -0.00002 0.00002 0.00000 1.92484 A13 1.90896 0.00000 -0.00002 0.00002 0.00000 1.90896 A14 1.92261 -0.00000 -0.00000 0.00000 -0.00000 1.92261 A15 1.94330 -0.00000 0.00001 -0.00001 0.00000 1.94330 A16 1.95856 -0.00000 -0.00001 -0.00002 -0.00003 1.95853 A17 1.85642 0.00000 -0.00004 0.00002 -0.00003 1.85640 A18 1.92471 0.00000 -0.00001 0.00001 -0.00000 1.92471 A19 1.90193 -0.00000 0.00002 -0.00000 0.00002 1.90195 A20 1.87565 -0.00000 0.00004 0.00000 0.00004 1.87569 A21 1.93312 0.00000 -0.00002 0.00000 -0.00001 1.93311 A22 1.89774 -0.00000 0.00001 -0.00003 -0.00003 1.89771 A23 1.87883 0.00000 0.00002 0.00002 0.00004 1.87887 A24 1.89710 0.00000 0.00001 0.00001 0.00001 1.89712 A25 1.94787 -0.00000 -0.00001 0.00000 -0.00000 1.94787 A26 1.90850 -0.00000 -0.00001 -0.00001 -0.00001 1.90848 A27 2.14670 0.00001 -0.00000 0.00004 0.00004 2.14675 A28 2.10537 -0.00000 0.00001 -0.00003 -0.00002 2.10535 A29 2.03111 -0.00000 -0.00001 -0.00001 -0.00002 2.03109 A30 1.92178 0.00000 0.00001 -0.00000 0.00001 1.92179 A31 1.92880 0.00000 -0.00000 0.00001 0.00001 1.92881 A32 1.91942 0.00000 -0.00001 0.00001 -0.00000 1.91942 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89862 -0.00000 0.00000 -0.00001 -0.00001 1.89862 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00001 -0.00001 0.00000 1.98574 A37 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11460 A38 2.18283 0.00000 -0.00001 0.00001 0.00000 2.18283 A39 2.08225 0.00000 -0.00001 0.00001 -0.00000 2.08225 A40 2.04189 -0.00001 -0.00000 -0.00002 -0.00002 2.04186 A41 2.15903 0.00000 0.00001 0.00001 0.00003 2.15906 A42 2.13235 0.00000 -0.00000 0.00000 0.00000 2.13236 A43 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 A44 2.09399 -0.00000 -0.00000 -0.00001 -0.00001 2.09398 A45 2.00311 -0.00000 0.00001 -0.00000 0.00001 2.00311 A46 2.07145 -0.00000 0.00000 -0.00000 0.00000 2.07145 A47 2.20853 0.00000 -0.00002 0.00001 -0.00001 2.20852 A48 2.04720 -0.00000 -0.00000 -0.00000 -0.00001 2.04720 A49 2.11247 -0.00000 0.00001 -0.00000 0.00000 2.11247 A50 2.12351 0.00000 -0.00000 0.00001 0.00000 2.12351 A51 2.06755 0.00000 0.00001 0.00001 0.00001 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09464 -0.00000 -0.00000 -0.00001 -0.00001 2.09463 A54 1.92904 -0.00000 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-0.00015 -3.12311 D61 1.05886 -0.00000 -0.00006 -0.00010 -0.00016 1.05870 D62 -1.03095 -0.00000 -0.00005 -0.00011 -0.00016 -1.03112 D63 1.92909 -0.00000 -0.00002 -0.00014 -0.00016 1.92893 D64 -1.21774 0.00000 -0.00006 -0.00003 -0.00010 -1.21784 D65 -2.17678 -0.00000 -0.00002 -0.00016 -0.00018 -2.17696 D66 0.95958 -0.00000 -0.00006 -0.00005 -0.00012 0.95946 D67 -0.10577 -0.00000 0.00002 -0.00015 -0.00014 -0.10591 D68 3.03058 0.00000 -0.00003 -0.00005 -0.00007 3.03051 D69 -0.00153 0.00000 0.00001 0.00003 0.00004 -0.00149 D70 3.13351 0.00000 0.00005 0.00001 0.00005 3.13356 D71 -3.13984 0.00000 -0.00003 0.00003 0.00000 -3.13984 D72 -0.00480 0.00000 0.00001 0.00001 0.00002 -0.00478 D73 -3.13565 -0.00000 -0.00002 -0.00001 -0.00004 -3.13568 D74 0.01396 0.00000 -0.00003 -0.00000 -0.00003 0.01393 D75 0.00275 -0.00000 0.00002 -0.00001 0.00000 0.00275 D76 -3.13083 0.00000 0.00001 -0.00000 0.00001 -3.13082 D77 3.13828 -0.00000 0.00002 -0.00002 -0.00000 3.13828 D78 -0.00153 -0.00000 0.00002 -0.00002 0.00001 -0.00152 D79 0.00309 0.00000 -0.00002 0.00000 -0.00002 0.00308 D80 -3.13671 0.00000 -0.00001 0.00001 -0.00001 -3.13672 D81 0.00081 0.00000 -0.00003 0.00001 -0.00002 0.00079 D82 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13422 -0.00000 -0.00002 -0.00001 -0.00003 3.13419 D84 -0.00774 -0.00000 0.00001 -0.00002 -0.00001 -0.00774 D85 0.00407 -0.00000 0.00002 -0.00007 -0.00005 0.00402 D86 -3.12296 -0.00000 0.00004 -0.00002 0.00002 -3.12294 D87 3.13071 -0.00000 -0.00003 -0.00005 -0.00009 3.13062 D88 0.00368 0.00000 -0.00001 0.00000 -0.00001 0.00367 D89 -2.93436 0.00000 0.00051 0.00015 0.00067 -2.93370 D90 0.20905 0.00000 0.00049 0.00017 0.00065 0.20970 D91 0.22271 0.00000 0.00057 0.00013 0.00070 0.22341 D92 -2.91706 0.00000 0.00054 0.00015 0.00068 -2.91638 D93 3.14145 0.00000 -0.00001 0.00001 0.00000 3.14145 D94 0.00082 -0.00000 0.00001 -0.00001 -0.00000 0.00081 D95 -0.00194 0.00000 -0.00002 0.00001 -0.00001 -0.00194 D96 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D97 3.13987 -0.00000 0.00003 -0.00002 0.00001 3.13989 D98 -0.00268 0.00000 0.00001 0.00001 0.00002 -0.00266 D99 -0.00136 -0.00000 0.00000 -0.00001 -0.00000 -0.00137 D100 3.13926 0.00000 -0.00002 0.00002 0.00000 3.13927 D101 -3.12984 0.00000 0.00001 0.00001 0.00002 -3.12982 D102 0.02594 0.00000 0.00004 0.00002 0.00005 0.02599 D103 0.00993 -0.00000 0.00004 -0.00000 0.00004 0.00997 D104 -3.11746 0.00000 0.00006 0.00000 0.00007 -3.11740 D105 3.13166 -0.00000 -0.00000 -0.00001 -0.00001 3.13165 D106 -0.00856 -0.00000 -0.00000 -0.00001 -0.00001 -0.00857 D107 -0.00816 0.00000 -0.00003 0.00001 -0.00003 -0.00819 D108 3.13480 0.00000 -0.00003 0.00000 -0.00003 3.13478 D109 -0.00492 -0.00000 -0.00002 0.00000 -0.00002 -0.00494 D110 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12269 -0.00000 -0.00005 -0.00000 -0.00005 3.12264 D112 -0.01212 -0.00000 -0.00002 -0.00001 -0.00003 -0.01215 D113 0.00141 -0.00000 0.00001 -0.00001 0.00000 0.00141 D114 -3.13863 -0.00000 0.00000 -0.00001 -0.00000 -3.13863 D115 -3.14157 -0.00000 0.00001 -0.00000 0.00000 -3.14157 D116 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14042 -0.00000 0.00001 -0.00001 0.00000 -3.14042 D119 3.13286 -0.00000 -0.00003 0.00000 -0.00003 3.13283 D120 -0.00558 -0.00000 -0.00001 -0.00001 -0.00002 -0.00560 D121 0.00372 0.00000 0.00001 0.00000 0.00001 0.00373 D122 -3.14103 0.00000 -0.00001 0.00001 0.00001 -3.14102 D123 -3.13941 0.00000 0.00002 0.00000 0.00002 -3.13940 D124 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002091 0.000006 NO RMS Displacement 0.000348 0.000004 NO Predicted change in Energy=-1.318085D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751563 -1.718094 2.594730 2 9 0 -3.548963 -0.959695 1.777091 3 9 0 -6.994128 -0.946783 -1.385354 4 8 0 -0.814691 0.224447 -1.276526 5 7 0 -2.100882 2.015128 0.698769 6 7 0 1.550603 -1.061415 0.252426 7 7 0 -1.835747 2.723271 -0.423187 8 7 0 -3.640891 3.569158 0.632800 9 7 0 8.615099 1.015981 -1.665573 10 6 0 -1.510246 -0.227799 -0.142859 11 6 0 -0.881198 -1.590410 0.278545 12 6 0 -1.349838 0.812082 0.993770 13 6 0 -2.997559 -0.431873 -0.467518 14 6 0 -0.814188 -2.562888 -0.903393 15 6 0 0.483970 -1.421655 0.894082 16 6 0 -3.942781 -0.783908 0.493778 17 6 0 -3.470248 -0.264359 -1.768984 18 6 0 2.651091 -0.991467 1.079909 19 6 0 -5.287146 -0.962454 0.219416 20 6 0 -4.810560 -0.434101 -2.097486 21 6 0 -3.184172 2.525921 1.303668 22 6 0 2.406372 -1.310536 2.386854 23 6 0 -5.698016 -0.780074 -1.091853 24 6 0 3.944725 -0.575541 0.504457 25 6 0 -2.785859 3.642705 -0.415551 26 6 0 5.143131 -0.715852 1.214293 27 6 0 3.977315 -0.024748 -0.782023 28 6 0 6.345813 -0.306306 0.661491 29 6 0 5.175276 0.386208 -1.345085 30 6 0 6.365570 0.248656 -0.623057 31 6 0 7.609770 0.673079 -1.200391 32 1 0 -1.538268 -2.008803 1.046566 33 1 0 -0.293206 1.071698 1.084058 34 1 0 -1.708693 0.423890 1.946055 35 1 0 -0.148117 -2.172059 -1.673165 36 1 0 -1.807140 -2.709994 -1.334930 37 1 0 -0.435094 -3.531400 -0.568803 38 1 0 -0.996388 1.174878 -1.371703 39 1 0 -2.753977 -0.000559 -2.537355 40 1 0 -5.985305 -1.231927 1.001413 41 1 0 -5.166138 -0.301721 -3.111938 42 1 0 -3.591778 2.113414 2.215234 43 1 0 3.089896 -1.316266 3.222728 44 1 0 -2.856617 4.391269 -1.191163 45 1 0 5.145634 -1.160460 2.203534 46 1 0 3.049178 0.076953 -1.332038 47 1 0 7.270522 -0.419380 1.215849 48 1 0 5.193905 0.814602 -2.340807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442773 0.000000 3 F 8.742524 4.676578 0.000000 4 O 4.605784 4.266499 6.290395 0.000000 5 N 5.066366 3.479840 6.087721 2.960173 0.000000 6 N 2.560485 5.323583 8.701029 3.096086 4.795591 7 N 5.960514 4.619586 6.403433 2.831054 1.352978 8 N 7.148277 4.672083 5.975857 4.777032 2.188833 9 N 9.352035 12.795298 15.734642 9.470946 11.019105 10 C 3.851124 2.894520 5.668659 1.404822 2.467369 11 C 2.836710 3.124166 6.367946 2.390894 3.829376 12 C 3.657971 2.930689 6.372743 2.405398 1.448590 13 C 5.008757 2.370846 4.132810 2.418711 2.855183 14 C 3.924553 4.151411 6.405914 2.812198 5.018041 15 C 1.746908 4.154234 7.832195 3.017898 4.304775 16 C 5.227195 1.353840 3.587253 3.733056 3.356965 17 C 6.243320 3.614462 3.609793 2.744710 3.627814 18 C 2.535917 6.239211 9.955389 4.363815 5.636146 19 C 6.532926 2.334017 2.342930 4.863069 4.387260 20 C 7.389367 4.108554 2.353284 4.132146 4.600013 21 C 5.930305 3.536484 5.814316 4.191495 1.341763 22 C 1.716889 5.996742 10.135644 5.113880 5.850215 23 C 7.487847 3.589085 1.339343 4.988992 4.894778 24 C 3.983837 7.610686 11.107102 5.144309 6.580175 25 C 7.093188 5.154812 6.301861 4.038722 2.088039 26 C 4.711260 8.713708 12.414691 6.525641 7.758850 27 C 4.967430 8.004252 11.026637 4.823893 6.580146 28 C 6.084915 9.978881 13.511247 7.437097 8.759972 29 C 6.286452 9.363322 12.242259 5.992543 7.731314 30 C 6.763086 10.272234 13.434720 7.209976 8.749198 31 C 8.194856 11.663991 14.694625 8.436742 9.985223 32 H 2.779325 2.382686 6.067004 3.302685 4.077931 33 H 3.340152 3.899590 7.421227 2.561667 2.075139 34 H 3.325919 2.308560 6.396316 3.350231 2.059508 35 H 4.385252 4.993981 6.960748 2.518905 5.193448 36 H 4.793022 3.972678 5.478714 3.098275 5.152573 37 H 3.834602 4.670446 7.097037 3.840749 5.928370 38 H 5.211258 4.581150 6.361958 0.972313 2.492546 39 H 6.448026 4.490700 4.494589 2.324037 3.868078 40 H 6.939770 2.571293 2.606855 5.834834 5.071854 41 H 8.342144 5.191414 2.595909 4.751914 5.411568 42 H 5.804230 3.104481 5.822802 4.844874 2.128871 43 H 2.454312 6.803783 11.093173 6.153282 6.664288 44 H 8.042156 6.158140 6.756589 4.641030 3.128742 45 H 4.446555 8.707364 12.660948 7.039478 8.053612 46 H 4.890883 7.367279 10.095488 3.867081 5.865478 47 H 6.788579 10.847498 14.509468 8.485111 9.696258 48 H 7.106931 9.825627 12.351660 6.130595 7.993385 6 7 8 9 10 6 N 0.000000 7 N 5.123248 0.000000 8 N 6.966958 2.255921 0.000000 9 N 7.609297 10.662014 12.728336 0.000000 10 C 3.196868 2.982172 4.422463 10.314468 0.000000 11 C 2.488810 4.473414 5.861958 10.037556 1.558843 12 C 3.531592 2.428275 3.602873 10.315699 1.548873 13 C 4.647626 3.362545 4.199146 11.763735 1.535953 14 C 3.030277 5.405336 6.924747 10.114380 2.552557 15 C 1.295841 4.929168 6.480044 8.866181 2.545081 16 C 5.505682 4.192938 4.365736 12.868673 2.575227 17 C 5.470864 3.661789 4.526979 12.153419 2.547004 18 C 1.378657 6.015837 7.783846 6.865633 4.403984 19 C 6.838546 5.090154 4.839065 14.168268 3.864704 20 C 6.810287 4.649923 4.984844 13.510648 3.841250 21 C 6.032594 2.199825 1.321741 12.260470 3.532342 22 C 2.313047 6.493343 7.966022 7.770659 4.786613 23 C 7.377583 5.257154 5.110970 14.436767 4.329321 24 C 2.455893 6.719862 8.645032 5.390210 5.504239 25 C 6.432716 1.322168 1.354817 11.766226 4.084403 26 C 3.735085 7.950701 9.790735 4.831919 6.807899 27 C 2.834376 6.439880 8.541367 4.834545 5.528389 28 C 4.871504 8.791631 10.712343 3.509036 7.897518 29 C 4.217334 7.447564 9.579562 3.511653 6.820451 30 C 5.066227 8.568854 10.617541 2.595382 7.904813 31 C 6.467816 9.696655 11.761175 1.159596 9.225218 32 H 3.327060 4.963990 5.975440 10.935990 2.141844 33 H 2.939629 2.716416 4.200945 9.323169 2.162221 34 H 3.962010 3.304029 3.918002 10.953315 2.197189 35 H 2.797692 5.326800 7.104824 9.325107 2.824425 36 H 4.063490 5.509308 6.830986 11.073179 2.769562 37 H 3.273872 6.411236 7.882824 10.187619 3.500166 38 H 3.758452 2.000432 4.091944 9.617292 1.934323 39 H 5.238101 3.568207 4.855861 11.447674 2.707788 40 H 7.574957 5.906938 5.355611 15.011253 4.726922 41 H 7.550543 5.241323 5.597602 13.919440 4.710249 42 H 6.354230 3.227512 2.150744 12.855850 3.921053 43 H 3.355155 7.339790 8.710832 7.737101 5.802865 44 H 7.158163 2.100995 2.148905 11.967369 4.924169 45 H 4.091561 8.409679 10.101461 5.634188 7.118718 46 H 2.460108 5.629521 7.798276 5.654423 4.721797 47 H 5.835912 9.771736 11.632168 3.488659 8.887332 48 H 4.849529 7.532349 9.720264 3.493003 7.131844 11 12 13 14 15 11 C 0.000000 12 C 2.550125 0.000000 13 C 2.525431 2.529382 0.000000 14 C 1.532051 3.908525 3.081934 0.000000 15 C 1.506999 2.891777 3.867127 2.493700 0.000000 16 C 3.173336 3.085536 1.393364 3.860692 4.490333 17 C 3.557242 3.645226 1.394744 3.617615 4.905823 18 C 3.671237 4.389493 5.883445 4.290806 2.217208 19 C 4.450866 4.387596 2.448592 4.881541 5.828535 20 C 4.735236 4.804730 2.437985 4.682796 6.160908 21 C 4.826878 2.529439 3.452603 6.031908 5.404293 22 C 3.915534 4.533796 6.174298 4.771385 2.436462 23 C 5.073103 5.078527 2.793476 5.202472 6.524762 24 C 4.936651 5.495209 7.011468 5.345918 3.583929 25 C 5.612040 3.472861 4.080405 6.529537 6.168846 26 C 6.158978 6.673969 8.317450 6.586789 4.723185 27 C 5.213564 5.677348 6.993821 5.423595 4.118754 28 C 7.350187 7.783588 9.412174 7.668548 5.971541 29 C 6.574502 6.944691 8.260425 6.690736 5.503690 30 C 7.530650 7.903107 9.389116 7.715717 6.299593 31 C 8.911070 9.225413 10.689877 9.028996 7.716979 32 H 1.093915 2.827664 2.628439 2.152589 2.111265 33 H 2.842781 1.091798 3.461450 4.175116 2.618569 34 H 2.742761 1.089182 2.866852 4.223781 3.052942 35 H 2.164462 4.178728 3.549810 1.090389 2.748344 36 H 2.171207 4.246998 2.712811 1.092620 3.446374 37 H 2.164359 4.705766 4.022879 1.092557 2.726854 38 H 3.222329 2.419092 2.721008 3.771392 3.750630 39 H 3.736873 3.885979 2.128283 3.605293 4.927329 40 H 5.167491 5.066121 3.424102 5.669232 6.472946 41 H 5.613983 5.715027 3.422372 5.378663 7.016136 42 H 4.981598 2.865612 3.745496 6.269660 5.554627 43 H 4.951056 5.404569 7.173366 5.815566 3.496362 44 H 6.468601 4.455883 4.879162 7.253594 7.021243 45 H 6.341383 6.895332 8.600985 6.865805 4.849123 46 H 4.563106 5.030024 6.129383 4.698733 3.712376 47 H 8.288570 8.710708 10.405161 8.628346 6.867706 48 H 7.039315 7.344384 8.494880 7.040652 6.135865 16 17 18 19 20 16 C 0.000000 17 C 2.369243 0.000000 18 C 6.623125 6.790853 0.000000 19 C 1.383644 2.782480 7.984792 0.000000 20 C 2.755005 1.390381 8.129129 2.423701 0.000000 21 C 3.490899 4.160372 6.817066 4.215076 4.793195 22 C 6.646263 7.273249 1.367406 8.000573 8.541753 23 C 2.365395 2.384831 8.629533 1.386183 1.385126 24 C 7.890265 7.761907 1.475679 9.244371 9.134830 25 C 4.664789 4.191100 7.298793 5.278931 4.852697 26 C 9.114690 9.126560 2.510834 10.480519 10.493961 27 C 8.058034 7.516495 2.481976 9.365491 8.895209 28 C 10.301038 10.112568 3.780937 11.659832 11.493169 29 C 9.374943 8.680324 3.761662 10.664373 10.047683 30 C 10.419962 9.915627 4.270287 11.745737 11.293625 31 C 11.766667 11.134132 5.706048 13.077510 12.501809 32 H 2.754564 3.834444 4.311243 3.979084 4.803399 33 H 4.136557 4.474203 3.595213 5.461210 5.726791 34 H 2.925583 4.168726 4.664886 4.208154 5.167973 35 H 4.584984 3.832109 4.099851 5.608443 4.993888 36 H 3.408071 2.989225 5.353561 4.192891 3.844699 37 H 4.580574 4.618026 4.323662 5.546457 5.574481 38 H 3.999762 2.889501 4.899751 5.050787 4.202794 39 H 3.348829 1.083064 6.578849 3.865486 2.147319 40 H 2.151818 3.864816 8.640100 1.082386 3.408773 41 H 3.838007 2.163553 8.896989 3.398402 1.083085 42 H 3.388376 4.641397 7.064182 4.039620 5.155077 43 H 7.562349 8.310186 2.211270 8.906172 9.565568 44 H 5.549886 4.731309 8.029101 6.046450 5.284270 45 H 9.255503 9.529812 2.741137 10.621621 10.869782 46 H 7.277512 6.542961 2.667862 8.542932 7.913442 47 H 11.242439 11.148875 4.656705 12.608840 12.527208 48 H 9.698924 8.749782 4.629156 10.934583 10.085027 21 22 23 24 25 21 C 0.000000 22 C 6.866285 0.000000 23 C 4.794532 8.835378 0.000000 24 C 7.815305 2.539719 9.776119 0.000000 25 C 2.088439 7.703722 5.338447 7.996298 0.000000 26 C 8.936502 3.036182 11.083903 1.399904 9.193601 27 C 7.883078 3.763363 9.709714 1.399809 7.702274 28 C 9.962656 4.416396 12.180004 2.421233 10.007104 29 C 9.026331 4.947034 10.938594 2.420749 8.651502 30 C 10.004788 5.212091 12.116442 2.794830 9.762749 31 C 11.234435 6.624078 13.387330 4.230616 10.839915 32 H 4.831027 4.224231 4.835920 5.693095 5.969406 33 H 3.243560 3.828843 6.113560 4.583601 3.882296 34 H 2.647307 4.487348 5.156851 5.919308 4.135002 35 H 6.336417 4.873540 5.751255 4.903291 6.507746 36 H 6.022726 5.793431 4.350012 6.404934 6.493069 37 H 6.910479 4.662840 5.961689 5.391828 7.550985 38 H 3.710705 5.646486 5.099555 5.567633 3.194778 39 H 4.617535 7.252108 3.371126 7.379419 4.216212 40 H 4.696714 8.505637 2.160664 9.964101 6.000523 41 H 5.605473 9.412616 2.143002 9.806178 5.338046 42 H 1.080396 6.908740 4.872919 8.182672 3.147898 43 H 7.603231 1.079779 9.804617 2.944215 8.506055 44 H 3.132252 8.544697 5.901372 8.590843 1.080245 45 H 9.153405 2.749488 11.339710 2.161290 9.635277 46 H 7.197156 4.021006 8.792360 2.144870 6.899434 47 H 10.862005 5.081867 13.177199 3.404613 10.967807 48 H 9.295321 5.885349 11.078665 3.404184 8.682246 26 27 28 29 30 26 C 0.000000 27 C 2.412889 0.000000 28 C 1.385554 2.787972 0.000000 29 C 2.786752 1.386015 2.424063 0.000000 30 C 2.408420 2.409104 1.399442 1.398944 0.000000 31 C 3.720771 3.722462 2.454260 2.455604 1.435787 32 H 6.807418 6.140184 8.074992 7.518494 8.387754 33 H 5.724164 4.787672 6.793675 6.022868 6.923217 34 H 6.984410 6.322529 8.188916 7.630338 8.474949 35 H 6.201230 4.735426 7.148620 5.915309 7.027852 36 H 7.666904 6.401263 8.731211 7.638109 8.720869 37 H 6.497949 5.640162 7.608913 6.886692 7.780797 38 H 6.925022 5.150199 7.761166 6.221909 7.457666 39 H 8.772162 6.956440 9.650506 8.027711 9.321630 40 H 11.142430 10.192729 12.370480 11.518811 12.544925 41 H 11.187887 9.439701 12.114611 10.513794 11.810069 42 H 9.236085 8.417033 10.345282 9.618750 10.520551 43 H 2.934294 4.300414 4.263912 5.302089 5.288580 44 H 9.791061 8.146854 10.496869 8.976387 10.125844 45 H 1.084564 3.401229 2.132581 3.871144 3.385774 46 H 3.390720 1.083650 3.871543 2.148512 3.395672 47 H 2.147950 3.872007 1.084060 3.405497 2.155640 48 H 3.870866 2.148117 3.405454 1.084126 2.154938 31 32 33 34 35 31 C 0.000000 32 H 9.794279 0.000000 33 H 8.236179 3.322810 0.000000 34 H 9.838494 2.599253 1.779409 0.000000 35 H 8.276662 3.058776 4.259728 4.719438 0.000000 36 H 10.007071 2.497096 4.737583 4.538258 1.776551 37 H 9.099252 2.478853 4.892913 4.857045 1.774762 38 H 8.622477 4.034536 2.556535 3.475468 3.465895 39 H 10.471318 4.284330 4.507744 4.623174 3.500392 40 H 13.903347 4.514611 6.141132 4.682253 6.489221 41 H 12.954848 5.776567 6.575570 6.169581 5.545158 42 H 11.798972 4.751354 3.639410 2.544201 6.733775 43 H 6.629535 5.160929 4.660651 5.261606 5.931852 44 H 11.107218 6.906982 4.771505 5.186518 7.116570 45 H 4.584816 6.836139 5.984708 7.039762 6.638969 46 H 4.601271 5.572504 4.242472 5.788229 3.923916 47 H 2.673344 8.952637 7.710426 9.048238 8.151962 48 H 2.675254 8.047860 6.473344 8.134844 6.156548 36 37 38 39 40 36 H 0.000000 37 H 1.773180 0.000000 38 H 3.968740 4.807156 0.000000 39 H 3.111811 4.660392 2.414439 0.000000 40 H 5.010015 6.209509 6.026083 4.947790 0.000000 41 H 4.498934 6.267467 4.753481 2.497873 4.296042 42 H 6.249310 7.041267 4.525816 5.268576 4.288781 43 H 6.833424 5.630993 6.634177 8.310264 9.343481 44 H 7.179834 8.307815 3.719976 4.594662 6.798265 45 H 7.953794 6.667213 7.480678 9.285755 11.195892 46 H 5.599188 5.073746 4.192090 5.927512 9.422317 47 H 9.703470 8.499775 8.807888 10.712261 13.282439 48 H 7.902480 7.328940 6.276041 7.991992 11.846242 41 42 43 44 45 41 H 0.000000 42 H 6.057247 0.000000 43 H 10.455592 7.577765 0.000000 44 H 5.572021 4.163247 9.349835 0.000000 45 H 11.632898 9.330635 2.299802 10.314149 0.000000 46 H 8.414444 7.799526 4.763256 7.315161 4.292620 47 H 13.168679 11.198365 4.723304 11.467127 2.457615 48 H 10.448508 9.981615 6.318257 8.883982 4.955222 46 47 48 46 H 0.000000 47 H 4.955585 0.000000 48 H 2.482255 4.299401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832766 0.0629146 0.0598424 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7441766708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7020032544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000018 0.000022 -0.000006 Rot= 1.000000 0.000016 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2803 2461. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702713 A.U. after 6 cycles NFock= 6 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 -0.000001155 -0.000001998 -0.000005020 2 9 0.000000745 -0.000000933 0.000001628 3 9 -0.000009407 0.000000528 -0.000002906 4 8 -0.000000500 -0.000003817 -0.000002029 5 7 -0.000009997 0.000010245 0.000010324 6 7 -0.000002636 -0.000000976 0.000005567 7 7 0.000000798 0.000004061 0.000000719 8 7 0.000000134 -0.000004071 -0.000000791 9 7 -0.000007424 0.000006496 0.000009213 10 6 0.000000918 -0.000003647 0.000001284 11 6 0.000004021 0.000007120 -0.000003645 12 6 -0.000001177 -0.000007661 -0.000008372 13 6 -0.000003606 -0.000001427 0.000002374 14 6 -0.000001868 0.000004372 0.000000690 15 6 -0.000001910 0.000000039 -0.000001776 16 6 0.000008751 -0.000000782 -0.000003033 17 6 0.000003982 0.000003050 0.000002810 18 6 0.000005166 -0.000001873 0.000000338 19 6 -0.000012781 0.000000916 -0.000008566 20 6 -0.000005691 -0.000001482 -0.000000557 21 6 0.000005298 -0.000004749 -0.000001893 22 6 -0.000000162 0.000002412 -0.000002771 23 6 0.000015329 0.000001345 0.000007235 24 6 0.000002070 -0.000002449 -0.000002640 25 6 0.000004397 -0.000002010 0.000005233 26 6 -0.000004290 0.000000649 -0.000007565 27 6 -0.000000906 -0.000001521 0.000009644 28 6 -0.000005349 0.000002915 -0.000008418 29 6 0.000004580 0.000001241 0.000002716 30 6 -0.000003119 0.000004071 0.000011210 31 6 0.000013901 -0.000009336 -0.000018094 32 1 0.000001193 -0.000005645 0.000001045 33 1 0.000001502 -0.000000220 0.000000201 34 1 -0.000000538 0.000000638 0.000001090 35 1 -0.000000820 0.000000524 -0.000000427 36 1 -0.000002218 0.000000139 -0.000003158 37 1 0.000001126 -0.000001200 -0.000003753 38 1 0.000005342 0.000003304 0.000001842 39 1 -0.000001982 0.000001287 0.000000578 40 1 0.000002677 -0.000000550 -0.000000485 41 1 0.000000409 0.000002302 0.000001540 42 1 -0.000001773 0.000000258 0.000004243 43 1 0.000000441 -0.000001442 -0.000001061 44 1 -0.000001695 0.000001506 0.000003617 45 1 -0.000000506 -0.000003693 0.000002911 46 1 -0.000002180 0.000000644 -0.000001948 47 1 0.000000317 -0.000000437 -0.000000184 48 1 0.000000594 0.000001857 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018094 RMS 0.000004660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016431 RMS 0.000002543 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= -8.98D-09 DEPred=-1.32D-08 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.67D-03 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00133 0.00330 0.00498 0.00643 0.00668 Eigenvalues --- 0.00873 0.01011 0.01269 0.01507 0.01651 Eigenvalues --- 0.01670 0.01771 0.01804 0.02001 0.02091 Eigenvalues --- 0.02099 0.02152 0.02159 0.02183 0.02189 Eigenvalues --- 0.02191 0.02203 0.02214 0.02216 0.02218 Eigenvalues --- 0.02244 0.02253 0.02278 0.02288 0.02296 Eigenvalues --- 0.02382 0.02488 0.02500 0.02521 0.02822 Eigenvalues --- 0.03094 0.03837 0.04861 0.04934 0.05176 Eigenvalues --- 0.05561 0.05631 0.05690 0.05997 0.06467 Eigenvalues --- 0.07377 0.07893 0.07973 0.09298 0.12643 Eigenvalues --- 0.14928 0.15544 0.15922 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16036 0.16087 0.16142 0.16315 0.17024 Eigenvalues --- 0.17618 0.18798 0.20797 0.21976 0.22276 Eigenvalues --- 0.22779 0.23194 0.23491 0.23905 0.24139 Eigenvalues --- 0.24440 0.24635 0.24817 0.24982 0.25001 Eigenvalues --- 0.25085 0.25247 0.25848 0.26084 0.27181 Eigenvalues --- 0.27276 0.28715 0.29059 0.29971 0.30517 Eigenvalues --- 0.31405 0.32671 0.32905 0.33976 0.34511 Eigenvalues --- 0.34580 0.34637 0.34724 0.34893 0.35163 Eigenvalues --- 0.35427 0.35482 0.35491 0.35580 0.35664 Eigenvalues --- 0.35680 0.35768 0.35977 0.36051 0.36263 Eigenvalues --- 0.36526 0.40183 0.40759 0.41981 0.42615 Eigenvalues --- 0.43114 0.44005 0.45038 0.45835 0.46507 Eigenvalues --- 0.46762 0.46895 0.47606 0.47729 0.47779 Eigenvalues --- 0.48324 0.49188 0.49525 0.50458 0.52440 Eigenvalues --- 0.53138 0.53429 0.55272 0.56990 0.61263 Eigenvalues --- 0.62216 0.65611 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.65307394D-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: 1.52698 -0.52698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022507 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00003 0.00000 0.00003 3.30121 R2 3.24445 0.00000 -0.00001 0.00000 -0.00001 3.24444 R3 2.55839 0.00000 0.00001 0.00000 0.00001 2.55840 R4 2.53099 0.00001 -0.00001 0.00001 -0.00000 2.53099 R5 2.65473 0.00000 -0.00002 0.00000 -0.00002 2.65471 R6 1.83740 0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55676 0.00000 -0.00001 0.00000 -0.00001 2.55675 R8 2.73744 0.00001 -0.00000 0.00001 0.00000 2.73744 R9 2.53557 -0.00001 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00001 2.44878 R11 2.60528 0.00000 0.00001 0.00000 0.00002 2.60530 R12 2.49854 -0.00000 -0.00000 -0.00000 -0.00001 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00001 0.00000 0.00001 2.56025 R15 2.19132 -0.00001 0.00000 -0.00000 0.00000 2.19132 R16 2.94579 -0.00000 0.00002 -0.00001 0.00002 2.94580 R17 2.92695 -0.00000 0.00000 0.00000 0.00000 2.92695 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89516 -0.00000 -0.00001 -0.00000 -0.00002 2.89514 R20 2.84782 -0.00000 -0.00001 -0.00001 -0.00001 2.84780 R21 2.06720 0.00000 -0.00001 0.00000 -0.00000 2.06720 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05825 R24 2.63308 -0.00000 -0.00001 -0.00001 -0.00001 2.63306 R25 2.63568 -0.00000 0.00001 0.00000 0.00001 2.63569 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06054 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06463 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61471 0.00001 0.00000 0.00001 0.00001 2.61472 R30 2.62744 0.00000 -0.00001 0.00000 -0.00001 2.62743 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58402 -0.00000 -0.00001 -0.00001 -0.00001 2.58401 R33 2.78863 -0.00000 -0.00001 -0.00000 -0.00001 2.78862 R34 2.61951 -0.00001 -0.00000 -0.00001 -0.00001 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61751 -0.00000 0.00001 -0.00000 0.00001 2.61752 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04165 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64544 -0.00001 -0.00000 -0.00001 -0.00001 2.64543 R41 2.64526 -0.00001 -0.00000 -0.00001 -0.00001 2.64525 R42 2.04137 0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00001 0.00000 0.00001 2.61833 R44 2.04953 0.00000 -0.00000 0.00001 0.00000 2.04953 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61919 R46 2.04780 0.00000 0.00000 0.00000 0.00001 2.04781 R47 2.64456 -0.00001 -0.00001 -0.00001 -0.00001 2.64455 R48 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04857 R49 2.64362 -0.00000 0.00001 -0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 R51 2.71324 0.00001 -0.00000 0.00001 0.00001 2.71325 A1 1.56029 0.00000 -0.00001 0.00000 -0.00001 1.56028 A2 1.87669 0.00000 0.00001 0.00002 0.00003 1.87673 A3 2.09665 -0.00000 0.00000 -0.00001 -0.00001 2.09664 A4 1.91008 0.00000 0.00000 0.00001 0.00001 1.91009 A5 2.26913 -0.00000 0.00001 0.00000 0.00002 2.26914 A6 1.95405 0.00000 -0.00001 0.00001 0.00000 1.95405 A7 1.79093 -0.00000 0.00001 -0.00001 0.00000 1.79093 A8 1.79007 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87523 -0.00000 0.00001 -0.00002 -0.00001 1.87522 A10 1.90158 0.00000 0.00000 0.00001 0.00001 1.90160 A11 1.93012 0.00000 -0.00001 0.00002 0.00001 1.93012 A12 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92484 A13 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 A14 1.92261 -0.00000 -0.00000 -0.00001 -0.00001 1.92260 A15 1.94330 -0.00000 0.00000 -0.00001 -0.00001 1.94329 A16 1.95853 -0.00000 -0.00002 -0.00001 -0.00002 1.95850 A17 1.85640 0.00000 -0.00001 0.00002 0.00001 1.85641 A18 1.92471 0.00001 -0.00000 0.00002 0.00002 1.92473 A19 1.90195 -0.00000 0.00001 -0.00001 0.00000 1.90195 A20 1.87569 -0.00000 0.00002 -0.00001 0.00001 1.87570 A21 1.93311 0.00001 -0.00001 0.00003 0.00002 1.93313 A22 1.89771 -0.00000 -0.00001 -0.00001 -0.00002 1.89770 A23 1.87887 -0.00000 0.00002 -0.00002 0.00000 1.87888 A24 1.89712 -0.00000 0.00001 0.00001 0.00002 1.89713 A25 1.94787 -0.00000 -0.00000 -0.00001 -0.00001 1.94786 A26 1.90848 0.00000 -0.00001 -0.00000 -0.00001 1.90847 A27 2.14675 -0.00000 0.00002 -0.00000 0.00002 2.14677 A28 2.10535 0.00000 -0.00001 0.00000 -0.00001 2.10534 A29 2.03109 -0.00000 -0.00001 -0.00000 -0.00001 2.03107 A30 1.92179 -0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00001 1.92881 A32 1.91942 0.00000 -0.00000 0.00001 0.00001 1.91943 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89862 -0.00000 -0.00000 -0.00001 -0.00001 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00001 -0.00001 1.98574 A37 2.11460 -0.00000 -0.00000 -0.00000 -0.00000 2.11460 A38 2.18283 0.00000 0.00000 0.00001 0.00001 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00001 -0.00000 -0.00002 2.04185 A41 2.15906 0.00000 0.00001 0.00000 0.00002 2.15908 A42 2.13236 -0.00000 0.00000 -0.00000 0.00000 2.13236 A43 2.05682 0.00000 0.00000 0.00000 0.00001 2.05683 A44 2.09398 -0.00000 -0.00001 -0.00000 -0.00001 2.09397 A45 2.00311 -0.00000 0.00000 -0.00001 -0.00000 2.00311 A46 2.07145 0.00000 0.00000 0.00000 0.00001 2.07146 A47 2.20852 0.00000 -0.00001 0.00000 -0.00000 2.20852 A48 2.04720 -0.00000 -0.00000 -0.00000 -0.00001 2.04719 A49 2.11247 -0.00000 0.00000 -0.00001 -0.00000 2.11247 A50 2.12351 0.00000 0.00000 0.00001 0.00001 2.12352 A51 2.06757 0.00000 0.00001 0.00000 0.00001 2.06758 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 -0.00001 -0.00000 -0.00001 2.09462 A54 1.92904 -0.00000 -0.00000 -0.00001 -0.00001 1.92903 A55 2.14078 0.00000 -0.00003 0.00001 -0.00002 2.14076 A56 2.21335 -0.00000 0.00003 -0.00000 0.00003 2.21338 A57 1.92155 -0.00000 0.00001 0.00000 0.00001 1.92156 A58 2.11197 0.00000 0.00000 0.00000 0.00000 2.11198 A59 2.24957 -0.00000 -0.00001 -0.00000 -0.00002 2.24955 A60 2.06889 0.00000 0.00001 0.00000 0.00001 2.06891 A61 2.08520 -0.00000 -0.00000 -0.00000 -0.00001 2.08519 A62 2.12909 0.00000 -0.00001 0.00000 -0.00001 2.12909 A63 2.12289 -0.00000 0.00000 -0.00000 0.00000 2.12289 A64 2.08254 0.00000 -0.00001 0.00001 -0.00000 2.08254 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00001 0.00000 -0.00001 2.00449 A67 2.12328 0.00000 0.00000 0.00001 0.00001 2.12329 A68 2.15539 -0.00000 0.00000 -0.00001 -0.00000 2.15539 A69 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10082 -0.00000 -0.00001 -0.00000 -0.00001 2.10082 A71 2.07496 0.00000 0.00001 0.00000 0.00001 2.07497 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07539 0.00000 -0.00001 0.00000 -0.00000 2.07539 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08943 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A78 2.09045 0.00000 -0.00001 0.00000 -0.00001 2.09045 A79 2.10033 -0.00000 0.00001 0.00000 0.00001 2.10034 A80 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09524 -0.00000 0.00001 -0.00001 0.00000 2.09524 A82 2.09272 0.00000 -0.00001 0.00001 0.00000 2.09272 A83 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14065 -0.00000 0.00011 -0.00025 -0.00014 3.14051 A85 3.14108 -0.00002 0.00021 -0.00066 -0.00045 3.14063 D1 0.00688 0.00000 -0.00003 0.00001 -0.00002 0.00686 D2 -3.13934 0.00000 0.00000 0.00004 0.00004 -3.13930 D3 -0.00584 -0.00000 0.00003 -0.00004 -0.00001 -0.00585 D4 3.12246 -0.00000 -0.00001 -0.00001 -0.00001 3.12244 D5 -2.83044 0.00000 0.00007 0.00015 0.00022 -2.83022 D6 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-3.13863 -0.00000 -0.00000 -0.00001 -0.00001 -3.13864 D115 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D116 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D117 -0.00198 0.00000 -0.00000 0.00001 0.00001 -0.00197 D118 -3.14042 0.00000 0.00000 0.00003 0.00003 -3.14039 D119 3.13283 0.00000 -0.00001 0.00001 -0.00001 3.13283 D120 -0.00560 0.00000 -0.00001 0.00002 0.00001 -0.00559 D121 0.00373 -0.00000 0.00001 -0.00001 -0.00001 0.00373 D122 -3.14102 -0.00000 0.00000 -0.00003 -0.00002 -3.14104 D123 -3.13940 -0.00000 0.00001 -0.00001 0.00000 -3.13939 D124 -0.00096 -0.00000 0.00001 -0.00002 -0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001206 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-7.875621D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751510 -1.717810 2.594804 2 9 0 -3.548991 -0.959739 1.777123 3 9 0 -6.994179 -0.946924 -1.385302 4 8 0 -0.814745 0.224349 -1.276558 5 7 0 -2.100853 2.015135 0.698692 6 7 0 1.550588 -1.061459 0.252410 7 7 0 -1.835525 2.723334 -0.423180 8 7 0 -3.640737 3.569277 0.632644 9 7 0 8.615133 1.016208 -1.665320 10 6 0 -1.510280 -0.227853 -0.142872 11 6 0 -0.881209 -1.590455 0.278562 12 6 0 -1.349872 0.812057 0.993732 13 6 0 -2.997599 -0.431949 -0.467496 14 6 0 -0.814191 -2.562935 -0.903362 15 6 0 0.483948 -1.421633 0.894087 16 6 0 -3.942811 -0.783990 0.493798 17 6 0 -3.470311 -0.264450 -1.768961 18 6 0 2.651065 -0.991395 1.079913 19 6 0 -5.287184 -0.962561 0.219459 20 6 0 -4.810619 -0.434223 -2.097444 21 6 0 -3.184142 2.525997 1.303531 22 6 0 2.406312 -1.310259 2.386895 23 6 0 -5.698069 -0.780205 -1.091802 24 6 0 3.944703 -0.575524 0.504446 25 6 0 -2.785577 3.642824 -0.415613 26 6 0 5.143150 -0.716193 1.214132 27 6 0 3.977253 -0.024398 -0.781887 28 6 0 6.345842 -0.306660 0.661326 29 6 0 5.175219 0.386544 -1.344956 30 6 0 6.365560 0.248631 -0.623072 31 6 0 7.609773 0.673009 -1.200424 32 1 0 -1.538269 -2.008849 1.046588 33 1 0 -0.293236 1.071649 1.084059 34 1 0 -1.708765 0.423895 1.946014 35 1 0 -0.148216 -2.172053 -1.673190 36 1 0 -1.807159 -2.710150 -1.334829 37 1 0 -0.434970 -3.531409 -0.568797 38 1 0 -0.996264 1.174818 -1.371676 39 1 0 -2.754064 -0.000642 -2.537349 40 1 0 -5.985322 -1.232031 1.001474 41 1 0 -5.166212 -0.301851 -3.111891 42 1 0 -3.591862 2.113441 2.215025 43 1 0 3.089824 -1.315837 3.222781 44 1 0 -2.856209 4.391430 -1.191196 45 1 0 5.145675 -1.161090 2.203245 46 1 0 3.049077 0.077570 -1.331793 47 1 0 7.270587 -0.420018 1.215564 48 1 0 5.193822 0.815192 -2.340565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442700 0.000000 3 F 8.742495 4.676582 0.000000 4 O 4.605712 4.266513 6.290399 0.000000 5 N 5.066172 3.479942 6.087812 2.960169 0.000000 6 N 2.560495 5.323609 8.701050 3.096102 4.795584 7 N 5.960263 4.619775 6.403763 2.831108 1.352974 8 N 7.148090 4.672284 5.976099 4.777010 2.188826 9 N 9.352010 12.795339 15.734768 9.471049 11.019019 10 C 3.851043 2.894543 5.668673 1.404813 2.467388 11 C 2.836718 3.124188 6.367965 2.390884 3.829402 12 C 3.657795 2.930715 6.372757 2.405406 1.448592 13 C 5.008686 2.370845 4.132822 2.418711 2.855235 14 C 3.924643 4.151429 6.405936 2.812158 5.018048 15 C 1.746926 4.154239 7.832200 3.017873 4.304736 16 C 5.227130 1.353848 3.587258 3.733055 3.357065 17 C 6.243274 3.614461 3.609793 2.744707 3.627841 18 C 2.535919 6.239215 9.955401 4.363809 5.636070 19 C 6.532878 2.334018 2.342933 4.863079 4.387373 20 C 7.389321 4.108545 2.353283 4.132140 4.600060 21 C 5.930147 3.536631 5.814412 4.191477 1.341762 22 C 1.716885 5.996693 10.135617 5.113816 5.850027 23 C 7.487806 3.589080 1.339343 4.989000 4.894870 24 C 3.983830 7.610702 11.107126 5.144329 6.580122 25 C 7.092954 5.155044 6.302254 4.038735 2.088035 26 C 4.711262 8.713759 12.414711 6.525693 7.758957 27 C 4.967404 8.004233 11.026671 4.823879 6.579907 28 C 6.084919 9.978940 13.511284 7.437162 8.760069 29 C 6.286431 9.363316 12.242304 5.992549 7.731108 30 C 6.763074 10.272265 13.434768 7.210022 8.749157 31 C 8.194848 11.664033 14.694685 8.436799 9.985199 32 H 2.779346 2.382712 6.067020 3.302676 4.077988 33 H 3.339899 3.899592 7.421254 2.561718 2.075128 34 H 3.325775 2.308549 6.396282 3.350233 2.059513 35 H 4.385387 4.993960 6.960677 2.518794 5.193376 36 H 4.793072 3.972677 5.478749 3.098317 5.152648 37 H 3.834742 4.670541 7.097145 3.840687 5.928393 38 H 5.211044 4.581232 6.362151 0.972311 2.492523 39 H 6.448000 4.490707 4.494579 2.324042 3.868074 40 H 6.939711 2.571280 2.606872 5.834838 5.071968 41 H 8.342107 5.191404 2.595898 4.751905 5.411597 42 H 5.804101 3.104518 5.822710 4.844811 2.128858 43 H 2.454312 6.803719 11.093135 6.153200 6.664048 44 H 8.041906 6.158399 6.757107 4.641059 3.128740 45 H 4.446565 8.707430 12.660947 7.039536 8.053835 46 H 4.890845 7.367216 10.095516 3.867003 5.865050 47 H 6.788588 10.847576 14.509503 8.485191 9.696444 48 H 7.106906 9.825606 12.351719 6.130586 7.993075 6 7 8 9 10 6 N 0.000000 7 N 5.123167 0.000000 8 N 6.966933 2.255919 0.000000 9 N 7.609348 10.661775 12.728124 0.000000 10 C 3.196883 2.982258 4.422496 10.314530 0.000000 11 C 2.488807 4.473470 5.862013 10.037623 1.558852 12 C 3.531613 2.428266 3.602875 10.315694 1.548874 13 C 4.647640 3.362765 4.199255 11.763821 1.535954 14 C 3.030251 5.405399 6.924789 10.114495 2.552546 15 C 1.295838 4.929087 6.480012 8.866217 2.545061 16 C 5.505696 4.193187 4.365943 12.868739 2.575236 17 C 5.470886 3.662036 4.527054 12.153550 2.547004 18 C 1.378666 6.015645 7.783736 6.865630 4.403974 19 C 6.838567 5.090457 4.839325 14.168357 3.864723 20 C 6.810300 4.650216 4.984979 13.510784 3.841247 21 C 6.032609 2.199827 1.321742 12.260360 3.532362 22 C 2.313048 6.493041 7.965807 7.770608 4.786545 23 C 7.377604 5.257479 5.111196 14.436889 4.329335 24 C 2.455899 6.719672 8.644924 5.390214 5.504247 25 C 6.432641 1.322164 1.354824 11.765929 4.084472 26 C 3.735052 7.950663 9.790815 4.831887 6.807941 27 C 2.834425 6.439494 8.541028 4.834589 5.528358 28 C 4.871488 8.791575 10.712398 3.508981 7.897569 29 C 4.217373 7.447200 9.579236 3.511712 6.820438 30 C 5.066237 8.568658 10.617414 2.595387 7.904839 31 C 6.467830 9.696473 11.761057 1.159596 9.225255 32 H 3.327057 4.964084 5.975551 10.936041 2.141856 33 H 2.939639 2.716337 4.200915 9.323154 2.162235 34 H 3.962064 3.304023 3.918021 10.953330 2.197183 35 H 2.797729 5.326758 7.104748 9.325308 2.824359 36 H 4.063493 5.509505 6.831117 11.073353 2.769602 37 H 3.273755 6.411284 7.882902 10.187617 3.500169 38 H 3.758330 2.000476 4.091939 9.617190 1.934337 39 H 5.238141 3.568399 4.855859 11.447840 2.707793 40 H 7.574968 5.907230 5.355901 15.011317 4.726934 41 H 7.550559 5.241601 5.597700 13.919602 4.710243 42 H 6.354262 3.227508 2.150762 12.855805 3.921010 43 H 3.355154 7.339413 8.710545 7.736989 5.802782 44 H 7.158062 2.100997 2.148909 11.966979 4.924255 45 H 4.091494 8.409756 10.101692 5.634142 7.118772 46 H 2.460193 5.628941 7.797733 5.654491 4.721710 47 H 5.835880 9.771766 11.632337 3.488559 8.887401 48 H 4.849587 7.531872 9.719794 3.493097 7.131815 11 12 13 14 15 11 C 0.000000 12 C 2.550132 0.000000 13 C 2.525439 2.529376 0.000000 14 C 1.532042 3.908515 3.081940 0.000000 15 C 1.506992 2.891746 3.867111 2.493703 0.000000 16 C 3.173345 3.085552 1.393357 3.860694 4.490324 17 C 3.557258 3.645216 1.394749 3.617633 4.905819 18 C 3.671239 4.389460 5.883440 4.290818 2.217213 19 C 4.450883 4.387619 2.448603 4.881556 5.828537 20 C 4.735244 4.804722 2.437986 4.682807 6.160898 21 C 4.826928 2.529449 3.452648 6.031938 5.404286 22 C 3.915530 4.533657 6.174239 4.771439 2.436466 23 C 5.073120 5.078540 2.793489 5.202490 6.524762 24 C 4.936652 5.495207 7.011480 5.345915 3.583929 25 C 5.612103 3.472858 4.080615 6.529603 6.168779 26 C 6.158939 6.674088 8.317479 6.586665 4.723159 27 C 5.213610 5.677212 6.993818 5.423731 4.118778 28 C 7.350164 7.783703 9.412217 7.668449 5.971528 29 C 6.574545 6.944590 8.260437 6.690849 5.503711 30 C 7.530660 7.903125 9.389150 7.715717 6.299596 31 C 8.911085 9.225447 10.689923 9.028995 7.716986 32 H 1.093914 2.827685 2.628442 2.152581 2.111266 33 H 2.842768 1.091799 3.461460 4.175097 2.618503 34 H 2.742781 1.089181 2.866808 4.223785 3.052951 35 H 2.164456 4.178679 3.549738 1.090388 2.748394 36 H 2.171205 4.247028 2.712861 1.092622 3.446377 37 H 2.164359 4.705767 4.022932 1.092558 2.726828 38 H 3.222306 2.419046 2.721137 3.771375 3.750502 39 H 3.736903 3.885971 2.128292 3.605325 4.927341 40 H 5.167498 5.066138 3.424104 5.669241 6.472939 41 H 5.613993 5.715014 3.422373 5.378679 7.016130 42 H 4.981603 2.865602 3.745407 6.269632 5.554624 43 H 4.951054 5.404395 7.173292 5.815637 3.496369 44 H 6.468675 4.455880 4.879418 7.253681 7.021164 45 H 6.341300 6.895531 8.601012 6.865579 4.849069 46 H 4.563189 5.029740 6.129348 4.699006 3.712416 47 H 8.288526 8.710885 10.405214 8.628185 6.867681 48 H 7.039387 7.344214 8.494889 7.040847 6.135900 16 17 18 19 20 16 C 0.000000 17 C 2.369231 0.000000 18 C 6.623122 6.790860 0.000000 19 C 1.383651 2.782481 7.984799 0.000000 20 C 2.754989 1.390377 8.129131 2.423695 0.000000 21 C 3.491025 4.160372 6.817015 4.215214 4.793220 22 C 6.646212 7.273208 1.367399 8.000535 8.541711 23 C 2.365391 2.384838 8.629542 1.386176 1.385131 24 C 7.890275 7.761932 1.475673 9.244391 9.134849 25 C 4.665072 4.191324 7.298607 5.279292 4.853005 26 C 9.114722 9.126589 2.510824 10.480551 10.493977 27 C 8.058024 7.516525 2.481966 9.365502 8.895242 28 C 10.301082 10.112614 3.780933 11.659878 11.493203 29 C 9.374946 8.680366 3.761656 10.664396 10.047728 30 C 10.419991 9.915678 4.270280 11.745778 11.293672 31 C 11.766708 11.134196 5.706045 13.077563 12.501869 32 H 2.754574 3.834453 4.311246 3.979099 4.803401 33 H 4.136568 4.474225 3.595146 5.461232 5.726810 34 H 2.925556 4.168681 4.664900 4.208127 5.167922 35 H 4.584921 3.832028 4.099940 5.608385 4.993800 36 H 3.408075 2.989313 5.353584 4.192905 3.844761 37 H 4.580651 4.618085 4.323601 5.546559 5.574551 38 H 3.999882 2.889678 4.899569 5.050950 4.202982 39 H 3.348822 1.083063 6.578875 3.865486 2.147307 40 H 2.151820 3.864816 8.640095 1.082385 3.408770 41 H 3.837989 2.163548 8.896995 3.398391 1.083084 42 H 3.388346 4.641259 7.064179 4.039577 5.154934 43 H 7.562285 8.310131 2.211256 8.906122 9.565512 44 H 5.550214 4.731612 8.028873 6.046884 5.284689 45 H 9.255537 9.529826 2.741121 10.621646 10.869776 46 H 7.277469 6.542974 2.667849 8.542921 7.913467 47 H 11.242495 11.148923 4.656700 12.608893 12.527240 48 H 9.698920 8.749833 4.629151 10.934607 10.085087 21 22 23 24 25 21 C 0.000000 22 C 6.866128 0.000000 23 C 4.794624 8.835343 0.000000 24 C 7.815267 2.539704 9.776142 0.000000 25 C 2.088447 7.703428 5.338822 7.996102 0.000000 26 C 8.936643 3.036209 11.083928 1.399899 9.193575 27 C 7.882833 3.763306 9.709745 1.399804 7.701853 28 C 9.962780 4.416412 12.180045 2.421233 10.007050 29 C 9.026109 4.946988 10.938637 2.420750 8.651087 30 C 10.004749 5.212070 12.116491 2.794830 9.762525 31 C 11.234409 6.624063 13.387393 4.230620 10.839697 32 H 4.831122 4.224236 4.835929 5.693095 5.969524 33 H 3.243553 3.828633 6.113587 4.583586 3.882232 34 H 2.647330 4.487262 5.156814 5.919346 4.135010 35 H 6.336354 4.873663 5.751184 4.903366 6.507685 36 H 6.022811 5.793467 4.350049 6.404958 6.493268 37 H 6.910551 4.662886 5.961784 5.391720 7.551055 38 H 3.710690 5.646237 5.099747 5.567467 3.194800 39 H 4.617492 7.252086 3.371126 7.379464 4.216349 40 H 4.696874 8.505588 2.160663 9.964107 6.000893 41 H 5.605468 9.412580 2.143001 9.806201 5.338333 42 H 1.080397 6.908643 4.872822 8.182691 3.147914 43 H 7.603016 1.079780 9.804569 2.944185 8.505678 44 H 3.132259 8.544362 5.901852 8.590590 1.080245 45 H 9.153684 2.749561 11.339717 2.161281 9.635391 46 H 7.196717 4.020927 8.792379 2.144866 6.898812 47 H 10.862233 5.081900 13.177242 3.404610 10.967856 48 H 9.294976 5.885289 11.078718 3.404185 8.681691 26 27 28 29 30 26 C 0.000000 27 C 2.412880 0.000000 28 C 1.385562 2.787966 0.000000 29 C 2.786753 1.386017 2.424059 0.000000 30 C 2.408421 2.409104 1.399434 1.398946 0.000000 31 C 3.720778 3.722466 2.454259 2.455607 1.435791 32 H 6.807378 6.140224 8.074967 7.518531 8.387759 33 H 5.724298 4.787499 6.793806 6.022747 6.923238 34 H 6.984568 6.322436 8.189068 7.630275 8.475001 35 H 6.201186 4.735645 7.148598 5.915498 7.027926 36 H 7.666803 6.401440 8.731142 7.638273 8.720913 37 H 6.497668 5.640234 7.608655 6.886726 7.780672 38 H 6.924936 5.149936 7.761083 6.221679 7.457525 39 H 8.772207 6.956495 9.650568 8.027779 9.321702 40 H 11.142450 10.192725 12.370514 11.518818 12.544951 41 H 11.187900 9.439748 12.114644 10.513855 11.810124 42 H 9.236290 8.416848 10.345474 9.618593 10.520578 43 H 2.934346 4.300315 4.263935 5.301998 5.288534 44 H 9.790973 8.146365 10.496744 8.975889 10.125540 45 H 1.084565 3.401219 2.132596 3.871146 3.385779 46 H 3.390713 1.083653 3.871540 2.148515 3.395675 47 H 2.147955 3.871999 1.084058 3.405492 2.155632 48 H 3.870863 2.148122 3.405445 1.084123 2.154935 31 32 33 34 35 31 C 0.000000 32 H 9.794289 0.000000 33 H 8.236220 3.322797 0.000000 34 H 9.838560 2.599284 1.779402 0.000000 35 H 8.276731 3.058770 4.259701 4.719416 0.000000 36 H 10.007119 2.497053 4.737613 4.538265 1.776549 37 H 9.099119 2.478896 4.892868 4.857083 1.774756 38 H 8.622355 4.034539 2.556467 3.475429 3.465782 39 H 10.471403 4.284351 4.507779 4.623140 3.500320 40 H 13.903385 4.514616 6.141140 4.682220 6.489165 41 H 12.954916 5.776570 6.575591 6.169526 5.545070 42 H 11.799015 4.751396 3.639416 2.544207 6.733674 43 H 6.629493 5.160942 4.660398 5.261487 5.931992 44 H 11.106912 6.907114 4.771432 5.186526 7.116520 45 H 4.584829 6.836055 5.984935 7.040006 6.638830 46 H 4.601277 5.572574 4.242121 5.788006 3.924288 47 H 2.673341 8.952591 7.710628 9.048453 8.151881 48 H 2.675248 8.047923 6.473147 8.134715 6.156817 36 37 38 39 40 36 H 0.000000 37 H 1.773182 0.000000 38 H 3.968864 4.807103 0.000000 39 H 3.111931 4.660441 2.414614 0.000000 40 H 5.010008 6.209613 6.026231 4.947789 0.000000 41 H 4.499010 6.267538 4.753669 2.497856 4.296038 42 H 6.249292 7.041304 4.525766 5.268426 4.288769 43 H 6.833473 5.631074 6.633891 8.310226 9.343420 44 H 7.180081 8.307897 3.720021 4.594873 6.798711 45 H 7.953581 6.666800 7.480637 9.285781 11.195908 46 H 5.599502 5.073999 4.191697 5.927556 9.422290 47 H 9.703334 8.499430 8.807845 10.712323 13.282481 48 H 7.902739 7.329079 6.275767 7.992071 11.846249 41 42 43 44 45 41 H 0.000000 42 H 6.057082 0.000000 43 H 10.455542 7.577628 0.000000 44 H 5.572439 4.163263 9.349406 0.000000 45 H 11.632883 9.330982 2.299983 10.314205 0.000000 46 H 8.414493 7.799151 4.763127 7.314476 4.292608 47 H 13.168706 11.198666 4.723366 11.467106 2.457631 48 H 10.448591 9.981337 6.318141 8.883329 4.955221 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482266 4.299390 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832754 0.0629148 0.0598423 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7403287488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.6981556397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000005 0.000020 0.000008 Rot= 1.000000 0.000010 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702713 A.U. after 5 cycles NFock= 5 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 -0.000003957 -0.000003256 -0.000010774 2 9 0.000000799 -0.000001326 -0.000002519 3 9 -0.000009294 -0.000000207 -0.000001954 4 8 0.000002875 -0.000000331 -0.000005177 5 7 -0.000000147 0.000010167 0.000015121 6 7 0.000003117 -0.000002412 0.000005464 7 7 0.000000309 -0.000001618 -0.000006013 8 7 0.000004742 -0.000000089 0.000000631 9 7 -0.000009009 -0.000007020 -0.000001053 10 6 -0.000002376 -0.000004198 0.000007726 11 6 0.000000166 0.000011718 -0.000003130 12 6 -0.000000464 -0.000006202 -0.000007035 13 6 -0.000003371 0.000000378 -0.000005896 14 6 -0.000001037 -0.000000073 -0.000003244 15 6 0.000000806 0.000000170 0.000007243 16 6 0.000005026 -0.000001513 0.000007376 17 6 0.000005172 0.000002083 0.000003810 18 6 -0.000002783 -0.000000779 -0.000004542 19 6 -0.000006894 0.000000914 -0.000006351 20 6 -0.000009625 -0.000001581 0.000000219 21 6 -0.000000393 -0.000011655 -0.000009839 22 6 0.000003141 0.000000385 0.000001565 23 6 0.000016769 0.000003724 0.000001478 24 6 0.000002577 -0.000001281 -0.000002121 25 6 -0.000002266 -0.000000966 0.000011487 26 6 0.000001579 0.000002780 -0.000006086 27 6 -0.000001688 0.000001868 0.000002309 28 6 -0.000008489 -0.000002147 -0.000002567 29 6 0.000003017 -0.000002826 0.000006025 30 6 -0.000003206 -0.000004182 -0.000005061 31 6 0.000014243 0.000015719 0.000004534 32 1 0.000001232 -0.000005543 0.000002437 33 1 0.000001206 -0.000000918 -0.000000568 34 1 -0.000001507 0.000000264 0.000001346 35 1 -0.000000403 0.000000668 -0.000000302 36 1 -0.000001373 0.000000826 -0.000002302 37 1 -0.000000038 -0.000000412 -0.000003183 38 1 0.000002318 0.000003182 0.000001504 39 1 0.000000082 0.000001823 0.000001141 40 1 0.000002017 -0.000000759 0.000000169 41 1 0.000000461 0.000002214 0.000000795 42 1 -0.000002917 0.000003413 0.000003912 43 1 0.000000627 -0.000001112 -0.000001097 44 1 -0.000001228 0.000001370 0.000003760 45 1 -0.000000029 -0.000003233 0.000002585 46 1 -0.000000827 0.000000747 -0.000001482 47 1 0.000001410 -0.000001048 0.000000466 48 1 -0.000000372 0.000002273 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016769 RMS 0.000004723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012036 RMS 0.000002272 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= -4.68D-09 DEPred=-7.88D-09 R= 5.94D-01 Trust test= 5.94D-01 RLast= 1.25D-03 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00130 0.00322 0.00471 0.00568 0.00677 Eigenvalues --- 0.00828 0.01016 0.01275 0.01508 0.01657 Eigenvalues --- 0.01734 0.01792 0.01805 0.02035 0.02093 Eigenvalues --- 0.02100 0.02152 0.02159 0.02182 0.02189 Eigenvalues --- 0.02190 0.02210 0.02214 0.02216 0.02218 Eigenvalues --- 0.02248 0.02262 0.02278 0.02287 0.02296 Eigenvalues --- 0.02438 0.02498 0.02500 0.02607 0.02820 Eigenvalues --- 0.03794 0.04159 0.04891 0.05071 0.05499 Eigenvalues --- 0.05630 0.05689 0.05959 0.06093 0.06545 Eigenvalues --- 0.07411 0.07948 0.08162 0.09289 0.12706 Eigenvalues --- 0.14901 0.15682 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16043 0.16084 0.16231 0.16448 0.17035 Eigenvalues --- 0.17545 0.18936 0.20621 0.21991 0.22337 Eigenvalues --- 0.22780 0.23376 0.23621 0.24071 0.24176 Eigenvalues --- 0.24358 0.24733 0.24833 0.24977 0.25001 Eigenvalues --- 0.25022 0.25255 0.25893 0.26253 0.27052 Eigenvalues --- 0.27291 0.29034 0.29657 0.30008 0.30682 Eigenvalues --- 0.31404 0.32737 0.33202 0.34008 0.34514 Eigenvalues --- 0.34569 0.34642 0.34782 0.34898 0.35146 Eigenvalues --- 0.35468 0.35489 0.35531 0.35570 0.35649 Eigenvalues --- 0.35732 0.35806 0.35991 0.36064 0.36268 Eigenvalues --- 0.36624 0.40166 0.40457 0.41968 0.42607 Eigenvalues --- 0.43108 0.44206 0.45370 0.46128 0.46537 Eigenvalues --- 0.46763 0.47068 0.47601 0.47733 0.47929 Eigenvalues --- 0.48592 0.48937 0.49389 0.50077 0.52541 Eigenvalues --- 0.53245 0.53676 0.55371 0.57026 0.61052 Eigenvalues --- 0.62403 0.65425 1.29362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.74097019D-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: 0.92693 0.07307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016373 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30121 -0.00001 -0.00000 -0.00001 -0.00001 3.30120 R2 3.24444 0.00000 0.00000 0.00000 0.00000 3.24444 R3 2.55840 -0.00000 -0.00000 0.00000 0.00000 2.55840 R4 2.53099 0.00001 0.00000 0.00001 0.00001 2.53100 R5 2.65471 0.00001 0.00000 0.00001 0.00001 2.65472 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55675 0.00000 0.00000 0.00000 0.00000 2.55675 R8 2.73744 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60530 -0.00000 -0.00000 0.00000 -0.00000 2.60530 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56025 -0.00001 -0.00000 -0.00000 -0.00000 2.56024 R15 2.19132 -0.00001 -0.00000 -0.00000 -0.00000 2.19132 R16 2.94580 -0.00000 -0.00000 -0.00001 -0.00001 2.94579 R17 2.92695 -0.00000 -0.00000 -0.00001 -0.00001 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89514 0.00000 0.00000 -0.00000 0.00000 2.89514 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06720 0.00000 0.00000 0.00001 0.00001 2.06720 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05825 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63306 -0.00000 0.00000 -0.00001 -0.00001 2.63306 R25 2.63569 -0.00000 -0.00000 -0.00000 -0.00000 2.63569 R26 2.06054 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61472 0.00000 -0.00000 0.00001 0.00001 2.61473 R30 2.62743 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00001 -0.00001 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61752 -0.00000 -0.00000 -0.00000 -0.00000 2.61751 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64543 -0.00000 0.00000 -0.00001 -0.00000 2.64542 R41 2.64525 -0.00000 0.00000 -0.00001 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61833 -0.00000 -0.00000 -0.00000 -0.00000 2.61833 R44 2.04953 0.00000 -0.00000 0.00001 0.00001 2.04954 R45 2.61919 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 0.00000 -0.00001 -0.00001 2.64454 R48 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71325 0.00001 -0.00000 0.00001 0.00001 2.71326 A1 1.56028 0.00000 0.00000 0.00000 0.00000 1.56028 A2 1.87673 0.00000 -0.00000 0.00002 0.00002 1.87675 A3 2.09664 -0.00000 0.00000 -0.00002 -0.00002 2.09662 A4 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A5 2.26914 0.00000 -0.00000 0.00000 0.00000 2.26915 A6 1.95405 0.00000 -0.00000 0.00001 0.00001 1.95406 A7 1.79093 -0.00000 -0.00000 -0.00001 -0.00001 1.79092 A8 1.79008 0.00000 -0.00000 -0.00000 -0.00001 1.79007 A9 1.87522 -0.00000 0.00000 -0.00001 -0.00001 1.87521 A10 1.90160 0.00000 -0.00000 0.00001 0.00001 1.90161 A11 1.93012 0.00000 -0.00000 0.00001 0.00001 1.93014 A12 1.92484 0.00000 0.00000 0.00000 0.00000 1.92484 A13 1.90896 0.00000 -0.00000 0.00000 0.00000 1.90897 A14 1.92260 -0.00000 0.00000 -0.00002 -0.00002 1.92258 A15 1.94329 -0.00000 0.00000 -0.00002 -0.00002 1.94327 A16 1.95850 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85641 0.00000 -0.00000 0.00002 0.00002 1.85643 A18 1.92473 0.00000 -0.00000 0.00002 0.00002 1.92474 A19 1.90195 -0.00000 -0.00000 -0.00001 -0.00001 1.90194 A20 1.87570 -0.00000 -0.00000 -0.00001 -0.00001 1.87569 A21 1.93313 0.00000 -0.00000 0.00001 0.00001 1.93313 A22 1.89770 0.00000 0.00000 -0.00001 -0.00001 1.89769 A23 1.87888 -0.00000 -0.00000 -0.00001 -0.00001 1.87887 A24 1.89713 -0.00000 -0.00000 0.00001 0.00001 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A27 2.14677 -0.00001 -0.00000 -0.00001 -0.00001 2.14676 A28 2.10534 0.00000 0.00000 0.00001 0.00001 2.10535 A29 2.03107 0.00000 0.00000 0.00000 0.00000 2.03108 A30 1.92179 -0.00000 -0.00000 0.00000 0.00000 1.92180 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91943 0.00000 -0.00000 0.00001 0.00001 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90134 A34 1.89860 -0.00000 0.00000 -0.00001 -0.00001 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11460 -0.00000 0.00000 -0.00001 -0.00001 2.11460 A38 2.18284 0.00000 -0.00000 0.00001 0.00001 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A40 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A41 2.15908 -0.00000 -0.00000 -0.00000 -0.00000 2.15907 A42 2.13236 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05684 A44 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A45 2.00311 -0.00000 0.00000 -0.00001 -0.00001 2.00311 A46 2.07146 0.00000 -0.00000 -0.00000 -0.00000 2.07146 A47 2.20852 -0.00000 0.00000 0.00001 0.00001 2.20853 A48 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11247 -0.00000 0.00000 -0.00001 -0.00001 2.11246 A50 2.12352 0.00000 -0.00000 0.00001 0.00001 2.12353 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A54 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A55 2.14076 0.00001 0.00000 0.00001 0.00001 2.14077 A56 2.21338 -0.00001 -0.00000 -0.00001 -0.00002 2.21337 A57 1.92156 -0.00000 -0.00000 0.00000 0.00000 1.92157 A58 2.11198 0.00000 -0.00000 -0.00000 -0.00001 2.11197 A59 2.24955 0.00000 0.00000 0.00000 0.00001 2.24956 A60 2.06891 -0.00000 -0.00000 0.00000 -0.00000 2.06891 A61 2.08519 -0.00000 0.00000 -0.00001 -0.00000 2.08519 A62 2.12909 0.00000 0.00000 0.00001 0.00001 2.12909 A63 2.12289 -0.00000 -0.00000 0.00000 0.00000 2.12289 A64 2.08254 0.00000 0.00000 0.00001 0.00001 2.08254 A65 2.07775 -0.00000 -0.00000 -0.00001 -0.00001 2.07774 A66 2.00449 0.00000 0.00000 0.00001 0.00001 2.00450 A67 2.12329 0.00000 -0.00000 0.00001 0.00000 2.12330 A68 2.15539 -0.00000 0.00000 -0.00001 -0.00001 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A71 2.07497 -0.00000 -0.00000 -0.00001 -0.00001 2.07497 A72 2.10615 -0.00000 -0.00000 0.00000 0.00000 2.10616 A73 2.07539 0.00000 0.00000 0.00000 0.00000 2.07539 A74 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10164 A75 2.08943 0.00000 -0.00000 0.00001 0.00001 2.08943 A76 2.10083 -0.00000 0.00000 -0.00001 -0.00001 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09045 0.00000 0.00000 0.00000 0.00001 2.09045 A79 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09524 -0.00000 -0.00000 -0.00001 -0.00001 2.09523 A82 2.09272 0.00000 -0.00000 0.00001 0.00001 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14051 0.00001 0.00001 0.00005 0.00006 3.14057 A85 3.14063 0.00001 0.00003 0.00016 0.00020 3.14082 D1 0.00686 0.00000 0.00000 0.00004 0.00004 0.00691 D2 -3.13930 0.00000 -0.00000 0.00003 0.00003 -3.13927 D3 -0.00585 -0.00000 0.00000 -0.00005 -0.00005 -0.00590 D4 3.12244 -0.00000 0.00000 -0.00001 -0.00000 3.12244 D5 -2.83022 0.00000 -0.00002 0.00021 0.00019 -2.83003 D6 -0.74489 0.00000 -0.00002 0.00021 0.00020 -0.74470 D7 1.37066 0.00000 -0.00002 0.00020 0.00019 1.37084 D8 3.03593 0.00000 -0.00000 -0.00004 -0.00005 3.03588 D9 0.01145 0.00000 0.00000 0.00007 0.00007 0.01152 D10 -1.03246 -0.00000 0.00001 -0.00015 -0.00014 -1.03260 D11 1.05104 0.00000 0.00001 -0.00014 -0.00013 1.05091 D12 3.11680 0.00000 0.00001 -0.00014 -0.00013 3.11666 D13 1.96477 -0.00000 0.00000 -0.00029 -0.00029 1.96448 D14 -2.23492 -0.00000 -0.00000 -0.00028 -0.00028 -2.23520 D15 -0.16916 -0.00000 0.00000 -0.00028 -0.00028 -0.16945 D16 -0.01774 -0.00000 -0.00001 -0.00007 -0.00007 -0.01781 D17 3.12832 0.00000 0.00000 -0.00000 -0.00000 3.12832 D18 -3.02699 -0.00000 0.00000 0.00006 0.00007 -3.02693 D19 0.11907 0.00000 0.00001 0.00013 0.00014 0.11920 D20 -0.00579 -0.00000 -0.00000 -0.00003 -0.00003 -0.00582 D21 3.14059 -0.00000 0.00000 -0.00002 -0.00001 3.14057 D22 0.00112 -0.00000 0.00000 -0.00001 -0.00001 0.00111 D23 -3.12671 -0.00000 -0.00000 -0.00001 -0.00001 -3.12672 D24 -0.00183 -0.00000 -0.00000 -0.00005 -0.00005 -0.00189 D25 3.13405 -0.00000 -0.00000 -0.00002 -0.00002 3.13403 D26 0.01536 0.00000 0.00000 0.00003 0.00004 0.01539 D27 -3.13094 -0.00000 -0.00000 -0.00003 -0.00004 -3.13097 D28 -0.00835 -0.00000 -0.00000 0.00001 0.00001 -0.00833 D29 3.13907 -0.00000 -0.00000 -0.00002 -0.00002 3.13906 D30 -0.90483 -0.00000 -0.00000 -0.00004 -0.00004 -0.90487 D31 1.26217 0.00000 -0.00000 -0.00003 -0.00003 1.26214 D32 -2.97462 -0.00000 -0.00000 -0.00003 -0.00003 -2.97465 D33 -2.97525 -0.00000 -0.00000 -0.00005 -0.00005 -2.97530 D34 -0.80825 -0.00000 -0.00000 -0.00004 -0.00004 -0.80830 D35 1.23814 -0.00000 -0.00000 -0.00004 -0.00004 1.23810 D36 1.19097 0.00000 -0.00000 -0.00003 -0.00003 1.19094 D37 -2.92522 0.00000 -0.00000 -0.00002 -0.00002 -2.92524 D38 -0.87882 0.00000 -0.00000 -0.00002 -0.00002 -0.87884 D39 1.23651 0.00000 0.00000 -0.00004 -0.00003 1.23648 D40 -0.84732 0.00000 0.00000 -0.00004 -0.00003 -0.84736 D41 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95358 D42 -2.99245 0.00000 0.00000 -0.00004 -0.00003 -2.99248 D43 1.20690 -0.00000 0.00000 -0.00004 -0.00004 1.20686 D44 -0.89932 -0.00000 0.00000 -0.00004 -0.00004 -0.89936 D45 -0.88362 0.00000 0.00001 -0.00005 -0.00004 -0.88366 D46 -2.96746 -0.00000 0.00001 -0.00005 -0.00004 -2.96750 D47 1.20951 -0.00000 0.00000 -0.00005 -0.00005 1.20946 D48 -3.05912 -0.00000 0.00000 -0.00009 -0.00009 -3.05921 D49 0.07910 -0.00000 0.00000 -0.00012 -0.00012 0.07898 D50 1.16226 0.00000 0.00000 -0.00009 -0.00009 1.16217 D51 -1.98271 -0.00000 0.00000 -0.00012 -0.00012 -1.98282 D52 -0.95606 -0.00000 0.00000 -0.00008 -0.00008 -0.95614 D53 2.18216 -0.00000 0.00000 -0.00011 -0.00011 2.18205 D54 1.11769 0.00000 0.00001 -0.00002 -0.00001 1.11768 D55 -0.98368 0.00000 0.00001 -0.00002 -0.00001 -0.98369 D56 -3.07351 0.00000 0.00001 -0.00002 -0.00001 -3.07352 D57 -1.06827 -0.00000 0.00001 -0.00002 -0.00001 -1.06828 D58 3.11354 -0.00000 0.00001 -0.00002 -0.00001 3.11353 D59 1.02372 -0.00000 0.00001 -0.00002 -0.00001 1.02370 D60 -3.12322 0.00000 0.00001 -0.00001 0.00000 -3.12322 D61 1.05859 0.00000 0.00001 -0.00000 0.00000 1.05860 D62 -1.03123 0.00000 0.00001 -0.00001 0.00000 -1.03123 D63 1.92879 0.00000 0.00001 -0.00003 -0.00002 1.92877 D64 -1.21792 0.00000 0.00001 -0.00004 -0.00004 -1.21796 D65 -2.17712 -0.00000 0.00001 -0.00004 -0.00003 -2.17715 D66 0.95936 -0.00000 0.00001 -0.00005 -0.00004 0.95931 D67 -0.10605 -0.00000 0.00001 -0.00005 -0.00004 -0.10610 D68 3.03042 -0.00000 0.00001 -0.00006 -0.00006 3.03037 D69 -0.00146 -0.00000 -0.00000 -0.00001 -0.00001 -0.00148 D70 3.13357 -0.00000 -0.00000 -0.00003 -0.00003 3.13354 D71 -3.13982 -0.00000 -0.00000 0.00002 0.00001 -3.13980 D72 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13570 0.00000 0.00000 0.00002 0.00002 -3.13567 D74 0.01393 0.00000 0.00000 0.00002 0.00002 0.01394 D75 0.00274 0.00000 0.00000 -0.00001 -0.00001 0.00273 D76 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D77 3.13826 0.00000 0.00000 -0.00001 -0.00001 3.13825 D78 -0.00154 0.00000 0.00000 -0.00002 -0.00001 -0.00155 D79 0.00309 0.00000 -0.00000 0.00001 0.00001 0.00309 D80 -3.13671 0.00000 -0.00000 0.00000 0.00000 -3.13671 D81 0.00080 0.00000 -0.00000 0.00001 0.00001 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13419 0.00000 -0.00000 0.00001 0.00001 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00404 0.00000 -0.00000 0.00005 0.00004 0.00409 D86 -3.12290 0.00000 -0.00000 -0.00000 -0.00000 -3.12291 D87 3.13060 0.00000 0.00000 0.00004 0.00004 3.13064 D88 0.00366 0.00000 0.00000 -0.00001 -0.00001 0.00365 D89 -2.93328 0.00000 -0.00003 -0.00010 -0.00013 -2.93341 D90 0.21014 0.00000 -0.00003 -0.00009 -0.00012 0.21002 D91 0.22388 0.00000 -0.00003 -0.00010 -0.00013 0.22375 D92 -2.91589 0.00000 -0.00004 -0.00008 -0.00012 -2.91601 D93 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00080 D95 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13988 -0.00000 0.00000 -0.00001 -0.00001 3.13987 D98 -0.00266 -0.00000 -0.00000 -0.00001 -0.00001 -0.00267 D99 -0.00137 0.00000 0.00000 0.00001 0.00001 -0.00136 D100 3.13928 0.00000 -0.00000 0.00001 0.00001 3.13929 D101 -3.12980 0.00000 -0.00000 0.00000 -0.00000 -3.12980 D102 0.02604 0.00000 -0.00000 -0.00000 -0.00001 0.02603 D103 0.00998 -0.00000 -0.00000 -0.00001 -0.00001 0.00997 D104 -3.11737 -0.00000 -0.00000 -0.00002 -0.00002 -3.11739 D105 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D106 -0.00860 -0.00000 0.00000 -0.00001 -0.00000 -0.00861 D107 -0.00819 0.00000 0.00000 0.00001 0.00001 -0.00818 D108 3.13476 -0.00000 0.00000 0.00001 0.00001 3.13477 D109 -0.00495 0.00000 0.00000 0.00001 0.00001 -0.00494 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12260 0.00000 0.00000 0.00001 0.00002 3.12262 D112 -0.01216 -0.00000 0.00000 0.00000 0.00000 -0.01216 D113 0.00142 -0.00000 -0.00000 -0.00001 -0.00001 0.00141 D114 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D115 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D116 0.00157 0.00000 -0.00000 0.00001 0.00001 0.00157 D117 -0.00197 -0.00000 -0.00000 -0.00000 -0.00001 -0.00197 D118 -3.14039 -0.00000 -0.00000 -0.00001 -0.00001 -3.14040 D119 3.13283 -0.00000 0.00000 0.00001 0.00001 3.13284 D120 -0.00559 -0.00000 -0.00000 0.00000 0.00000 -0.00559 D121 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D122 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000801 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-4.539191D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751524 -1.717775 2.594805 2 9 0 -3.548928 -0.960006 1.777083 3 9 0 -6.994180 -0.946873 -1.385284 4 8 0 -0.814720 0.224393 -1.276500 5 7 0 -2.100895 2.015132 0.698751 6 7 0 1.550609 -1.061456 0.252412 7 7 0 -1.835381 2.723432 -0.423015 8 7 0 -3.640889 3.569154 0.632487 9 7 0 8.615159 1.015986 -1.665507 10 6 0 -1.510280 -0.227841 -0.142838 11 6 0 -0.881194 -1.590436 0.278573 12 6 0 -1.349933 0.812041 0.993795 13 6 0 -2.997591 -0.431950 -0.467482 14 6 0 -0.814199 -2.562892 -0.903372 15 6 0 0.483964 -1.421610 0.894090 16 6 0 -3.942776 -0.784123 0.493784 17 6 0 -3.470326 -0.264298 -1.768918 18 6 0 2.651083 -0.991364 1.079916 19 6 0 -5.287156 -0.962680 0.219447 20 6 0 -4.810637 -0.434059 -2.097399 21 6 0 -3.184385 2.525830 1.303365 22 6 0 2.406317 -1.310176 2.386908 23 6 0 -5.698061 -0.780173 -1.091782 24 6 0 3.944723 -0.575520 0.504435 25 6 0 -2.785487 3.642867 -0.415558 26 6 0 5.143146 -0.716019 1.214189 27 6 0 3.977301 -0.024581 -0.781974 28 6 0 6.345841 -0.306515 0.661369 29 6 0 5.175274 0.386331 -1.345056 30 6 0 6.365593 0.248586 -0.623107 31 6 0 7.609811 0.672949 -1.200472 32 1 0 -1.538230 -2.008868 1.046604 33 1 0 -0.293302 1.071633 1.084193 34 1 0 -1.708885 0.423857 1.946048 35 1 0 -0.148252 -2.171987 -1.673212 36 1 0 -1.807180 -2.710105 -1.334816 37 1 0 -0.434957 -3.531372 -0.568848 38 1 0 -0.996097 1.174899 -1.371521 39 1 0 -2.754099 -0.000376 -2.537285 40 1 0 -5.985267 -1.232256 1.001447 41 1 0 -5.166251 -0.301564 -3.111822 42 1 0 -3.592286 2.113177 2.214735 43 1 0 3.089817 -1.315729 3.222803 44 1 0 -2.856002 4.391547 -1.191079 45 1 0 5.145657 -1.160754 2.203377 46 1 0 3.049145 0.077264 -1.331938 47 1 0 7.270565 -0.419742 1.215670 48 1 0 5.193895 0.814835 -2.340727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442609 0.000000 3 F 8.742502 4.676590 0.000000 4 O 4.605664 4.266505 6.290423 0.000000 5 N 5.066154 3.480093 6.087768 2.960170 0.000000 6 N 2.560488 5.323550 8.701069 3.096088 4.795633 7 N 5.960172 4.619999 6.403929 2.831145 1.352976 8 N 7.148119 4.672457 5.975823 4.776912 2.188825 9 N 9.352031 12.795351 15.734765 9.471039 11.019158 10 C 3.851020 2.894520 5.668672 1.404817 2.467392 11 C 2.836708 3.124064 6.367982 2.390874 3.829405 12 C 3.657776 2.930746 6.372702 2.405415 1.448594 13 C 5.008674 2.370841 4.132824 2.418723 2.855236 14 C 3.924660 4.151244 6.405929 2.812149 5.018036 15 C 1.746922 4.154152 7.832214 3.017842 4.304748 16 C 5.227088 1.353849 3.587263 3.733061 3.357137 17 C 6.243292 3.614458 3.609797 2.744729 3.627745 18 C 2.535920 6.239164 9.955416 4.363777 5.636099 19 C 6.532852 2.334025 2.342935 4.863094 4.387409 20 C 7.389340 4.108545 2.353284 4.132165 4.599966 21 C 5.930209 3.536716 5.814038 4.191375 1.341760 22 C 1.716886 5.996620 10.135619 5.113759 5.850001 23 C 7.487802 3.589080 1.339350 4.989017 4.894828 24 C 3.983831 7.610668 11.107139 5.144306 6.580177 25 C 7.092899 5.155284 6.302316 4.038701 2.088030 26 C 4.711259 8.713698 12.414719 6.525648 7.758930 27 C 4.967412 8.004244 11.026695 4.823900 6.580080 28 C 6.084917 9.978894 13.511292 7.437126 8.760068 29 C 6.286440 9.363336 12.242331 5.992574 7.731285 30 C 6.763084 10.272260 13.434790 7.210021 8.749252 31 C 8.194863 11.664040 14.694711 8.436807 9.985305 32 H 2.779323 2.382565 6.067067 3.302686 4.078010 33 H 3.339822 3.899584 7.421216 2.561750 2.075126 34 H 3.325822 2.308547 6.396172 3.350244 2.059509 35 H 4.385416 4.993799 6.960643 2.518769 5.193360 36 H 4.793079 3.972461 5.478733 3.098332 5.152624 37 H 3.834785 4.670346 7.097156 3.840672 5.928395 38 H 5.210901 4.581318 6.362320 0.972310 2.492508 39 H 6.448039 4.490703 4.494581 2.324067 3.867929 40 H 6.939660 2.571280 2.606882 5.834846 5.072031 41 H 8.342141 5.191403 2.595897 4.751932 5.411464 42 H 5.804251 3.104493 5.822107 4.844698 2.128865 43 H 2.454310 6.803645 11.093130 6.153138 6.664006 44 H 8.041827 6.158674 6.757290 4.641045 3.128736 45 H 4.446560 8.707344 12.660959 7.039480 8.053736 46 H 4.890864 7.367259 10.095548 3.867063 5.865317 47 H 6.788578 10.847511 14.509507 8.485143 9.696395 48 H 7.106916 9.825649 12.351747 6.130632 7.993316 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966970 2.255923 0.000000 9 N 7.609340 10.661752 12.728322 0.000000 10 C 3.196901 2.982315 4.422420 10.314560 0.000000 11 C 2.488809 4.473495 5.861958 10.037610 1.558847 12 C 3.531682 2.428257 3.602874 10.315839 1.548870 13 C 4.647650 3.362907 4.199119 11.763832 1.535952 14 C 3.030258 5.405439 6.924668 10.114446 2.552529 15 C 1.295836 4.929047 6.480014 8.866214 2.545057 16 C 5.505675 4.193397 4.365936 12.868748 2.575223 17 C 5.470925 3.662107 4.526720 12.153550 2.547007 18 C 1.378666 6.015553 7.783793 6.865640 4.403980 19 C 6.838558 5.090671 4.839247 14.168364 3.864716 20 C 6.810337 4.650318 4.984606 13.510780 3.841249 21 C 6.032685 2.199828 1.321741 12.260631 3.532256 22 C 2.313043 6.492893 7.965837 7.770638 4.786522 23 C 7.377614 5.257641 5.110940 14.436884 4.329327 24 C 2.455897 6.719587 8.645012 5.390225 5.504262 25 C 6.432617 1.322164 1.354823 11.765951 4.084471 26 C 3.735059 7.950479 9.790831 4.831911 6.807931 27 C 2.834414 6.439542 8.541221 4.834578 5.528414 28 C 4.871492 8.791409 10.712443 3.509013 7.897568 29 C 4.217367 7.447246 9.579445 3.511690 6.820496 30 C 5.066243 8.568598 10.617550 2.595390 7.904873 31 C 6.467841 9.696421 11.761207 1.159594 9.225295 32 H 3.327049 4.964146 5.975533 10.936024 2.141871 33 H 2.939717 2.716271 4.200951 9.323338 2.162237 34 H 3.962179 3.304014 3.918032 10.953531 2.197179 35 H 2.797755 5.326775 7.104609 9.325267 2.824335 36 H 4.063506 5.509583 6.830950 11.073313 2.769585 37 H 3.273748 6.411321 7.882809 10.187528 3.500161 38 H 3.758212 2.000504 4.091874 9.617064 1.934354 39 H 5.238207 3.568376 4.855451 11.447839 2.707804 40 H 7.574936 5.907463 5.355911 15.011319 4.726917 41 H 7.550610 5.241657 5.597234 13.919592 4.710247 42 H 6.354398 3.227515 2.150753 12.856198 3.920875 43 H 3.355151 7.339237 8.710582 7.737046 5.802752 44 H 7.158012 2.100999 2.148900 11.966914 4.924279 45 H 4.091515 8.409502 10.101639 5.634174 7.118746 46 H 2.460175 5.629115 7.798001 5.654466 4.721801 47 H 5.835885 9.771545 11.632335 3.488615 8.887385 48 H 4.849575 7.532004 9.720066 3.493055 7.131890 11 12 13 14 15 11 C 0.000000 12 C 2.550128 0.000000 13 C 2.525436 2.529352 0.000000 14 C 1.532042 3.908507 3.081901 0.000000 15 C 1.506990 2.891767 3.867109 2.493717 0.000000 16 C 3.173286 3.085545 1.393354 3.860578 4.490286 17 C 3.557312 3.645155 1.394748 3.617694 4.905853 18 C 3.671242 4.389512 5.883443 4.290840 2.217216 19 C 4.450851 4.387593 2.448603 4.881470 5.828515 20 C 4.735291 4.804656 2.437985 4.682857 6.160931 21 C 4.826855 2.529451 3.452427 6.031796 5.404310 22 C 3.915526 4.533649 6.174224 4.771474 2.436465 23 C 5.073126 5.078484 2.793483 5.202470 6.524766 24 C 4.936653 5.495286 7.011487 5.345924 3.583929 25 C 5.612095 3.472847 4.080663 6.529577 6.168745 26 C 6.158949 6.674100 8.317470 6.586727 4.723166 27 C 5.213601 5.677386 6.993852 5.423673 4.118772 28 C 7.350171 7.783740 9.412213 7.668495 5.971532 29 C 6.574540 6.944765 8.260474 6.690798 5.503708 30 C 7.530667 7.903239 9.389172 7.715722 6.299603 31 C 8.911097 9.225571 10.689951 9.029002 7.716998 32 H 1.093917 2.827679 2.628471 2.152574 2.111256 33 H 2.842754 1.091800 3.461449 4.175107 2.618500 34 H 2.742795 1.089182 2.866757 4.223781 3.053024 35 H 2.164456 4.178682 3.549683 1.090387 2.748418 36 H 2.171205 4.247001 2.712810 1.092624 3.446387 37 H 2.164367 4.705770 4.022908 1.092559 2.726848 38 H 3.222281 2.419006 2.721255 3.771383 3.750391 39 H 3.736994 3.885902 2.128292 3.605464 4.927402 40 H 5.167437 5.066117 3.424099 5.669116 6.472893 41 H 5.614062 5.714936 3.422371 5.378774 7.016179 42 H 4.981515 2.865623 3.745079 6.269448 5.554695 43 H 4.951048 5.404374 7.173270 5.815675 3.496367 44 H 6.468684 4.455871 4.879525 7.253686 7.021118 45 H 6.341327 6.895483 8.600996 6.865695 4.849088 46 H 4.563172 5.029992 6.129404 4.698885 3.712409 47 H 8.288537 8.710883 10.405199 8.628258 6.867685 48 H 7.039373 7.344435 8.494937 7.040754 6.135892 16 17 18 19 20 16 C 0.000000 17 C 2.369230 0.000000 18 C 6.623102 6.790885 0.000000 19 C 1.383655 2.782482 7.984790 0.000000 20 C 2.754988 1.390379 8.129157 2.423693 0.000000 21 C 3.490898 4.159988 6.817131 4.215000 4.792790 22 C 6.646174 7.273216 1.367399 8.000510 8.541722 23 C 2.365388 2.384837 8.629547 1.386172 1.385129 24 C 7.890264 7.761954 1.475672 9.244387 9.134872 25 C 4.665240 4.191244 7.298550 5.279454 4.852952 26 C 9.114692 9.126603 2.510821 10.480532 10.493995 27 C 8.058045 7.516559 2.481966 9.365524 8.895273 28 C 10.301060 10.112626 3.780930 11.659866 11.493219 29 C 9.374973 8.680401 3.761658 10.664424 10.047760 30 C 10.420000 9.915706 4.270286 11.745791 11.293700 31 C 11.766725 11.134226 5.706057 13.077584 12.501899 32 H 2.754533 3.834538 4.311238 3.979088 4.803481 33 H 4.136553 4.474196 3.595188 5.461207 5.726775 34 H 2.925501 4.168597 4.665014 4.208047 5.167819 35 H 4.584807 3.832051 4.099983 5.608290 4.993813 36 H 3.407926 2.989393 5.353607 4.192787 3.844825 37 H 4.580542 4.618160 4.323622 5.546479 5.574621 38 H 4.000006 2.889813 4.899404 5.051100 4.203137 39 H 3.348820 1.083062 6.578920 3.865486 2.147308 40 H 2.151817 3.864815 8.640066 1.082384 3.408771 41 H 3.837988 2.163549 8.897033 3.398388 1.083083 42 H 3.388047 4.640771 7.064393 4.039140 5.154347 43 H 7.562243 8.310130 2.211259 8.906092 9.565515 44 H 5.550442 4.731616 8.028769 6.047135 5.284741 45 H 9.255494 9.529843 2.741123 10.621619 10.869800 46 H 7.277514 6.543020 2.667857 8.542962 7.913505 47 H 11.242460 11.148931 4.656693 12.608870 12.527253 48 H 9.698963 8.749869 4.629151 10.934646 10.085118 21 22 23 24 25 21 C 0.000000 22 C 6.866218 0.000000 23 C 4.794262 8.835334 0.000000 24 C 7.815423 2.539707 9.776148 0.000000 25 C 2.088441 7.703328 5.338881 7.996055 0.000000 26 C 8.936739 3.036203 11.083925 1.399896 9.193432 27 C 7.883082 3.763317 9.709765 1.399802 7.701931 28 C 9.962908 4.416409 12.180044 2.421231 10.006925 29 C 9.026376 4.947000 10.938660 2.420750 8.651167 30 C 10.004959 5.212081 12.116507 2.794837 9.762504 31 C 11.234635 6.624079 13.387413 4.230633 10.839683 32 H 4.831070 4.224220 4.835967 5.693084 5.969562 33 H 3.243622 3.828579 6.113548 4.583676 3.882201 34 H 2.647344 4.487328 5.156707 5.919483 4.135006 35 H 6.336213 4.873716 5.751138 4.903396 6.507629 36 H 6.022600 5.793495 4.350019 6.404973 6.493256 37 H 6.910444 4.662944 5.961780 5.391715 7.551039 38 H 3.710611 5.646043 5.099905 5.567304 3.194784 39 H 4.617083 7.252113 3.371124 7.379503 4.216151 40 H 4.696734 8.505543 2.160665 9.964087 6.001110 41 H 5.604982 9.412604 2.143000 9.806233 5.338203 42 H 1.080399 6.908851 4.872250 8.182952 3.147906 43 H 7.603120 1.079780 9.804553 2.944197 8.505559 44 H 3.132249 8.544216 5.902021 8.590482 1.080245 45 H 9.153716 2.749544 11.339715 2.161283 9.635177 46 H 7.197026 4.020949 8.792411 2.144867 6.899000 47 H 10.862322 5.081887 13.177234 3.404607 10.967674 48 H 9.295293 5.885303 11.078746 3.404184 8.681853 26 27 28 29 30 26 C 0.000000 27 C 2.412872 0.000000 28 C 1.385560 2.787958 0.000000 29 C 2.786744 1.386019 2.424048 0.000000 30 C 2.408422 2.409107 1.399431 1.398944 0.000000 31 C 3.720786 3.722474 2.454266 2.455611 1.435797 32 H 6.807374 6.140210 8.074961 7.518521 8.387756 33 H 5.724297 4.787726 6.793843 6.022973 6.923378 34 H 6.984645 6.322651 8.189167 7.630492 8.475168 35 H 6.201276 4.735593 7.148671 5.915454 7.027949 36 H 7.666866 6.401398 8.731194 7.638238 8.720928 37 H 6.497744 5.640126 7.608703 6.886623 7.780649 38 H 6.924722 5.149855 7.760882 6.221604 7.457389 39 H 8.772239 6.956540 9.650597 8.027820 9.321740 40 H 11.142412 10.192735 12.370484 11.518836 12.544952 41 H 11.187932 9.439781 12.114671 10.513886 11.810156 42 H 9.236515 8.417180 10.345734 9.618950 10.520902 43 H 2.934338 4.300341 4.263935 5.302025 5.288554 44 H 9.790757 8.146385 10.496536 8.975903 10.125439 45 H 1.084568 3.401216 2.132593 3.871140 3.385779 46 H 3.390709 1.083654 3.871533 2.148515 3.395676 47 H 2.147950 3.871992 1.084059 3.405483 2.155630 48 H 3.870855 2.148122 3.405435 1.084123 2.154932 31 32 33 34 35 31 C 0.000000 32 H 9.794292 0.000000 33 H 8.236373 3.322761 0.000000 34 H 9.838736 2.599283 1.779405 0.000000 35 H 8.276755 3.058766 4.259740 4.719431 0.000000 36 H 10.007138 2.497044 4.737612 4.538221 1.776548 37 H 9.099096 2.478895 4.892879 4.857102 1.774752 38 H 8.622231 4.034552 2.556387 3.475398 3.465762 39 H 10.471440 4.284465 4.507752 4.623064 3.500422 40 H 13.903395 4.514566 6.141109 4.682139 6.489040 41 H 12.954949 5.776671 6.575548 6.169413 5.545124 42 H 11.799358 4.751308 3.639537 2.544247 6.733508 43 H 6.629520 5.160921 4.660327 5.261540 5.932051 44 H 11.106813 6.907175 4.771386 5.186522 7.116484 45 H 4.584834 6.836064 5.984848 7.040025 6.638976 46 H 4.601282 5.572560 4.242454 5.788279 3.924149 47 H 2.673350 8.952585 7.710614 9.048515 8.151984 48 H 2.675250 8.047908 6.473434 8.134966 6.156721 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968937 4.807094 0.000000 39 H 3.112109 4.660590 2.414715 0.000000 40 H 5.009848 6.209486 6.026375 4.947788 0.000000 41 H 4.499132 6.267657 4.753817 2.497856 4.296039 42 H 6.248997 7.041164 4.525682 5.267956 4.288397 43 H 6.833502 5.631139 6.633682 8.310242 9.343369 44 H 7.180122 8.307905 3.720031 4.594741 6.799017 45 H 7.953693 6.666957 7.480395 9.285822 11.195857 46 H 5.599404 5.073808 4.191700 5.927607 9.422321 47 H 9.703411 8.499518 8.807618 10.712349 13.282438 48 H 7.902665 7.328918 6.275747 7.992109 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.056446 0.000000 43 H 10.455557 7.577869 0.000000 44 H 5.572414 4.163251 9.349231 0.000000 45 H 11.632927 9.331152 2.299939 10.313919 0.000000 46 H 8.414525 7.799515 4.763166 7.314618 4.292611 47 H 13.168734 11.198898 4.723349 11.466834 2.457620 48 H 10.448615 9.981728 6.318173 8.883433 4.955216 46 47 48 46 H 0.000000 47 H 4.955574 0.000000 48 H 2.482260 4.299384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832799 0.0629146 0.0598421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7434233887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7012499649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000010 -0.000021 -0.000008 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3363 3147. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3417 3118. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 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 -0.000004050 0.000000666 -0.000007369 2 9 -0.000001617 -0.000001323 -0.000002196 3 9 -0.000004649 0.000000219 -0.000000690 4 8 0.000000851 0.000001231 -0.000003161 5 7 0.000000051 0.000000653 0.000007981 6 7 0.000003713 -0.000000730 0.000002442 7 7 0.000002910 0.000003197 -0.000000223 8 7 0.000004491 -0.000001131 0.000000436 9 7 -0.000004801 0.000000160 0.000001831 10 6 -0.000001963 -0.000003273 0.000007154 11 6 -0.000000975 0.000006106 -0.000001898 12 6 -0.000001522 -0.000003314 -0.000003499 13 6 -0.000001597 0.000001311 -0.000007674 14 6 -0.000000132 -0.000001609 -0.000004157 15 6 0.000001782 -0.000002926 0.000005487 16 6 0.000000938 -0.000001462 0.000007435 17 6 0.000003052 0.000001742 0.000002854 18 6 -0.000005260 0.000000805 -0.000004418 19 6 -0.000001299 0.000000415 -0.000002233 20 6 -0.000006028 0.000000001 0.000000535 21 6 0.000001825 -0.000006796 -0.000001270 22 6 0.000003856 -0.000003627 0.000002096 23 6 0.000009045 0.000002757 -0.000001526 24 6 0.000001773 0.000000018 -0.000000671 25 6 -0.000005648 -0.000000187 0.000004014 26 6 0.000003122 0.000000336 -0.000002792 27 6 -0.000001249 0.000002125 -0.000001662 28 6 -0.000005741 -0.000001767 0.000000690 29 6 0.000001183 -0.000001223 0.000004209 30 6 -0.000000573 0.000001608 -0.000002328 31 6 0.000006120 0.000001796 -0.000001334 32 1 0.000001789 -0.000003191 0.000000196 33 1 0.000000232 -0.000000226 -0.000000178 34 1 -0.000000208 -0.000000735 0.000000635 35 1 0.000000032 0.000001041 -0.000000818 36 1 -0.000000229 0.000001039 -0.000001585 37 1 -0.000000373 0.000000307 -0.000002565 38 1 0.000000356 0.000001701 0.000001247 39 1 0.000001077 0.000001837 0.000000811 40 1 0.000000693 -0.000000864 0.000000038 41 1 0.000000116 0.000002055 0.000000186 42 1 -0.000001807 0.000002095 0.000002914 43 1 0.000000756 -0.000001510 -0.000001304 44 1 -0.000000409 0.000001306 0.000003113 45 1 -0.000000144 -0.000002648 0.000000356 46 1 -0.000000007 0.000000672 -0.000000537 47 1 0.000001058 -0.000000984 0.000000134 48 1 -0.000000541 0.000002325 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009045 RMS 0.000002821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005618 RMS 0.000001289 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= -5.05D-09 DEPred=-4.54D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.18D-04 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00210 0.00339 0.00392 0.00539 0.00679 Eigenvalues --- 0.00805 0.01014 0.01276 0.01514 0.01639 Eigenvalues --- 0.01789 0.01795 0.01809 0.02070 0.02093 Eigenvalues --- 0.02100 0.02152 0.02160 0.02178 0.02189 Eigenvalues --- 0.02190 0.02211 0.02211 0.02217 0.02219 Eigenvalues --- 0.02248 0.02261 0.02278 0.02287 0.02298 Eigenvalues --- 0.02464 0.02500 0.02538 0.02671 0.02835 Eigenvalues --- 0.03837 0.04645 0.04876 0.05098 0.05553 Eigenvalues --- 0.05631 0.05691 0.05869 0.06389 0.06652 Eigenvalues --- 0.07479 0.07972 0.08102 0.09297 0.12699 Eigenvalues --- 0.14891 0.15769 0.15925 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16062 0.16113 0.16522 0.17020 Eigenvalues --- 0.17438 0.18891 0.20171 0.21988 0.22358 Eigenvalues --- 0.22761 0.23281 0.23642 0.24013 0.24169 Eigenvalues --- 0.24290 0.24637 0.24849 0.24981 0.25001 Eigenvalues --- 0.25147 0.25394 0.25901 0.26350 0.26882 Eigenvalues --- 0.27390 0.29147 0.29241 0.30142 0.30706 Eigenvalues --- 0.31323 0.32835 0.33088 0.34069 0.34514 Eigenvalues --- 0.34567 0.34640 0.34790 0.34911 0.35179 Eigenvalues --- 0.35437 0.35490 0.35507 0.35566 0.35631 Eigenvalues --- 0.35716 0.35812 0.35971 0.36072 0.36215 Eigenvalues --- 0.36819 0.40235 0.40365 0.41976 0.42612 Eigenvalues --- 0.43160 0.44026 0.45229 0.45911 0.46701 Eigenvalues --- 0.46734 0.47380 0.47617 0.47671 0.47740 Eigenvalues --- 0.48175 0.49582 0.49774 0.50911 0.52609 Eigenvalues --- 0.53438 0.53720 0.54939 0.56399 0.60938 Eigenvalues --- 0.62496 0.65374 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.45078387D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29588 0.10169 -0.39756 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014187 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 3.30120 -0.00001 0.00001 -0.00002 -0.00001 3.30119 R2 3.24444 0.00000 -0.00000 0.00001 0.00000 3.24445 R3 2.55840 -0.00000 0.00001 -0.00001 -0.00000 2.55840 R4 2.53100 0.00000 0.00000 0.00001 0.00001 2.53102 R5 2.65472 0.00000 -0.00000 0.00001 0.00001 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55675 0.00000 -0.00000 0.00001 0.00001 2.55676 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00001 2.53555 R10 2.44878 0.00000 -0.00000 0.00000 -0.00000 2.44877 R11 2.60530 -0.00000 0.00001 -0.00001 -0.00001 2.60529 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56024 -0.00000 0.00000 -0.00001 -0.00001 2.56024 R15 2.19132 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94579 -0.00000 0.00000 -0.00001 -0.00001 2.94579 R17 2.92694 -0.00000 -0.00000 -0.00001 -0.00001 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00001 -0.00001 2.90252 R19 2.89514 0.00000 -0.00001 0.00001 0.00000 2.89514 R20 2.84780 0.00000 -0.00001 0.00001 -0.00000 2.84780 R21 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63306 0.00000 -0.00001 0.00001 -0.00000 2.63306 R25 2.63569 -0.00000 0.00000 -0.00001 -0.00000 2.63569 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00001 -0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00001 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 -0.00001 0.00001 0.00000 2.58401 R33 2.78862 0.00000 -0.00001 0.00000 -0.00000 2.78861 R34 2.61949 0.00000 -0.00001 0.00000 -0.00001 2.61948 R35 2.04541 0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61751 -0.00000 0.00000 -0.00001 -0.00000 2.61751 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00001 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 -0.00001 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61833 -0.00000 0.00000 -0.00001 -0.00000 2.61833 R44 2.04954 0.00000 0.00000 0.00000 0.00001 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 0.00000 -0.00001 0.00000 -0.00000 2.64454 R48 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71326 0.00000 0.00001 0.00000 0.00001 2.71327 A1 1.56028 0.00000 -0.00000 0.00000 0.00000 1.56028 A2 1.87675 -0.00000 0.00002 -0.00001 0.00001 1.87676 A3 2.09662 -0.00000 -0.00001 -0.00000 -0.00001 2.09661 A4 1.91009 -0.00000 0.00000 -0.00001 -0.00000 1.91008 A5 2.26915 0.00000 0.00001 -0.00000 0.00001 2.26915 A6 1.95406 0.00000 0.00000 -0.00000 -0.00000 1.95406 A7 1.79092 -0.00000 -0.00000 0.00000 -0.00000 1.79092 A8 1.79007 0.00000 -0.00000 0.00000 0.00000 1.79007 A9 1.87521 -0.00000 -0.00001 -0.00000 -0.00001 1.87520 A10 1.90161 -0.00000 0.00001 -0.00001 0.00000 1.90161 A11 1.93014 -0.00000 0.00001 -0.00001 -0.00001 1.93013 A12 1.92484 0.00000 0.00000 0.00001 0.00002 1.92486 A13 1.90897 0.00000 0.00000 0.00001 0.00001 1.90898 A14 1.92258 -0.00000 -0.00001 -0.00001 -0.00002 1.92256 A15 1.94327 -0.00000 -0.00001 -0.00000 -0.00001 1.94326 A16 1.95851 0.00000 -0.00001 0.00001 0.00000 1.95851 A17 1.85643 0.00000 0.00001 0.00002 0.00003 1.85645 A18 1.92474 0.00000 0.00001 0.00000 0.00001 1.92476 A19 1.90194 -0.00000 -0.00000 -0.00001 -0.00001 1.90193 A20 1.87569 -0.00000 0.00000 -0.00002 -0.00002 1.87567 A21 1.93313 -0.00000 0.00001 -0.00001 -0.00000 1.93313 A22 1.89769 0.00000 -0.00001 -0.00000 -0.00001 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00001 -0.00000 0.00001 1.89715 A25 1.94786 0.00000 -0.00000 0.00001 0.00000 1.94786 A26 1.90847 0.00000 -0.00000 0.00001 0.00000 1.90848 A27 2.14676 0.00000 0.00000 -0.00001 -0.00000 2.14675 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A29 2.03108 0.00000 -0.00000 0.00001 0.00001 2.03108 A30 1.92180 -0.00000 0.00000 0.00000 0.00000 1.92180 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00001 0.00000 0.00001 1.91945 A33 1.90134 0.00000 -0.00000 0.00000 -0.00000 1.90134 A34 1.89860 -0.00000 -0.00001 0.00000 -0.00000 1.89859 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89328 A36 1.98574 0.00000 -0.00000 0.00001 0.00000 1.98574 A37 2.11460 -0.00000 -0.00000 -0.00001 -0.00001 2.11459 A38 2.18284 0.00000 0.00001 0.00000 0.00001 2.18285 A39 2.08224 0.00000 -0.00000 0.00001 0.00001 2.08225 A40 2.04185 0.00000 -0.00001 0.00001 0.00000 2.04185 A41 2.15907 -0.00000 0.00001 -0.00001 -0.00001 2.15907 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05684 -0.00000 0.00000 -0.00001 -0.00000 2.05683 A44 2.09397 0.00000 -0.00000 0.00001 0.00000 2.09397 A45 2.00311 0.00000 -0.00000 0.00001 0.00000 2.00311 A46 2.07146 0.00000 0.00000 -0.00000 0.00000 2.07146 A47 2.20853 -0.00000 0.00000 -0.00001 -0.00000 2.20852 A48 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 -0.00000 -0.00001 -0.00001 2.11245 A50 2.12353 0.00000 0.00001 0.00000 0.00001 2.12355 A51 2.06758 -0.00000 0.00000 -0.00001 -0.00000 2.06757 A52 2.12099 0.00000 -0.00000 0.00000 0.00000 2.12099 A53 2.09462 0.00000 -0.00000 0.00001 0.00000 2.09463 A54 1.92903 -0.00000 -0.00000 0.00000 0.00000 1.92904 A55 2.14077 0.00000 -0.00001 0.00002 0.00002 2.14079 A56 2.21337 -0.00000 0.00001 -0.00003 -0.00002 2.21334 A57 1.92157 -0.00000 0.00000 -0.00001 -0.00001 1.92156 A58 2.11197 0.00000 0.00000 0.00001 0.00001 2.11198 A59 2.24956 0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06891 -0.00000 0.00001 -0.00001 -0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08518 A62 2.12909 0.00000 -0.00000 0.00001 0.00001 2.12910 A63 2.12289 -0.00000 0.00000 -0.00001 -0.00001 2.12289 A64 2.08254 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07774 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00001 0.00000 0.00001 2.12330 A68 2.15537 -0.00000 -0.00001 -0.00000 -0.00001 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A71 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A72 2.10616 -0.00000 0.00000 -0.00001 -0.00000 2.10615 A73 2.07539 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0.00000 0.00000 0.00000 0.00001 -3.14155 D116 0.00157 0.00000 0.00000 0.00001 0.00001 0.00158 D117 -0.00197 -0.00000 0.00000 -0.00001 -0.00001 -0.00198 D118 -3.14040 -0.00000 0.00001 -0.00001 -0.00000 -3.14040 D119 3.13284 -0.00000 -0.00000 -0.00001 -0.00001 3.13283 D120 -0.00559 -0.00000 0.00000 -0.00001 -0.00001 -0.00560 D121 0.00373 0.00000 -0.00000 0.00001 0.00001 0.00373 D122 -3.14103 0.00000 -0.00001 0.00001 0.00000 -3.14103 D123 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000771 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-1.743580D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751516 -1.717662 2.594826 2 9 0 -3.548874 -0.960119 1.777117 3 9 0 -6.994225 -0.946820 -1.385145 4 8 0 -0.814755 0.224346 -1.276527 5 7 0 -2.100904 2.015129 0.698670 6 7 0 1.550630 -1.061462 0.252413 7 7 0 -1.835321 2.723423 -0.423086 8 7 0 -3.640948 3.569094 0.632248 9 7 0 8.615190 1.016003 -1.665465 10 6 0 -1.510288 -0.227869 -0.142836 11 6 0 -0.881174 -1.590446 0.278582 12 6 0 -1.349946 0.812043 0.993760 13 6 0 -2.997602 -0.431982 -0.467448 14 6 0 -0.814181 -2.562902 -0.903366 15 6 0 0.483981 -1.421590 0.894096 16 6 0 -3.942757 -0.784183 0.493838 17 6 0 -3.470372 -0.264267 -1.768860 18 6 0 2.651093 -0.991334 1.079923 19 6 0 -5.287149 -0.962712 0.219532 20 6 0 -4.810697 -0.434001 -2.097308 21 6 0 -3.184470 2.525788 1.303173 22 6 0 2.406323 -1.310116 2.386922 23 6 0 -5.698088 -0.780144 -1.091675 24 6 0 3.944737 -0.575507 0.504444 25 6 0 -2.785475 3.642810 -0.415733 26 6 0 5.143181 -0.716235 1.214113 27 6 0 3.977300 -0.024354 -0.781873 28 6 0 6.345882 -0.306736 0.661308 29 6 0 5.175282 0.386556 -1.344936 30 6 0 6.365624 0.248590 -0.623069 31 6 0 7.609852 0.672953 -1.200421 32 1 0 -1.538184 -2.008907 1.046623 33 1 0 -0.293318 1.071646 1.084158 34 1 0 -1.708908 0.423893 1.946024 35 1 0 -0.148247 -2.171992 -1.673213 36 1 0 -1.807167 -2.710123 -1.334799 37 1 0 -0.434926 -3.531382 -0.568854 38 1 0 -0.996043 1.174872 -1.371512 39 1 0 -2.754164 -0.000316 -2.537235 40 1 0 -5.985232 -1.232315 1.001547 41 1 0 -5.166341 -0.301457 -3.111713 42 1 0 -3.592440 2.113161 2.214525 43 1 0 3.089819 -1.315629 3.222821 44 1 0 -2.855956 4.391483 -1.191266 45 1 0 5.145700 -1.161162 2.203219 46 1 0 3.049129 0.077659 -1.331784 47 1 0 7.270622 -0.420144 1.215547 48 1 0 5.193890 0.815235 -2.340533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442507 0.000000 3 F 8.742475 4.676594 0.000000 4 O 4.605646 4.266510 6.290411 0.000000 5 N 5.066106 3.480196 6.087694 2.960150 0.000000 6 N 2.560484 5.323527 8.701109 3.096128 4.795650 7 N 5.960097 4.620135 6.403946 2.831132 1.352979 8 N 7.148093 4.672577 5.975602 4.776833 2.188825 9 N 9.352025 12.795346 15.734837 9.471107 11.019168 10 C 3.850978 2.894520 5.668667 1.404821 2.467387 11 C 2.836696 3.124026 6.368016 2.390868 3.829411 12 C 3.657725 2.930784 6.372651 2.405416 1.448596 13 C 5.008630 2.370844 4.132822 2.418718 2.855214 14 C 3.924689 4.151199 6.405995 2.812117 5.018021 15 C 1.746916 4.154107 7.832235 3.017851 4.304749 16 C 5.227019 1.353848 3.587267 3.733058 3.357160 17 C 6.243272 3.614461 3.609800 2.744710 3.627643 18 C 2.535917 6.239123 9.955436 4.363811 5.636103 19 C 6.532798 2.334027 2.342936 4.863086 4.387398 20 C 7.389324 4.108549 2.353285 4.132149 4.599859 21 C 5.930195 3.536802 5.813802 4.191306 1.341757 22 C 1.716888 5.996560 10.135620 5.113784 5.850004 23 C 7.487764 3.589078 1.339357 4.988999 4.894754 24 C 3.983827 7.610639 11.107173 5.144355 6.580189 25 C 7.092843 5.155418 6.302225 4.038638 2.088032 26 C 4.711257 8.713683 12.414747 6.525717 7.759046 27 C 4.967400 8.004210 11.026751 4.823932 6.579974 28 C 6.084910 9.978884 13.511334 7.437202 8.760174 29 C 6.286427 9.363314 12.242402 5.992624 7.731201 30 C 6.763076 10.272251 13.434855 7.210093 8.749271 31 C 8.194859 11.664040 14.694790 8.436886 9.985328 32 H 2.779295 2.382531 6.067118 3.302695 4.078062 33 H 3.339765 3.899604 7.421174 2.561767 2.075122 34 H 3.325791 2.308570 6.396102 3.350249 2.059511 35 H 4.385446 4.993764 6.960708 2.518735 5.193330 36 H 4.793097 3.972415 5.478809 3.098287 5.152599 37 H 3.834853 4.670294 7.097231 3.840646 5.928396 38 H 5.210810 4.581376 6.362386 0.972310 2.492469 39 H 6.448031 4.490704 4.494586 2.324040 3.867796 40 H 6.939587 2.571272 2.606890 5.834836 5.072044 41 H 8.342137 5.191406 2.595898 4.751913 5.411330 42 H 5.804290 3.104557 5.821790 4.844647 2.128874 43 H 2.454317 6.803580 11.093121 6.153159 6.664000 44 H 8.041765 6.158821 6.757243 4.640991 3.128741 45 H 4.446561 8.707330 12.660966 7.039552 8.053928 46 H 4.890855 7.367217 10.095611 3.867062 5.865098 47 H 6.788572 10.847508 14.509543 8.485230 9.696557 48 H 7.106900 9.825623 12.351832 6.130667 7.993155 6 7 8 9 10 6 N 0.000000 7 N 5.123117 0.000000 8 N 6.966980 2.255921 0.000000 9 N 7.609345 10.661706 12.728342 0.000000 10 C 3.196924 2.982334 4.422375 10.314598 0.000000 11 C 2.488812 4.473501 5.861936 10.037621 1.558844 12 C 3.531708 2.428254 3.602876 10.315862 1.548864 13 C 4.647673 3.362952 4.199028 11.763879 1.535948 14 C 3.030261 5.405426 6.924601 10.114465 2.552518 15 C 1.295836 4.929024 6.480011 8.866216 2.545056 16 C 5.505677 4.193487 4.365921 12.868772 2.575217 17 C 5.470972 3.662075 4.526486 12.153625 2.547000 18 C 1.378662 6.015512 7.783811 6.865640 4.403989 19 C 6.838572 5.090743 4.839171 14.168400 3.864710 20 C 6.810388 4.650291 4.984331 13.510864 3.841243 21 C 6.032714 2.199826 1.321741 12.260679 3.532203 22 C 2.313043 6.492853 7.965869 7.770631 4.786521 23 C 7.377644 5.257658 5.110735 14.436943 4.329315 24 C 2.455894 6.719548 8.645037 5.390227 5.504282 25 C 6.432605 1.322164 1.354819 11.765930 4.084450 26 C 3.735032 7.950545 9.790993 4.831922 6.807971 27 C 2.834443 6.439376 8.541095 4.834574 5.528418 28 C 4.871472 8.791466 10.712595 3.509028 7.897612 29 C 4.217391 7.447101 9.579339 3.511682 6.820514 30 C 5.066248 8.568564 10.617582 2.595392 7.904912 31 C 6.467851 9.696390 11.761243 1.159592 9.225342 32 H 3.327040 4.964201 5.975569 10.936019 2.141889 33 H 2.939743 2.716235 4.200965 9.323359 2.162237 34 H 3.962220 3.304013 3.918045 10.953559 2.197175 35 H 2.797766 5.326737 7.104519 9.325299 2.824327 36 H 4.063511 5.509577 6.830856 11.073341 2.769565 37 H 3.273747 6.411314 7.882765 10.187535 3.500156 38 H 3.758173 2.000478 4.091807 9.617039 1.934367 39 H 5.238265 3.568284 4.855173 11.447930 2.707794 40 H 7.574933 5.907555 5.355892 15.011336 4.726907 41 H 7.550673 5.241594 5.596895 13.919696 4.710241 42 H 6.354470 3.227519 2.150743 12.856295 3.920833 43 H 3.355149 7.339182 8.710615 7.737026 5.802746 44 H 7.157990 2.101004 2.148893 11.966868 4.924270 45 H 4.091467 8.409645 10.101903 5.634193 7.118791 46 H 2.460239 5.628824 7.797736 5.654456 4.721782 47 H 5.835856 9.771660 11.632568 3.488641 8.887438 48 H 4.849609 7.531773 9.719853 3.493038 7.131897 11 12 13 14 15 11 C 0.000000 12 C 2.550134 0.000000 13 C 2.525444 2.529328 0.000000 14 C 1.532044 3.908502 3.081911 0.000000 15 C 1.506990 2.891771 3.867111 2.493729 0.000000 16 C 3.173277 3.085536 1.393353 3.860571 4.490268 17 C 3.557347 3.645096 1.394745 3.617755 4.905878 18 C 3.671239 4.389522 5.883451 4.290849 2.217212 19 C 4.450860 4.387569 2.448600 4.881491 5.828512 20 C 4.735332 4.804595 2.437983 4.682933 6.160962 21 C 4.826836 2.529454 3.452307 6.031737 5.404320 22 C 3.915523 4.533654 6.174217 4.771490 2.436464 23 C 5.073150 5.078429 2.793475 5.202522 6.524777 24 C 4.936652 5.495306 7.011508 5.345930 3.583925 25 C 5.612077 3.472846 4.080637 6.529521 6.168723 26 C 6.158922 6.674195 8.317499 6.586657 4.723143 27 C 5.213634 5.677321 6.993874 5.423769 4.118788 28 C 7.350152 7.783826 9.412251 7.668441 5.971513 29 C 6.574574 6.944720 8.260510 6.690886 5.503723 30 C 7.530678 7.903267 9.389217 7.715741 6.299604 31 C 8.911114 9.225603 10.690006 9.029027 7.717004 32 H 1.093918 2.827718 2.628499 2.152568 2.111245 33 H 2.842756 1.091800 3.461435 4.175103 2.618500 34 H 2.742821 1.089183 2.866723 4.223802 3.053052 35 H 2.164459 4.178671 3.549695 1.090387 2.748434 36 H 2.171206 4.246986 2.712814 1.092625 3.446396 37 H 2.164374 4.705780 4.022918 1.092559 2.726872 38 H 3.222265 2.418968 2.721314 3.771364 3.750342 39 H 3.737034 3.885831 2.128289 3.605538 4.927436 40 H 5.167431 5.066097 3.424093 5.669120 6.472873 41 H 5.614112 5.714864 3.422368 5.378869 7.016220 42 H 4.981520 2.865651 3.744938 6.269412 5.554747 43 H 4.951046 5.404370 7.173257 5.815697 3.496367 44 H 6.468670 4.455872 4.879527 7.253633 7.021092 45 H 6.341271 6.895632 8.601019 6.865560 4.849046 46 H 4.563238 5.029844 6.129418 4.699071 3.712448 47 H 8.288504 8.711008 10.405241 8.628166 6.867658 48 H 7.039423 7.344339 8.494972 7.040893 6.135916 16 17 18 19 20 16 C 0.000000 17 C 2.369233 0.000000 18 C 6.623086 6.790915 0.000000 19 C 1.383657 2.782482 7.984785 0.000000 20 C 2.754993 1.390381 8.129191 2.423693 0.000000 21 C 3.490835 4.159752 6.817169 4.214875 4.792519 22 C 6.646141 7.273230 1.367399 8.000487 8.541738 23 C 2.365387 2.384833 8.629558 1.386169 1.385126 24 C 7.890261 7.761998 1.475670 9.244394 9.134920 25 C 4.665285 4.191096 7.298531 5.279466 4.852794 26 C 9.114696 9.126648 2.510814 10.480541 10.494039 27 C 8.058044 7.516616 2.481967 9.365540 8.895340 28 C 10.301072 10.112683 3.780922 11.659884 11.493277 29 C 9.374986 8.680473 3.761656 10.664453 10.047844 30 C 10.420020 9.915779 4.270285 11.745823 11.293780 31 C 11.766756 11.134311 5.706059 13.077627 12.501992 32 H 2.754541 3.834588 4.311219 3.979114 4.803538 33 H 4.136543 4.474153 3.595200 5.461185 5.726728 34 H 2.925469 4.168535 4.665041 4.207999 5.167747 35 H 4.584805 3.832111 4.100002 5.608312 4.993888 36 H 3.407918 2.989460 5.353615 4.192812 3.844912 37 H 4.580534 4.618223 4.323636 5.546502 5.574703 38 H 4.000069 2.889864 4.899346 5.051166 4.203194 39 H 3.348821 1.083062 6.578963 3.865486 2.147312 40 H 2.151812 3.864815 8.640042 1.082383 3.408774 41 H 3.837992 2.163550 8.897080 3.398388 1.083083 42 H 3.387932 4.640519 7.064483 4.038939 5.154036 43 H 7.562203 8.310136 2.211257 8.906060 9.565522 44 H 5.550515 4.731504 8.028737 6.047185 5.284621 45 H 9.255492 9.529875 2.741112 10.621616 10.869827 46 H 7.277509 6.543076 2.667866 8.542979 7.913576 47 H 11.242476 11.148988 4.656683 12.608888 12.527309 48 H 9.698975 8.749947 4.629150 10.934680 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866269 0.000000 23 C 4.794034 8.835326 0.000000 24 C 7.815471 2.539703 9.776172 0.000000 25 C 2.088438 7.703319 5.338795 7.996041 0.000000 26 C 8.936913 3.036209 11.083946 1.399894 9.193544 27 C 7.882994 3.763298 9.709805 1.399800 7.701770 28 C 9.963072 4.416405 12.180077 2.421228 10.007028 29 C 9.026309 4.946979 10.938716 2.420747 8.651027 30 C 10.005016 5.212070 12.116560 2.794837 9.762496 31 C 11.234695 6.624070 13.387479 4.230637 10.839678 32 H 4.831102 4.224198 4.836009 5.693067 5.969601 33 H 3.243650 3.828583 6.113503 4.583698 3.882191 34 H 2.647358 4.487350 5.156634 5.919515 4.135011 35 H 6.336140 4.873741 5.751188 4.903413 6.507546 36 H 6.022510 5.793507 4.350080 6.404981 6.493190 37 H 6.910412 4.662975 5.961839 5.391717 7.550997 38 H 3.710543 5.645980 5.099964 5.567256 3.194730 39 H 4.616828 7.252139 3.371122 7.379561 4.215936 40 H 4.696657 8.505499 2.160669 9.964075 6.001164 41 H 5.604672 9.412632 2.143000 9.806296 5.337984 42 H 1.080399 6.908959 4.871953 8.183053 3.147900 43 H 7.603173 1.079780 9.804537 2.944188 8.505544 44 H 3.132246 8.544194 5.901979 8.590451 1.080245 45 H 9.153984 2.749567 11.339719 2.161282 9.635382 46 H 7.196812 4.020932 8.792456 2.144871 6.898700 47 H 10.862557 5.081887 13.177265 3.404603 10.967851 48 H 9.295134 5.885277 11.078812 3.404180 8.681608 26 27 28 29 30 26 C 0.000000 27 C 2.412870 0.000000 28 C 1.385559 2.787955 0.000000 29 C 2.786739 1.386020 2.424041 0.000000 30 C 2.408422 2.409110 1.399429 1.398943 0.000000 31 C 3.720791 3.722480 2.454271 2.455614 1.435801 32 H 6.807326 6.140228 8.074921 7.518539 8.387749 33 H 5.724414 4.787636 6.793946 6.022909 6.923406 34 H 6.984748 6.322603 8.189259 7.630458 8.475201 35 H 6.201216 4.735712 7.148627 5.915564 7.027982 36 H 7.666803 6.401494 8.731146 7.638332 8.720954 37 H 6.497638 5.640245 7.608613 6.886725 7.780656 38 H 6.924725 5.149752 7.760888 6.221527 7.457365 39 H 8.772297 6.956613 9.650668 8.027911 9.321830 40 H 11.142401 10.192732 12.370482 11.518846 12.544963 41 H 11.187987 9.439868 12.114743 10.513993 11.810255 42 H 9.236741 8.417145 10.345948 9.618934 10.521008 43 H 2.934361 4.300301 4.263936 5.301980 5.288530 44 H 9.790854 8.146202 10.496624 8.975736 10.125411 45 H 1.084571 3.401215 2.132596 3.871138 3.385782 46 H 3.390710 1.083656 3.871532 2.148516 3.395679 47 H 2.147947 3.871990 1.084060 3.405480 2.155629 48 H 3.870851 2.148121 3.405431 1.084124 2.154932 31 32 33 34 35 31 C 0.000000 32 H 9.794291 0.000000 33 H 8.236404 3.322786 0.000000 34 H 9.838772 2.599343 1.779408 0.000000 35 H 8.276795 3.058763 4.259733 4.719445 0.000000 36 H 10.007173 2.497043 4.737601 4.538227 1.776548 37 H 9.099108 2.478885 4.892889 4.857143 1.774749 38 H 8.622217 4.034569 2.556324 3.475369 3.465729 39 H 10.471542 4.284516 4.507699 4.622999 3.500502 40 H 13.903418 4.514573 6.141087 4.682094 6.489047 41 H 12.955062 5.776736 6.575492 6.169334 5.545220 42 H 11.799467 4.751359 3.639601 2.544290 6.733462 43 H 6.629497 5.160900 4.660319 5.261552 5.932080 44 H 11.106786 6.907218 4.771372 5.186528 7.116401 45 H 4.584843 6.835984 5.985034 7.040184 6.638853 46 H 4.601286 5.572613 4.242256 5.788162 3.924374 47 H 2.673358 8.952528 7.710764 9.048644 8.151903 48 H 2.675252 8.047946 6.473307 8.134885 6.156888 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968936 4.807072 0.000000 39 H 3.112186 4.660666 2.414740 0.000000 40 H 5.009856 6.209490 6.026439 4.947787 0.000000 41 H 4.499239 6.267762 4.753866 2.497862 4.296043 42 H 6.248917 7.041162 4.525630 5.267704 4.288237 43 H 6.833519 5.631181 6.633608 8.310260 9.343316 44 H 7.180067 8.307862 3.719993 4.594550 6.799110 45 H 7.953565 6.666762 7.480425 9.285866 11.195835 46 H 5.599584 5.074039 4.191523 5.927680 9.422321 47 H 9.703325 8.499374 8.807650 10.712421 13.282435 48 H 7.902813 7.329086 6.275636 7.992207 11.846297 41 42 43 44 45 41 H 0.000000 42 H 6.056100 0.000000 43 H 10.455575 7.577985 0.000000 44 H 5.572223 4.163240 9.349200 0.000000 45 H 11.632961 9.331474 2.300020 10.314111 0.000000 46 H 8.414620 7.799360 4.763122 7.314291 4.292613 47 H 13.168801 11.199184 4.723362 11.467000 2.457620 48 H 10.448738 9.981622 6.318118 8.883153 4.955214 46 47 48 46 H 0.000000 47 H 4.955574 0.000000 48 H 2.482256 4.299382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832882 0.0629146 0.0598415 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7475278424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7053541403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 0.000002 0.000003 Rot= 1.000000 0.000007 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 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 -0.000001276 -0.000003328 -0.000005371 2 9 -0.000001109 -0.000000848 -0.000002269 3 9 -0.000000015 0.000000886 0.000000477 4 8 0.000002689 0.000000817 -0.000000844 5 7 0.000001785 -0.000000255 0.000005044 6 7 0.000003078 0.000000936 -0.000000125 7 7 0.000001005 0.000001229 -0.000001576 8 7 0.000000484 -0.000004802 -0.000000500 9 7 -0.000000228 0.000001075 0.000000564 10 6 -0.000001504 -0.000001834 0.000003045 11 6 -0.000001850 0.000002469 -0.000000799 12 6 -0.000000992 -0.000000256 -0.000000154 13 6 -0.000000438 0.000000663 -0.000006053 14 6 0.000000648 -0.000001826 -0.000004026 15 6 -0.000000147 -0.000001313 0.000003889 16 6 -0.000002652 -0.000002231 0.000005249 17 6 0.000000209 0.000001351 0.000000639 18 6 -0.000003609 -0.000003396 -0.000003937 19 6 0.000002967 0.000000213 0.000001178 20 6 -0.000002349 0.000000978 0.000000962 21 6 0.000000218 -0.000002213 0.000003955 22 6 0.000002095 0.000000483 0.000002419 23 6 0.000000790 0.000001396 -0.000003912 24 6 0.000001102 -0.000000467 -0.000000146 25 6 -0.000001163 0.000003840 0.000004988 26 6 0.000002929 -0.000000884 -0.000000110 27 6 -0.000000816 0.000002382 -0.000003002 28 6 -0.000002073 -0.000001885 0.000002762 29 6 -0.000000359 0.000000093 0.000001729 30 6 0.000000961 0.000001620 -0.000002797 31 6 -0.000000910 0.000000564 0.000000423 32 1 0.000000826 -0.000000726 -0.000001333 33 1 -0.000000045 -0.000000574 0.000000437 34 1 0.000000202 -0.000001084 0.000000228 35 1 0.000000075 0.000001362 -0.000001034 36 1 0.000000295 0.000001250 -0.000001277 37 1 -0.000000582 0.000000738 -0.000001847 38 1 -0.000001305 0.000001199 0.000000995 39 1 0.000000750 0.000001659 0.000000888 40 1 -0.000000515 -0.000000850 -0.000000407 41 1 -0.000000228 0.000001973 -0.000000097 42 1 -0.000000341 0.000000281 0.000002158 43 1 0.000000543 -0.000001253 -0.000001266 44 1 0.000000362 0.000000573 0.000002549 45 1 -0.000000283 -0.000001617 -0.000001167 46 1 0.000000527 0.000000551 0.000000255 47 1 0.000000577 -0.000000806 -0.000000428 48 1 -0.000000329 0.000001865 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003878 RMS 0.000000845 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= -1.83D-09 DEPred=-1.74D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.35D-04 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00185 0.00326 0.00339 0.00533 0.00678 Eigenvalues --- 0.00788 0.01005 0.01279 0.01514 0.01559 Eigenvalues --- 0.01749 0.01807 0.01857 0.02087 0.02100 Eigenvalues --- 0.02126 0.02152 0.02161 0.02174 0.02189 Eigenvalues --- 0.02190 0.02203 0.02211 0.02217 0.02218 Eigenvalues --- 0.02248 0.02264 0.02278 0.02287 0.02302 Eigenvalues --- 0.02469 0.02489 0.02515 0.02816 0.03401 Eigenvalues --- 0.03869 0.04682 0.04890 0.05108 0.05560 Eigenvalues --- 0.05631 0.05691 0.05832 0.06381 0.06609 Eigenvalues --- 0.07529 0.07969 0.08135 0.09297 0.12700 Eigenvalues --- 0.14987 0.15456 0.15911 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16024 0.16095 0.16122 0.16436 0.17098 Eigenvalues --- 0.17681 0.18855 0.20253 0.21968 0.22285 Eigenvalues --- 0.22732 0.23067 0.23520 0.24015 0.24194 Eigenvalues --- 0.24354 0.24667 0.24837 0.24999 0.25052 Eigenvalues --- 0.25194 0.25349 0.25904 0.26402 0.26915 Eigenvalues --- 0.27442 0.28911 0.29175 0.30330 0.31074 Eigenvalues --- 0.31420 0.32608 0.33006 0.34076 0.34513 Eigenvalues --- 0.34586 0.34642 0.34796 0.34918 0.35202 Eigenvalues --- 0.35458 0.35491 0.35495 0.35592 0.35638 Eigenvalues --- 0.35698 0.35834 0.35998 0.36067 0.36232 Eigenvalues --- 0.36748 0.40244 0.40532 0.41979 0.42671 Eigenvalues --- 0.43168 0.43490 0.45034 0.45820 0.46662 Eigenvalues --- 0.46737 0.46981 0.47611 0.47727 0.47819 Eigenvalues --- 0.48330 0.49679 0.49850 0.51683 0.52292 Eigenvalues --- 0.53172 0.53453 0.55957 0.56357 0.61119 Eigenvalues --- 0.62742 0.65841 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.97334479D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61632 -0.61632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30119 -0.00000 -0.00001 -0.00001 -0.00001 3.30118 R2 3.24445 0.00000 0.00000 0.00000 0.00001 3.24445 R3 2.55840 -0.00000 -0.00000 -0.00000 -0.00000 2.55840 R4 2.53102 -0.00000 0.00001 -0.00000 0.00001 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00001 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55676 0.00000 0.00000 0.00001 0.00001 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53555 0.00000 -0.00000 0.00000 -0.00000 2.53555 R10 2.44877 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60529 -0.00000 -0.00000 -0.00000 -0.00001 2.60529 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 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0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 0.00000 2.71327 A1 1.56028 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87676 -0.00000 0.00001 -0.00001 0.00000 1.87676 A3 2.09661 0.00000 -0.00001 0.00000 -0.00000 2.09661 A4 1.91008 0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26915 -0.00000 0.00000 -0.00001 -0.00000 2.26915 A6 1.95406 0.00000 -0.00000 -0.00000 -0.00000 1.95406 A7 1.79092 -0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79007 0.00000 0.00000 0.00001 0.00001 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00001 1.87519 A10 1.90161 -0.00000 0.00000 -0.00001 -0.00000 1.90161 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00001 -0.00000 0.00001 1.92486 A13 1.90898 0.00000 0.00001 0.00000 0.00001 1.90899 A14 1.92256 0.00000 -0.00001 0.00001 -0.00000 1.92256 A15 1.94326 0.00000 -0.00001 0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85645 -0.00000 0.00002 -0.00000 0.00001 1.85647 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0.00000 0.00000 0.00001 -3.14155 D116 0.00158 0.00000 0.00001 0.00000 0.00001 0.00159 D117 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13283 -0.00000 -0.00001 -0.00000 -0.00001 3.13282 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00001 -0.00561 D121 0.00373 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000543 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-8.440263D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751528 -1.717626 2.594836 2 9 0 -3.548871 -0.960165 1.777137 3 9 0 -6.994248 -0.946769 -1.385095 4 8 0 -0.814763 0.224313 -1.276528 5 7 0 -2.100901 2.015130 0.698641 6 7 0 1.550647 -1.061484 0.252413 7 7 0 -1.835289 2.723423 -0.423115 8 7 0 -3.641016 3.569016 0.632099 9 7 0 8.615207 1.016009 -1.665450 10 6 0 -1.510293 -0.227889 -0.142824 11 6 0 -0.881164 -1.590455 0.278599 12 6 0 -1.349949 0.812044 0.993751 13 6 0 -2.997610 -0.432002 -0.467430 14 6 0 -0.814169 -2.562915 -0.903348 15 6 0 0.483994 -1.421586 0.894107 16 6 0 -3.942759 -0.784208 0.493864 17 6 0 -3.470387 -0.264259 -1.768834 18 6 0 2.651103 -0.991324 1.079924 19 6 0 -5.287155 -0.962713 0.219563 20 6 0 -4.810720 -0.433970 -2.097274 21 6 0 -3.184514 2.525759 1.303084 22 6 0 2.406328 -1.310030 2.386941 23 6 0 -5.698101 -0.780118 -1.091638 24 6 0 3.944748 -0.575507 0.504441 25 6 0 -2.785474 3.642777 -0.415821 26 6 0 5.143208 -0.716389 1.214052 27 6 0 3.977294 -0.024206 -0.781813 28 6 0 6.345911 -0.306886 0.661257 29 6 0 5.175281 0.386707 -1.344865 30 6 0 6.365640 0.248595 -0.623055 31 6 0 7.609871 0.672965 -1.200399 32 1 0 -1.538157 -2.008930 1.046646 33 1 0 -0.293322 1.071650 1.084146 34 1 0 -1.708916 0.423912 1.946021 35 1 0 -0.148216 -2.172017 -1.673185 36 1 0 -1.807152 -2.710117 -1.334793 37 1 0 -0.434937 -3.531402 -0.568829 38 1 0 -0.996026 1.174846 -1.371506 39 1 0 -2.754178 -0.000303 -2.537205 40 1 0 -5.985234 -1.232322 1.001580 41 1 0 -5.166372 -0.301403 -3.111673 42 1 0 -3.592522 2.113150 2.214427 43 1 0 3.089817 -1.315470 3.222846 44 1 0 -2.855951 4.391433 -1.191371 45 1 0 5.145733 -1.161449 2.203098 46 1 0 3.049111 0.077913 -1.331685 47 1 0 7.270665 -0.420414 1.215449 48 1 0 5.193877 0.815503 -2.340413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442501 0.000000 3 F 8.742489 4.676591 0.000000 4 O 4.605633 4.266521 6.290409 0.000000 5 N 5.066101 3.480251 6.087663 2.960147 0.000000 6 N 2.560480 5.323545 8.701139 3.096142 4.795673 7 N 5.960081 4.620205 6.403950 2.831136 1.352984 8 N 7.148102 4.672589 5.975412 4.776777 2.188822 9 N 9.352017 12.795369 15.734871 9.471134 11.019171 10 C 3.850965 2.894526 5.668667 1.404824 2.467391 11 C 2.836690 3.124027 6.368046 2.390860 3.829418 12 C 3.657719 2.930815 6.372632 2.405414 1.448597 13 C 5.008626 2.370849 4.132821 2.418720 2.855218 14 C 3.924693 4.151194 6.406043 2.812100 5.018023 15 C 1.746909 4.154113 7.832261 3.017849 4.304755 16 C 5.227015 1.353845 3.587269 3.733063 3.357182 17 C 6.243273 3.614464 3.609801 2.744706 3.627608 18 C 2.535914 6.239131 9.955455 4.363813 5.636106 19 C 6.532803 2.334025 2.342935 4.863086 4.387401 20 C 7.389335 4.108552 2.353286 4.132146 4.599821 21 C 5.930208 3.536828 5.813676 4.191272 1.341756 22 C 1.716891 5.996554 10.135632 5.113769 5.849971 23 C 7.487772 3.589077 1.339360 4.988993 4.894727 24 C 3.983822 7.610653 11.107196 5.144366 6.580196 25 C 7.092839 5.155474 6.302158 4.038615 2.088038 26 C 4.711252 8.713710 12.414768 6.525744 7.759121 27 C 4.967393 8.004212 11.026776 4.823931 6.579900 28 C 6.084902 9.978912 13.511359 7.437233 8.760239 29 C 6.286418 9.363322 12.242434 5.992635 7.731139 30 C 6.763068 10.272271 13.434887 7.210118 8.749277 31 C 8.194851 11.664063 14.694826 8.436915 9.985332 32 H 2.779282 2.382540 6.067164 3.302698 4.078094 33 H 3.339754 3.899630 7.421157 2.561769 2.075117 34 H 3.325798 2.308599 6.396080 3.350249 2.059510 35 H 4.385432 4.993772 6.960774 2.518734 5.193336 36 H 4.793106 3.972408 5.478859 3.098243 5.152582 37 H 3.834874 4.670268 7.097265 3.840638 5.928401 38 H 5.210778 4.581401 6.362397 0.972311 2.492456 39 H 6.448024 4.490704 4.494591 2.324025 3.867744 40 H 6.939593 2.571268 2.606888 5.834837 5.072056 41 H 8.342150 5.191409 2.595900 4.751908 5.411278 42 H 5.804337 3.104576 5.821632 4.844627 2.128884 43 H 2.454327 6.803566 11.093125 6.153133 6.663938 44 H 8.041758 6.158878 6.757176 4.640968 3.128748 45 H 4.446552 8.707359 12.660977 7.039577 8.054052 46 H 4.890851 7.367208 10.095637 3.867040 5.864952 47 H 6.788565 10.847544 14.509570 8.485268 9.696661 48 H 7.106890 9.825623 12.351867 6.130670 7.993044 6 7 8 9 10 6 N 0.000000 7 N 5.123125 0.000000 8 N 6.966997 2.255916 0.000000 9 N 7.609348 10.661684 12.728376 0.000000 10 C 3.196943 2.982353 4.422327 10.314621 0.000000 11 C 2.488815 4.473511 5.861902 10.037631 1.558841 12 C 3.531734 2.428257 3.602870 10.315875 1.548863 13 C 4.647694 3.362984 4.198939 11.763906 1.535950 14 C 3.030253 5.405431 6.924540 10.114475 2.552515 15 C 1.295837 4.929021 6.480005 8.866218 2.545058 16 C 5.505696 4.193537 4.365859 12.868796 2.575219 17 C 5.470996 3.662069 4.526322 12.153656 2.546999 18 C 1.378659 6.015495 7.783830 6.865638 4.403993 19 C 6.838594 5.090778 4.839064 14.168425 3.864710 20 C 6.810418 4.650282 4.984133 13.510900 3.841245 21 C 6.032741 2.199828 1.321741 12.260707 3.532173 22 C 2.313044 6.492801 7.965860 7.770618 4.786508 23 C 7.377668 5.257665 5.110561 14.436970 4.329312 24 C 2.455893 6.719532 8.645066 5.390225 5.504294 25 C 6.432617 1.322165 1.354816 11.765926 4.084443 26 C 3.735015 7.950600 9.791116 4.831925 6.807997 27 C 2.834464 6.439273 8.541020 4.834573 5.528417 28 C 4.871460 8.791511 10.712711 3.509034 7.897640 29 C 4.217407 7.447009 9.579278 3.511678 6.820522 30 C 5.066252 8.568546 10.617616 2.595392 7.904933 31 C 6.467856 9.696370 11.761276 1.159591 9.225366 32 H 3.327037 4.964237 5.975563 10.936019 2.141897 33 H 2.939772 2.716220 4.200981 9.323371 2.162239 34 H 3.962254 3.304017 3.918046 10.953575 2.197174 35 H 2.797740 5.326745 7.104467 9.325296 2.824338 36 H 4.063499 5.509565 6.830757 11.073342 2.769543 37 H 3.273756 6.411322 7.882709 10.187572 3.500152 38 H 3.758168 2.000474 4.091754 9.617038 1.934372 39 H 5.238281 3.568251 4.854999 11.447958 2.707786 40 H 7.574954 5.907598 5.355812 15.011359 4.726907 41 H 7.550704 5.241567 5.596667 13.919735 4.710242 42 H 6.354525 3.227527 2.150735 12.856353 3.920813 43 H 3.355149 7.339098 8.710585 7.736999 5.802722 44 H 7.157997 2.101006 2.148892 11.966859 4.924265 45 H 4.091431 8.409750 10.102094 5.634202 7.118817 46 H 2.460282 5.628640 7.797567 5.654453 4.721766 47 H 5.835839 9.771745 11.632740 3.488650 8.887474 48 H 4.849634 7.531624 9.719722 3.493032 7.131897 11 12 13 14 15 11 C 0.000000 12 C 2.550138 0.000000 13 C 2.525454 2.529326 0.000000 14 C 1.532047 3.908504 3.081920 0.000000 15 C 1.506991 2.891779 3.867121 2.493733 0.000000 16 C 3.173285 3.085542 1.393356 3.860580 4.490277 17 C 3.557367 3.645074 1.394743 3.617787 4.905894 18 C 3.671238 4.389531 5.883460 4.290848 2.217208 19 C 4.450877 4.387565 2.448598 4.881515 5.828528 20 C 4.735361 4.804573 2.437983 4.682979 6.160986 21 C 4.826822 2.529453 3.452247 6.031707 5.404327 22 C 3.915526 4.533629 6.174213 4.771511 2.436465 23 C 5.073173 5.078411 2.793470 5.202558 6.524796 24 C 4.936653 5.495319 7.011523 5.345928 3.583923 25 C 5.612071 3.472848 4.080624 6.529499 6.168721 26 C 6.158906 6.674259 8.317522 6.586606 4.723128 27 C 5.213657 5.677276 6.993884 5.423830 4.118801 28 C 7.350142 7.783882 9.412277 7.668402 5.971502 29 C 6.574597 6.944686 8.260528 6.690943 5.503734 30 C 7.530687 7.903281 9.389242 7.715750 6.299606 31 C 8.911126 9.225617 10.690034 9.029042 7.717008 32 H 1.093919 2.827741 2.628523 2.152565 2.111241 33 H 2.842757 1.091800 3.461435 4.175103 2.618504 34 H 2.742835 1.089184 2.866718 4.223816 3.053071 35 H 2.164460 4.178676 3.549724 1.090386 2.748422 36 H 2.171205 4.246973 2.712806 1.092625 3.446398 37 H 2.164377 4.705787 4.022916 1.092559 2.726892 38 H 3.222255 2.418952 2.721332 3.771353 3.750323 39 H 3.737047 3.885798 2.128284 3.605566 4.927445 40 H 5.167445 5.066099 3.424091 5.669140 6.472888 41 H 5.614144 5.714836 3.422368 5.378923 7.016247 42 H 4.981524 2.865669 3.744874 6.269398 5.554781 43 H 4.951050 5.404323 7.173243 5.815729 3.496369 44 H 6.468662 4.455875 4.879517 7.253606 7.021086 45 H 6.341232 6.895729 8.601037 6.865460 4.849014 46 H 4.563281 5.029745 6.129420 4.699189 3.712476 47 H 8.288486 8.711090 10.405272 8.628102 6.867642 48 H 7.039459 7.344272 8.494986 7.040986 6.135934 16 17 18 19 20 16 C 0.000000 17 C 2.369237 0.000000 18 C 6.623094 6.790927 0.000000 19 C 1.383657 2.782482 7.984797 0.000000 20 C 2.754999 1.390383 8.129208 2.423694 0.000000 21 C 3.490796 4.159640 6.817191 4.214803 4.792387 22 C 6.646136 7.273230 1.367400 8.000490 8.541747 23 C 2.365388 2.384829 8.629571 1.386169 1.385123 24 C 7.890274 7.762015 1.475670 9.244410 9.134942 25 C 4.665301 4.191024 7.298529 5.279457 4.852708 26 C 9.114717 9.126667 2.510810 10.480561 10.494061 27 C 8.058051 7.516634 2.481967 9.365552 8.895366 28 C 10.301096 10.112708 3.780918 11.659907 11.493304 29 C 9.374999 8.680500 3.761655 10.664471 10.047877 30 C 10.420042 9.915809 4.270283 11.745846 11.293814 31 C 11.766781 11.134344 5.706059 13.077653 12.502030 32 H 2.754564 3.834621 4.311210 3.979149 4.803582 33 H 4.136549 4.474136 3.595208 5.461183 5.726711 34 H 2.925470 4.168514 4.665059 4.207991 5.167726 35 H 4.584830 3.832168 4.099979 5.608351 4.993956 36 H 3.407921 2.989476 5.353610 4.192835 3.844950 37 H 4.580524 4.618246 4.323659 5.546507 5.574738 38 H 4.000091 2.889871 4.899321 5.051183 4.203203 39 H 3.348822 1.083062 6.578967 3.865485 2.147317 40 H 2.151810 3.864814 8.640054 1.082383 3.408775 41 H 3.837997 2.163552 8.897100 3.398389 1.083082 42 H 3.387873 4.640404 7.064539 4.038836 5.153890 43 H 7.562189 8.310126 2.211257 8.906055 9.565522 44 H 5.550534 4.731433 8.028729 6.047179 5.284534 45 H 9.255511 9.529886 2.741102 10.621632 10.869838 46 H 7.277509 6.543091 2.667871 8.542986 7.913602 47 H 11.242505 11.149015 4.656679 12.608915 12.527337 48 H 9.698985 8.749975 4.629150 10.934696 10.085250 21 22 23 24 25 21 C 0.000000 22 C 6.866260 0.000000 23 C 4.793917 8.835331 0.000000 24 C 7.815500 2.539699 9.776188 0.000000 25 C 2.088443 7.703284 5.338738 7.996042 0.000000 26 C 8.937024 3.036214 11.083964 1.399894 9.193630 27 C 7.882931 3.763280 9.709823 1.399800 7.701672 28 C 9.963173 4.416401 12.180099 2.421225 10.007104 29 C 9.026259 4.946958 10.938740 2.420743 8.650939 30 C 10.005045 5.212057 12.116586 2.794836 9.762495 31 C 11.234723 6.624057 13.387509 4.230636 10.839675 32 H 4.831114 4.224194 4.836049 5.693060 5.969624 33 H 3.243664 3.828548 6.113487 4.583712 3.882193 34 H 2.647361 4.487337 5.156614 5.919535 4.135017 35 H 6.336117 4.873740 5.751243 4.903392 6.507529 36 H 6.022451 5.793527 4.350116 6.404974 6.493142 37 H 6.910386 4.663031 5.961861 5.391740 7.550979 38 H 3.710509 5.645932 5.099972 5.567239 3.194706 39 H 4.616709 7.252132 3.371121 7.379571 4.215838 40 H 4.696606 8.505502 2.160670 9.964090 6.001173 41 H 5.604523 9.412644 2.142999 9.806320 5.337869 42 H 1.080400 6.908988 4.871809 8.183114 3.147902 43 H 7.603142 1.079780 9.804534 2.944177 8.505479 44 H 3.132251 8.544154 5.901923 8.590446 1.080246 45 H 9.154154 2.749585 11.339728 2.161280 9.635527 46 H 7.196669 4.020913 8.792472 2.144873 6.898511 47 H 10.862706 5.081889 13.177289 3.404602 10.967977 48 H 9.295025 5.885253 11.078837 3.404178 8.681451 26 27 28 29 30 26 C 0.000000 27 C 2.412872 0.000000 28 C 1.385557 2.787957 0.000000 29 C 2.786738 1.386020 2.424040 0.000000 30 C 2.408422 2.409112 1.399430 1.398942 0.000000 31 C 3.720793 3.722482 2.454275 2.455614 1.435802 32 H 6.807300 6.140244 8.074900 7.518554 8.387749 33 H 5.724493 4.787573 6.794013 6.022861 6.923418 34 H 6.984817 6.322568 8.189317 7.630431 8.475219 35 H 6.201142 4.735765 7.148567 5.915613 7.027976 36 H 7.666751 6.401540 8.731103 7.638376 8.720956 37 H 6.497589 5.640352 7.608581 6.886825 7.780692 38 H 6.924744 5.149697 7.760908 6.221487 7.457362 39 H 8.772310 6.956629 9.650687 8.027937 9.321856 40 H 11.142421 10.192742 12.370504 11.518861 12.544984 41 H 11.188009 9.439900 12.114771 10.514033 11.810292 42 H 9.236884 8.417117 10.346080 9.618915 10.521067 43 H 2.934376 4.300263 4.263933 5.301938 5.288503 44 H 9.790938 8.146094 10.496699 8.975638 10.125405 45 H 1.084572 3.401215 2.132599 3.871137 3.385785 46 H 3.390713 1.083656 3.871534 2.148517 3.395681 47 H 2.147947 3.871993 1.084061 3.405479 2.155630 48 H 3.870851 2.148121 3.405431 1.084125 2.154932 31 32 33 34 35 31 C 0.000000 32 H 9.794294 0.000000 33 H 8.236416 3.322800 0.000000 34 H 9.838789 2.599376 1.779410 0.000000 35 H 8.276796 3.058760 4.259731 4.719458 0.000000 36 H 10.007178 2.497053 4.737585 4.538230 1.776549 37 H 9.099149 2.478866 4.892900 4.857160 1.774750 38 H 8.622217 4.034575 2.556300 3.475356 3.465730 39 H 10.471573 4.284540 4.507670 4.622970 3.500558 40 H 13.903442 4.514603 6.141089 4.682091 6.489081 41 H 12.955104 5.776782 6.575469 6.169307 5.545298 42 H 11.799524 4.751386 3.639640 2.544315 6.733455 43 H 6.629468 5.160899 4.660259 5.261518 5.932086 44 H 11.106778 6.907239 4.771374 5.186535 7.116379 45 H 4.584849 6.835934 5.985157 7.040289 6.638728 46 H 4.601288 5.572649 4.242124 5.788082 3.924501 47 H 2.673361 8.952499 7.710862 9.048729 8.151817 48 H 2.675252 8.047974 6.473220 8.134827 6.156982 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968905 4.807065 0.000000 39 H 3.112193 4.660691 2.414731 0.000000 40 H 5.009879 6.209489 6.026457 4.947787 0.000000 41 H 4.499285 6.267808 4.753869 2.497870 4.296044 42 H 6.248873 7.041152 4.525607 5.267591 4.288152 43 H 6.833551 5.631256 6.633541 8.310243 9.343313 44 H 7.180011 8.307839 3.719974 4.594451 6.799122 45 H 7.953468 6.666643 7.480460 9.285867 11.195851 46 H 5.599680 5.074219 4.191418 5.927695 9.422327 47 H 9.703259 8.499306 8.807689 10.712441 13.282462 48 H 7.902890 7.329232 6.275573 7.992237 11.846309 41 42 43 44 45 41 H 0.000000 42 H 6.055939 0.000000 43 H 10.455578 7.577995 0.000000 44 H 5.572101 4.163240 9.349129 0.000000 45 H 11.632969 9.331679 2.300086 10.314256 0.000000 46 H 8.414654 7.799256 4.763080 7.314090 4.292614 47 H 13.168828 11.199364 4.723373 11.467128 2.457625 48 H 10.448783 9.981546 6.318066 8.882979 4.955215 46 47 48 46 H 0.000000 47 H 4.955577 0.000000 48 H 2.482255 4.299383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832928 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7484100944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7062362280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000002 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2412 764. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000689 0.000000822 -0.000001448 2 9 0.000000276 -0.000000777 -0.000001692 3 9 0.000002332 0.000001097 0.000000649 4 8 0.000001924 0.000001413 0.000000560 5 7 0.000003699 0.000000640 0.000002356 6 7 0.000001036 0.000001712 -0.000001464 7 7 0.000002385 0.000000429 0.000001067 8 7 0.000002278 0.000001963 0.000006029 9 7 0.000001681 0.000002164 0.000000220 10 6 -0.000000746 0.000000011 -0.000000070 11 6 -0.000001101 -0.000001037 -0.000000583 12 6 -0.000000361 0.000001062 0.000001981 13 6 0.000000533 0.000000364 -0.000002139 14 6 0.000000383 -0.000000765 -0.000003114 15 6 -0.000000362 -0.000003558 0.000000741 16 6 -0.000002860 -0.000001443 0.000001758 17 6 -0.000000884 0.000000994 -0.000000354 18 6 -0.000002073 -0.000000190 -0.000001416 19 6 0.000003895 -0.000000110 0.000002165 20 6 0.000000425 0.000001518 0.000000627 21 6 -0.000004945 -0.000002786 -0.000000288 22 6 0.000001441 -0.000003591 -0.000000141 23 6 -0.000003817 0.000000679 -0.000003439 24 6 0.000000485 -0.000000175 0.000000164 25 6 -0.000003382 -0.000002680 0.000001875 26 6 0.000001503 -0.000001370 0.000000687 27 6 0.000000153 0.000001491 -0.000002578 28 6 0.000000441 -0.000001171 0.000001889 29 6 -0.000000692 0.000000982 -0.000000132 30 6 0.000000976 0.000001753 -0.000001470 31 6 -0.000003670 -0.000001311 0.000000749 32 1 -0.000000174 0.000000487 -0.000001597 33 1 0.000000099 -0.000001366 0.000000650 34 1 0.000000281 -0.000001277 0.000000295 35 1 -0.000000031 0.000001303 -0.000001271 36 1 0.000000351 0.000001031 -0.000001491 37 1 -0.000000414 0.000000804 -0.000001721 38 1 -0.000001303 0.000000643 0.000000697 39 1 0.000000105 0.000001662 0.000000465 40 1 -0.000000815 -0.000000743 -0.000000746 41 1 -0.000000310 0.000001984 -0.000000200 42 1 0.000000631 -0.000001252 0.000001476 43 1 0.000000481 -0.000002259 -0.000001222 44 1 0.000000712 0.000000477 0.000002994 45 1 -0.000000220 -0.000001288 -0.000001581 46 1 0.000000442 0.000000821 0.000000521 47 1 0.000000032 -0.000000734 -0.000000712 48 1 -0.000000135 0.000001579 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006029 RMS 0.000001633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002537 RMS 0.000000681 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= -5.87D-10 DEPred=-8.44D-10 R= 6.95D-01 Trust test= 6.95D-01 RLast= 4.77D-04 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00138 0.00319 0.00331 0.00549 0.00681 Eigenvalues --- 0.00766 0.01001 0.01294 0.01458 0.01513 Eigenvalues --- 0.01742 0.01807 0.01859 0.02083 0.02100 Eigenvalues --- 0.02147 0.02152 0.02162 0.02179 0.02188 Eigenvalues --- 0.02190 0.02207 0.02212 0.02217 0.02220 Eigenvalues --- 0.02248 0.02266 0.02278 0.02288 0.02302 Eigenvalues --- 0.02467 0.02504 0.02518 0.02855 0.03855 Eigenvalues --- 0.04554 0.04900 0.05099 0.05474 0.05577 Eigenvalues --- 0.05631 0.05694 0.06054 0.06421 0.06567 Eigenvalues --- 0.07579 0.08010 0.08185 0.09325 0.12729 Eigenvalues --- 0.14985 0.15310 0.15903 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16041 0.16098 0.16285 0.16356 0.17097 Eigenvalues --- 0.17678 0.18903 0.20698 0.21954 0.22211 Eigenvalues --- 0.22759 0.22959 0.23463 0.24024 0.24192 Eigenvalues --- 0.24462 0.24748 0.24825 0.24998 0.25106 Eigenvalues --- 0.25247 0.25312 0.25906 0.26508 0.27051 Eigenvalues --- 0.27617 0.28822 0.29199 0.30350 0.30881 Eigenvalues --- 0.31468 0.32621 0.33037 0.34154 0.34513 Eigenvalues --- 0.34589 0.34645 0.34796 0.34944 0.35173 Eigenvalues --- 0.35473 0.35490 0.35519 0.35592 0.35661 Eigenvalues --- 0.35680 0.35790 0.35999 0.36066 0.36246 Eigenvalues --- 0.36980 0.40261 0.40827 0.41991 0.42715 Eigenvalues --- 0.43166 0.43509 0.44937 0.45809 0.46619 Eigenvalues --- 0.46742 0.46928 0.47615 0.47743 0.47833 Eigenvalues --- 0.48532 0.49731 0.50032 0.50699 0.52026 Eigenvalues --- 0.53091 0.53442 0.55654 0.57143 0.61450 Eigenvalues --- 0.62837 0.66043 1.29265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.70506122D-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= 1.38290264D-03 Quartic linear search produced a step of -0.24341. Iteration 1 RMS(Cart)= 0.00005952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00000 -0.00001 -0.00001 3.30117 R2 3.24445 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55840 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60529 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00001 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63306 0.00000 -0.00000 0.00001 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87676 -0.00000 -0.00000 -0.00000 -0.00000 1.87676 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91009 A5 2.26915 -0.00000 0.00000 -0.00000 -0.00000 2.26915 A6 1.95406 -0.00000 0.00000 -0.00000 -0.00000 1.95406 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87519 0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90161 A11 1.93013 0.00000 0.00000 0.00000 0.00001 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85647 -0.00000 -0.00000 0.00000 -0.00000 1.85647 A18 1.92476 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A20 1.87566 0.00000 0.00000 -0.00000 0.00000 1.87566 A21 1.93314 -0.00000 -0.00000 0.00000 0.00000 1.93314 A22 1.89767 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87886 0.00000 0.00000 -0.00000 -0.00000 1.87886 A24 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A25 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14675 -0.00000 0.00000 -0.00001 -0.00001 2.14674 A28 2.10534 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92180 -0.00000 0.00000 -0.00000 -0.00000 1.92180 A31 1.92880 0.00000 0.00000 -0.00000 -0.00000 1.92880 A32 1.91945 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89328 0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11458 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18285 -0.00000 -0.00000 -0.00000 -0.00000 2.18285 A39 2.08226 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-0.00000 1.92155 A58 2.11199 0.00000 -0.00000 0.00001 0.00001 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08518 0.00000 -0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12331 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 -0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 -0.00000 0.00001 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A74 2.10163 0.00000 -0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A82 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14060 -0.00000 -0.00000 -0.00000 -0.00001 3.14060 A85 3.14083 -0.00000 -0.00000 -0.00001 -0.00001 3.14082 D1 0.00692 -0.00000 -0.00001 -0.00002 -0.00003 0.00689 D2 -3.13926 -0.00000 -0.00001 -0.00000 -0.00001 -3.13927 D3 -0.00591 0.00000 0.00001 0.00001 0.00002 -0.00588 D4 3.12239 0.00000 0.00001 -0.00001 0.00000 3.12239 D5 -2.82987 -0.00000 -0.00001 -0.00002 -0.00003 -2.82990 D6 -0.74452 -0.00000 -0.00001 -0.00002 -0.00003 -0.74455 D7 1.37099 -0.00000 -0.00001 -0.00002 -0.00003 1.37096 D8 3.03578 -0.00000 0.00001 -0.00003 -0.00002 3.03576 D9 0.01152 0.00000 -0.00000 0.00001 0.00001 0.01153 D10 -1.03269 0.00000 0.00001 0.00000 0.00001 -1.03267 D11 1.05083 0.00000 0.00001 0.00001 0.00001 1.05084 D12 3.11658 0.00000 0.00001 0.00001 0.00001 3.11659 D13 1.96427 -0.00000 0.00002 -0.00005 -0.00003 1.96425 D14 -2.23540 -0.00000 0.00002 -0.00004 -0.00002 -2.23543 D15 -0.16965 -0.00000 0.00002 -0.00004 -0.00002 -0.16968 D16 -0.01780 -0.00000 -0.00001 -0.00003 -0.00003 -0.01783 D17 3.12835 0.00000 -0.00000 0.00001 0.00000 3.12836 D18 -3.02681 -0.00000 -0.00002 0.00002 0.00000 -3.02681 D19 0.11935 0.00000 -0.00002 0.00005 0.00004 0.11938 D20 -0.00583 0.00000 0.00001 0.00002 0.00003 -0.00580 D21 3.14056 0.00000 0.00000 0.00000 0.00001 3.14057 D22 0.00111 0.00000 0.00000 -0.00002 -0.00001 0.00110 D23 -3.12670 -0.00000 -0.00000 -0.00001 -0.00001 -3.12671 D24 -0.00189 0.00000 0.00001 0.00001 0.00002 -0.00187 D25 3.13403 -0.00000 -0.00000 -0.00001 -0.00001 3.13402 D26 0.01538 0.00000 0.00001 0.00003 0.00004 0.01542 D27 -3.13101 0.00000 0.00001 -0.00000 0.00000 -3.13101 D28 -0.00832 -0.00000 -0.00001 -0.00002 -0.00004 -0.00836 D29 3.13906 -0.00000 -0.00000 -0.00000 -0.00001 3.13906 D30 -0.90485 -0.00000 -0.00000 -0.00002 -0.00002 -0.90487 D31 1.26217 -0.00000 -0.00000 -0.00002 -0.00002 1.26214 D32 -2.97462 -0.00000 -0.00000 -0.00002 -0.00002 -2.97465 D33 -2.97528 0.00000 -0.00000 -0.00001 -0.00002 -2.97530 D34 -0.80827 0.00000 -0.00000 -0.00002 -0.00002 -0.80828 D35 1.23813 0.00000 -0.00000 -0.00001 -0.00002 1.23811 D36 1.19095 0.00000 -0.00000 -0.00002 -0.00002 1.19094 D37 -2.92521 -0.00000 -0.00000 -0.00002 -0.00002 -2.92523 D38 -0.87882 -0.00000 -0.00000 -0.00002 -0.00002 -0.87884 D39 1.23644 0.00000 0.00000 0.00000 0.00001 1.23645 D40 -0.84739 -0.00000 0.00000 0.00000 0.00000 -0.84738 D41 -2.95363 0.00000 0.00000 0.00000 0.00000 -2.95362 D42 -2.99254 0.00000 0.00000 -0.00000 0.00000 -2.99254 D43 1.20682 0.00000 0.00000 -0.00001 -0.00000 1.20682 D44 -0.89942 0.00000 0.00000 -0.00001 -0.00000 -0.89942 D45 -0.88368 -0.00000 0.00000 0.00000 0.00000 -0.88368 D46 -2.96751 -0.00000 -0.00000 -0.00000 -0.00000 -2.96751 D47 1.20944 -0.00000 0.00000 -0.00000 -0.00000 1.20943 D48 -3.05926 0.00000 0.00000 -0.00001 -0.00000 -3.05927 D49 0.07887 0.00000 0.00001 -0.00001 -0.00000 0.07887 D50 1.16213 -0.00000 0.00000 -0.00000 -0.00000 1.16213 D51 -1.98292 -0.00000 0.00001 -0.00001 -0.00000 -1.98292 D52 -0.95621 0.00000 0.00001 -0.00001 -0.00000 -0.95621 D53 2.18192 0.00000 0.00001 -0.00001 -0.00000 2.18192 D54 1.11772 0.00000 -0.00001 0.00004 0.00003 1.11775 D55 -0.98365 0.00000 -0.00001 0.00004 0.00003 -0.98362 D56 -3.07348 0.00000 -0.00001 0.00004 0.00003 -3.07345 D57 -1.06825 0.00000 -0.00001 0.00004 0.00003 -1.06822 D58 3.11357 0.00000 -0.00001 0.00004 0.00003 3.11360 D59 1.02374 0.00000 -0.00001 0.00004 0.00003 1.02377 D60 -3.12315 -0.00000 -0.00001 0.00004 0.00003 -3.12312 D61 1.05867 -0.00000 -0.00001 0.00004 0.00003 1.05869 D62 -1.03116 -0.00000 -0.00001 0.00004 0.00003 -1.03113 D63 1.92869 -0.00000 0.00000 -0.00002 -0.00001 1.92868 D64 -1.21803 -0.00000 0.00001 0.00000 0.00001 -1.21802 D65 -2.17723 -0.00000 0.00000 -0.00002 -0.00001 -2.17724 D66 0.95924 0.00000 0.00001 0.00000 0.00001 0.95925 D67 -0.10620 0.00000 0.00001 -0.00002 -0.00001 -0.10622 D68 3.03026 0.00000 0.00001 0.00000 0.00001 3.03027 D69 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D70 3.13349 0.00000 0.00001 -0.00001 -0.00000 3.13349 D71 -3.13979 0.00000 -0.00000 0.00000 0.00000 -3.13979 D72 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13563 -0.00000 -0.00000 0.00001 0.00000 -3.13563 D74 0.01399 -0.00000 -0.00000 0.00001 0.00000 0.01399 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D81 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D82 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D83 3.13421 -0.00000 -0.00000 0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00409 -0.00000 -0.00001 0.00000 -0.00001 0.00408 D86 -3.12286 -0.00000 -0.00001 0.00002 0.00001 -3.12284 D87 3.13063 -0.00000 -0.00000 -0.00001 -0.00002 3.13062 D88 0.00368 0.00000 -0.00000 0.00001 0.00001 0.00369 D89 -2.93301 0.00000 -0.00004 0.00013 0.00009 -2.93292 D90 0.21042 0.00000 -0.00004 0.00014 0.00010 0.21051 D91 0.22416 -0.00000 -0.00005 0.00014 0.00010 0.22426 D92 -2.91560 -0.00000 -0.00005 0.00015 0.00010 -2.91550 D93 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14147 D94 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00192 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12978 0.00000 -0.00000 0.00001 0.00001 -3.12977 D102 0.02608 0.00000 -0.00001 0.00002 0.00001 0.02609 D103 0.00999 0.00000 -0.00000 0.00001 0.00000 0.00999 D104 -3.11734 0.00000 -0.00000 0.00001 0.00001 -3.11733 D105 3.13161 -0.00000 0.00000 -0.00001 -0.00001 3.13160 D106 -0.00864 0.00000 0.00000 -0.00001 -0.00001 -0.00865 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 0.00000 -0.00001 -0.00001 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12259 -0.00000 0.00000 -0.00001 -0.00001 3.12258 D112 -0.01218 0.00000 0.00000 -0.00001 -0.00000 -0.01218 D113 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 -0.00000 0.00000 0.00000 0.00160 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13282 -0.00000 0.00000 -0.00001 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.280763D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751538 -1.717561 2.594865 2 9 0 -3.548883 -0.960158 1.777132 3 9 0 -6.994235 -0.946780 -1.385125 4 8 0 -0.814741 0.224313 -1.276504 5 7 0 -2.100911 2.015138 0.698642 6 7 0 1.550645 -1.061468 0.252426 7 7 0 -1.835295 2.723418 -0.423123 8 7 0 -3.641036 3.569009 0.632071 9 7 0 8.615212 1.016004 -1.665454 10 6 0 -1.510291 -0.227885 -0.142809 11 6 0 -0.881165 -1.590445 0.278632 12 6 0 -1.349960 0.812055 0.993764 13 6 0 -2.997605 -0.432005 -0.467434 14 6 0 -0.814173 -2.562925 -0.903302 15 6 0 0.483997 -1.421570 0.894132 16 6 0 -3.942762 -0.784210 0.493857 17 6 0 -3.470372 -0.264268 -1.768841 18 6 0 2.651107 -0.991309 1.079925 19 6 0 -5.287154 -0.962718 0.219544 20 6 0 -4.810702 -0.433984 -2.097292 21 6 0 -3.184546 2.525750 1.303059 22 6 0 2.406345 -1.310000 2.386949 23 6 0 -5.698090 -0.780128 -1.091662 24 6 0 3.944752 -0.575504 0.504432 25 6 0 -2.785498 3.642756 -0.415850 26 6 0 5.143227 -0.716492 1.213999 27 6 0 3.977282 -0.024105 -0.781780 28 6 0 6.345930 -0.306993 0.661203 29 6 0 5.175270 0.386803 -1.344834 30 6 0 6.365644 0.248588 -0.623067 31 6 0 7.609874 0.672954 -1.200412 32 1 0 -1.538158 -2.008906 1.046687 33 1 0 -0.293333 1.071659 1.084170 34 1 0 -1.708938 0.423926 1.946031 35 1 0 -0.148197 -2.172053 -1.673131 36 1 0 -1.807152 -2.710109 -1.334761 37 1 0 -0.434971 -3.531415 -0.568759 38 1 0 -0.996026 1.174840 -1.371501 39 1 0 -2.754155 -0.000315 -2.537205 40 1 0 -5.985242 -1.232323 1.001555 41 1 0 -5.166347 -0.301422 -3.111694 42 1 0 -3.592561 2.113150 2.214404 43 1 0 3.089844 -1.315426 3.222846 44 1 0 -2.855970 4.391405 -1.191407 45 1 0 5.145758 -1.161637 2.203007 46 1 0 3.049088 0.078090 -1.331619 47 1 0 7.270697 -0.420602 1.215357 48 1 0 5.193856 0.815675 -2.340350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442518 0.000000 3 F 8.742506 4.676590 0.000000 4 O 4.605605 4.266520 6.290422 0.000000 5 N 5.066080 3.480251 6.087665 2.960150 0.000000 6 N 2.560479 5.323549 8.701131 3.096111 4.795672 7 N 5.960055 4.620199 6.403941 2.831133 1.352986 8 N 7.148083 4.672580 5.975397 4.776777 2.188821 9 N 9.352009 12.795383 15.734864 9.471118 11.019188 10 C 3.850956 2.894522 5.668668 1.404826 2.467392 11 C 2.836690 3.124018 6.368046 2.390859 3.829414 12 C 3.657701 2.930813 6.372633 2.405414 1.448596 13 C 5.008632 2.370849 4.132820 2.418728 2.855224 14 C 3.924699 4.151172 6.406032 2.812113 5.018025 15 C 1.746906 4.154120 7.832266 3.017832 4.304755 16 C 5.227028 1.353844 3.587267 3.733070 3.357187 17 C 6.243277 3.614464 3.609801 2.744720 3.627615 18 C 2.535912 6.239147 9.955455 4.363782 5.636113 19 C 6.532820 2.334025 2.342934 4.863094 4.387403 20 C 7.389345 4.108553 2.353286 4.132161 4.599828 21 C 5.930194 3.536811 5.813650 4.191268 1.341756 22 C 1.716893 5.996583 10.135648 5.113746 5.849980 23 C 7.487787 3.589078 1.339360 4.989005 4.894732 24 C 3.983821 7.610670 11.107192 5.144338 6.580211 25 C 7.092815 5.155458 6.302127 4.038609 2.088036 26 C 4.711249 8.713741 12.414768 6.525726 7.759184 27 C 4.967389 8.004211 11.026765 4.823893 6.579862 28 C 6.084898 9.978940 13.511357 7.437217 8.760297 29 C 6.286413 9.363324 12.242423 5.992604 7.731111 30 C 6.763063 10.272286 13.434879 7.210096 8.749294 31 C 8.194844 11.664077 14.694817 8.436895 9.985349 32 H 2.779288 2.382528 6.067173 3.302698 4.078082 33 H 3.339716 3.899626 7.421159 2.561765 2.075119 34 H 3.325792 2.308596 6.396077 3.350248 2.059508 35 H 4.385416 4.993763 6.960781 2.518762 5.193357 36 H 4.793121 3.972384 5.478840 3.098243 5.152570 37 H 3.834890 4.670226 7.097234 3.840653 5.928398 38 H 5.210760 4.581395 6.362387 0.972311 2.492461 39 H 6.448020 4.490701 4.494593 2.324038 3.867750 40 H 6.939617 2.571271 2.606883 5.834845 5.072059 41 H 8.342159 5.191410 2.595901 4.751926 5.411285 42 H 5.804334 3.104567 5.821612 4.844628 2.128887 43 H 2.454333 6.803603 11.093148 6.153107 6.663947 44 H 8.041731 6.158862 6.757143 4.640961 3.128746 45 H 4.446547 8.707397 12.660975 7.039560 8.054143 46 H 4.890846 7.367192 10.095621 3.866988 5.864861 47 H 6.788563 10.847582 14.509571 8.485257 9.696745 48 H 7.106886 9.825616 12.351852 6.130637 7.992985 6 7 8 9 10 6 N 0.000000 7 N 5.123116 0.000000 8 N 6.966994 2.255917 0.000000 9 N 7.609354 10.661696 12.728397 0.000000 10 C 3.196935 2.982347 4.422321 10.314626 0.000000 11 C 2.488815 4.473504 5.861892 10.037640 1.558840 12 C 3.531739 2.428257 3.602867 10.315895 1.548864 13 C 4.647687 3.362978 4.198932 11.763907 1.535953 14 C 3.030255 5.405431 6.924532 10.114490 2.552517 15 C 1.295838 4.929016 6.480004 8.866223 2.545057 16 C 5.505695 4.193533 4.365852 12.868803 2.575220 17 C 5.470983 3.662063 4.526314 12.153647 2.547003 18 C 1.378657 6.015493 7.783839 6.865636 4.403990 19 C 6.838591 5.090771 4.839052 14.168428 3.864709 20 C 6.810407 4.650277 4.984124 13.510889 3.841249 21 C 6.032743 2.199831 1.321741 12.260738 3.532162 22 C 2.313046 6.492802 7.965873 7.770605 4.786510 23 C 7.377661 5.257657 5.110550 14.436965 4.329314 24 C 2.455895 6.719538 8.645083 5.390222 5.504294 25 C 6.432609 1.322165 1.354815 11.765948 4.084430 26 C 3.735008 7.950656 9.791193 4.831922 6.808008 27 C 2.834480 6.439222 8.540973 4.834573 5.528406 28 C 4.871457 8.791565 10.712784 3.509031 7.897651 29 C 4.217421 7.446969 9.579241 3.511679 6.820515 30 C 5.066256 8.568557 10.617637 2.595391 7.904936 31 C 6.467860 9.696381 11.761297 1.159591 9.225369 32 H 3.327039 4.964224 5.975545 10.936028 2.141894 33 H 2.939776 2.716227 4.200984 9.323396 2.162239 34 H 3.962269 3.304016 3.918040 10.953605 2.197174 35 H 2.797719 5.326768 7.104483 9.325294 2.824353 36 H 4.063493 5.509546 6.830731 11.073344 2.769533 37 H 3.273782 6.411322 7.882694 10.187619 3.500150 38 H 3.758157 2.000472 4.091751 9.617044 1.934370 39 H 5.238262 3.568245 4.854992 11.447941 2.707789 40 H 7.574957 5.907592 5.355801 15.011368 4.726907 41 H 7.550692 5.241562 5.596659 13.919719 4.710248 42 H 6.354535 3.227531 2.150732 12.856389 3.920810 43 H 3.355149 7.339097 8.710601 7.736972 5.802725 44 H 7.157984 2.101004 2.148893 11.966874 4.924252 45 H 4.091411 8.409835 10.102208 5.634201 7.118829 46 H 2.460310 5.628528 7.797459 5.654455 4.721740 47 H 5.835833 9.771826 11.632848 3.488643 8.887492 48 H 4.849654 7.531548 9.719643 3.493035 7.131885 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525454 2.529332 0.000000 14 C 1.532049 3.908506 3.081911 0.000000 15 C 1.506993 2.891782 3.867125 2.493734 0.000000 16 C 3.173281 3.085546 1.393359 3.860563 4.490283 17 C 3.557370 3.645080 1.394742 3.617786 4.905895 18 C 3.671237 4.389543 5.883459 4.290843 2.217208 19 C 4.450873 4.387566 2.448597 4.881497 5.828533 20 C 4.735365 4.804579 2.437984 4.682975 6.160989 21 C 4.826808 2.529450 3.452232 6.031692 5.404328 22 C 3.915530 4.533641 6.174225 4.771510 2.436467 23 C 5.073173 5.078414 2.793469 5.202547 6.524801 24 C 4.936656 5.495338 7.011522 5.345927 3.583925 25 C 5.612057 3.472845 4.080604 6.529488 6.168715 26 C 6.158897 6.674312 8.317530 6.586570 4.723121 27 C 5.213675 5.677256 6.993872 5.423875 4.118814 28 C 7.350137 7.783931 9.412284 7.668375 5.971498 29 C 6.574615 6.944675 8.260519 6.690985 5.503746 30 C 7.530693 7.903302 9.389241 7.715757 6.299610 31 C 8.911133 9.225637 10.690033 9.029051 7.717011 32 H 1.093919 2.827727 2.628529 2.152568 2.111243 33 H 2.842752 1.091800 3.461440 4.175108 2.618501 34 H 2.742831 1.089184 2.866722 4.223812 3.053082 35 H 2.164460 4.178692 3.549732 1.090386 2.748406 36 H 2.171206 4.246963 2.712783 1.092624 3.446399 37 H 2.164376 4.705785 4.022897 1.092559 2.726903 38 H 3.222255 2.418959 2.721324 3.771361 3.750320 39 H 3.737050 3.885802 2.128281 3.605570 4.927440 40 H 5.167443 5.066101 3.424092 5.669121 6.472898 41 H 5.614149 5.714843 3.422368 5.378923 7.016250 42 H 4.981516 2.865670 3.744869 6.269387 5.554789 43 H 4.951055 5.404335 7.173258 5.815729 3.496371 44 H 6.468648 4.455871 4.879497 7.253596 7.021078 45 H 6.341206 6.895802 8.601046 6.865387 4.848993 46 H 4.563311 5.029686 6.129398 4.699277 3.712498 47 H 8.288477 8.711158 10.405285 8.628058 6.867636 48 H 7.039486 7.344240 8.494973 7.041055 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623101 6.790918 0.000000 19 C 1.383656 2.782481 7.984802 0.000000 20 C 2.755001 1.390384 8.129202 2.423695 0.000000 21 C 3.490779 4.159623 6.817209 4.214780 4.792368 22 C 6.646157 7.273235 1.367401 8.000511 8.541756 23 C 2.365389 2.384829 8.629570 1.386171 1.385122 24 C 7.890282 7.762004 1.475671 9.244414 9.134932 25 C 4.665282 4.191000 7.298533 5.279432 4.852680 26 C 9.114735 9.126661 2.510809 10.480574 10.494054 27 C 8.058046 7.516617 2.481969 9.365545 8.895350 28 C 10.301112 10.112701 3.780917 11.659918 11.493297 29 C 9.374997 8.680484 3.761655 10.664465 10.047862 30 C 10.420048 9.915797 4.270282 11.745848 11.293801 31 C 11.766787 11.134332 5.706056 13.077654 12.502017 32 H 2.754563 3.834633 4.311212 3.979152 4.803595 33 H 4.136551 4.474143 3.595217 5.461183 5.726717 34 H 2.925470 4.168517 4.665086 4.207989 5.167728 35 H 4.584829 3.832186 4.099949 5.608350 4.993971 36 H 3.407896 2.989459 5.353603 4.192810 3.844934 37 H 4.580489 4.618236 4.323676 5.546468 5.574721 38 H 4.000086 2.889862 4.899313 5.051174 4.203194 39 H 3.348823 1.083062 6.578948 3.865485 2.147319 40 H 2.151810 3.864814 8.640067 1.082384 3.408774 41 H 3.838000 2.163554 8.897090 3.398390 1.083082 42 H 3.387864 4.640397 7.064566 4.038821 5.153880 43 H 7.562217 8.310133 2.211255 8.906084 9.565534 44 H 5.550516 4.731407 8.028727 6.047154 5.284504 45 H 9.255530 9.529877 2.741096 10.621646 10.869828 46 H 7.277492 6.543068 2.667873 8.542969 7.913582 47 H 11.242528 11.149012 4.656679 12.608932 12.527332 48 H 9.698976 8.749957 4.629152 10.934684 10.085232 21 22 23 24 25 21 C 0.000000 22 C 6.866283 0.000000 23 C 4.793894 8.835347 0.000000 24 C 7.815528 2.539696 9.776185 0.000000 25 C 2.088443 7.703292 5.338709 7.996056 0.000000 26 C 8.937106 3.036213 11.083965 1.399895 9.193701 27 C 7.882899 3.763272 9.709811 1.399800 7.701621 28 C 9.963252 4.416396 12.180099 2.421225 10.007175 29 C 9.026237 4.946948 10.938729 2.420742 8.650900 30 C 10.005076 5.212048 12.116580 2.794834 9.762515 31 C 11.234755 6.624046 13.387501 4.230633 10.839697 32 H 4.831089 4.224201 4.836059 5.693065 5.969603 33 H 3.243671 3.828550 6.113490 4.583733 3.882201 34 H 2.647356 4.487367 5.156613 5.919568 4.135013 35 H 6.336124 4.873713 5.751249 4.903365 6.507543 36 H 6.022419 5.793530 4.350095 6.404965 6.493108 37 H 6.910362 4.663043 5.961831 5.391765 7.550966 38 H 3.710505 5.645928 5.099962 5.567236 3.194697 39 H 4.616695 7.252126 3.371121 7.379550 4.215816 40 H 4.696585 8.505532 2.160670 9.964102 6.001149 41 H 5.604506 9.412649 2.142998 9.806305 5.337842 42 H 1.080400 6.909023 4.871795 8.183150 3.147901 43 H 7.603169 1.079780 9.804556 2.944168 8.505488 44 H 3.132251 8.544157 5.901894 8.590453 1.080246 45 H 9.154272 2.749588 11.339728 2.161279 9.635634 46 H 7.196580 4.020903 8.792454 2.144873 6.898397 47 H 10.862817 5.081888 13.177293 3.404603 10.968080 48 H 9.294967 5.885242 11.078822 3.404177 8.681370 26 27 28 29 30 26 C 0.000000 27 C 2.412875 0.000000 28 C 1.385556 2.787960 0.000000 29 C 2.786739 1.386019 2.424043 0.000000 30 C 2.408422 2.409112 1.399432 1.398942 0.000000 31 C 3.720791 3.722481 2.454274 2.455613 1.435800 32 H 6.807293 6.140261 8.074896 7.518571 8.387755 33 H 5.724555 4.787549 6.794071 6.022849 6.923444 34 H 6.984883 6.322562 8.189379 7.630432 8.475251 35 H 6.201077 4.735796 7.148514 5.915643 7.027963 36 H 7.666711 6.401569 8.731070 7.638402 8.720951 37 H 6.497562 5.640442 7.608569 6.886910 7.780728 38 H 6.924766 5.149663 7.760930 6.221464 7.457364 39 H 8.772291 6.956603 9.650669 8.027913 9.321834 40 H 11.142443 10.192741 12.370524 11.518860 12.544994 41 H 11.187995 9.439881 12.114755 10.514014 11.810274 42 H 9.236974 8.417096 10.346165 9.618904 10.521106 43 H 2.934377 4.300243 4.263924 5.301913 5.288483 44 H 9.791004 8.146033 10.496765 8.975589 10.125418 45 H 1.084572 3.401216 2.132601 3.871139 3.385787 46 H 3.390715 1.083656 3.871536 2.148517 3.395682 47 H 2.147948 3.871996 1.084061 3.405481 2.155631 48 H 3.870852 2.148120 3.405434 1.084126 2.154932 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236441 3.322781 0.000000 34 H 9.838820 2.599358 1.779410 0.000000 35 H 8.276787 3.058761 4.259747 4.719466 0.000000 36 H 10.007175 2.497066 4.737578 4.538218 1.776550 37 H 9.099189 2.478854 4.892905 4.857148 1.774752 38 H 8.622220 4.034572 2.556314 3.475361 3.465759 39 H 10.471552 4.284550 4.507675 4.622972 3.500583 40 H 13.903450 4.514607 6.141090 4.682091 6.489078 41 H 12.955085 5.776797 6.575476 6.169310 5.545317 42 H 11.799563 4.751366 3.639648 2.544314 6.733464 43 H 6.629444 5.160909 4.660257 5.261550 5.932058 44 H 11.106793 6.907219 4.771381 5.186530 7.116395 45 H 4.584850 6.835911 5.985242 7.040377 6.638626 46 H 4.601287 5.572676 4.242051 5.788040 3.924590 47 H 2.673359 8.952491 7.710941 9.048810 8.151745 48 H 2.675252 8.047999 6.473184 8.134808 6.157047 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807079 0.000000 39 H 3.112181 4.660693 2.414720 0.000000 40 H 5.009856 6.209445 6.026450 4.947787 0.000000 41 H 4.499272 6.267798 4.753861 2.497874 4.296043 42 H 6.248847 7.041128 4.525608 5.267585 4.288137 43 H 6.833557 5.631270 6.633534 8.310236 9.343352 44 H 7.179977 8.307828 3.719962 4.594426 6.799099 45 H 7.953398 6.666564 7.480491 9.285844 11.195876 46 H 5.599744 5.074362 4.191348 5.927665 9.422314 47 H 9.703211 8.499268 8.807723 10.712424 13.282489 48 H 7.902941 7.329353 6.275532 7.992213 11.846301 41 42 43 44 45 41 H 0.000000 42 H 6.055930 0.000000 43 H 10.455587 7.578036 0.000000 44 H 5.572071 4.163239 9.349131 0.000000 45 H 11.632950 9.331805 2.300110 10.314358 0.000000 46 H 8.414634 7.799182 4.763055 7.313963 4.292613 47 H 13.168813 11.199481 4.723373 11.467228 2.457631 48 H 10.448764 9.981500 6.318038 8.882883 4.955217 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482257 4.299384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832937 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7492044718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7070305304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000002 0.000006 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 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 0.000000699 -0.000001951 -0.000000578 2 9 0.000000193 -0.000001027 -0.000000698 3 9 0.000001970 0.000000986 0.000000256 4 8 -0.000000334 0.000001276 0.000000692 5 7 0.000002556 -0.000001643 0.000000826 6 7 0.000000772 -0.000000746 -0.000002179 7 7 0.000000382 -0.000000131 0.000002210 8 7 -0.000001969 -0.000000692 0.000002693 9 7 0.000001219 0.000001652 0.000000049 10 6 -0.000000001 0.000000307 -0.000000774 11 6 -0.000000473 -0.000001520 -0.000000853 12 6 -0.000001021 0.000000157 0.000001647 13 6 0.000001005 0.000000674 -0.000000426 14 6 0.000000308 0.000000131 -0.000001865 15 6 -0.000000597 -0.000000161 -0.000000092 16 6 -0.000001666 -0.000000467 -0.000000111 17 6 -0.000000442 0.000000910 -0.000000062 18 6 -0.000000801 -0.000000318 -0.000000627 19 6 0.000002527 -0.000000347 0.000001450 20 6 0.000000949 0.000001676 0.000000164 21 6 -0.000001049 0.000000871 0.000001881 22 6 -0.000000066 -0.000001884 -0.000000794 23 6 -0.000003446 0.000000593 -0.000001852 24 6 0.000000014 -0.000000045 -0.000000080 25 6 0.000000157 0.000000311 0.000003190 26 6 0.000000455 -0.000001197 0.000000296 27 6 0.000000330 0.000000592 -0.000001146 28 6 0.000000928 -0.000000738 0.000000629 29 6 -0.000000683 0.000001215 -0.000000633 30 6 0.000000280 0.000000887 -0.000000501 31 6 -0.000002293 -0.000000217 0.000000880 32 1 -0.000000083 0.000000085 -0.000001584 33 1 -0.000000122 -0.000001059 0.000000505 34 1 0.000000459 -0.000001272 0.000000507 35 1 -0.000000019 0.000001234 -0.000001508 36 1 0.000000260 0.000000870 -0.000001553 37 1 -0.000000120 0.000000569 -0.000002044 38 1 -0.000000789 0.000000434 0.000000759 39 1 0.000000016 0.000001769 0.000000031 40 1 -0.000000517 -0.000000697 -0.000000756 41 1 -0.000000208 0.000002023 -0.000000139 42 1 0.000000888 -0.000001755 0.000001455 43 1 0.000000139 -0.000002285 -0.000000975 44 1 0.000000208 0.000000545 0.000003032 45 1 0.000000035 -0.000001275 -0.000001396 46 1 0.000000104 0.000000936 0.000000274 47 1 -0.000000071 -0.000000777 -0.000000666 48 1 -0.000000078 0.000001499 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003446 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002087 RMS 0.000000400 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= -4.45D-10 DEPred=-4.28D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.56D-04 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00145 0.00325 0.00351 0.00558 0.00685 Eigenvalues --- 0.00707 0.00995 0.01301 0.01354 0.01517 Eigenvalues --- 0.01714 0.01807 0.01866 0.02084 0.02100 Eigenvalues --- 0.02148 0.02153 0.02162 0.02184 0.02190 Eigenvalues --- 0.02195 0.02207 0.02212 0.02217 0.02220 Eigenvalues --- 0.02249 0.02267 0.02278 0.02287 0.02302 Eigenvalues --- 0.02482 0.02506 0.02587 0.02864 0.03861 Eigenvalues --- 0.04717 0.04907 0.05130 0.05562 0.05631 Eigenvalues --- 0.05692 0.05960 0.06262 0.06386 0.06626 Eigenvalues --- 0.07728 0.08047 0.08161 0.09298 0.12673 Eigenvalues --- 0.14926 0.15521 0.15912 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16015 Eigenvalues --- 0.16071 0.16105 0.16252 0.16494 0.17154 Eigenvalues --- 0.17626 0.18933 0.20560 0.22005 0.22270 Eigenvalues --- 0.22783 0.23060 0.23406 0.24064 0.24162 Eigenvalues --- 0.24465 0.24776 0.24814 0.24954 0.25009 Eigenvalues --- 0.25145 0.25290 0.25908 0.26573 0.27078 Eigenvalues --- 0.27647 0.28901 0.29400 0.30719 0.31268 Eigenvalues --- 0.31542 0.32959 0.33056 0.34158 0.34513 Eigenvalues --- 0.34574 0.34671 0.34808 0.34946 0.35146 Eigenvalues --- 0.35472 0.35490 0.35538 0.35582 0.35650 Eigenvalues --- 0.35747 0.35787 0.36009 0.36103 0.36273 Eigenvalues --- 0.37048 0.40306 0.40525 0.41988 0.42702 Eigenvalues --- 0.43146 0.44128 0.44906 0.45870 0.46609 Eigenvalues --- 0.46731 0.46915 0.47611 0.47752 0.47769 Eigenvalues --- 0.48451 0.49307 0.49792 0.50222 0.52287 Eigenvalues --- 0.53177 0.53535 0.55331 0.56869 0.61487 Eigenvalues --- 0.62939 0.65410 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.26665972D-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= 1.44844335D-03 Quartic linear search produced a step of 0.00098. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62745 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61948 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87676 -0.00000 -0.00000 -0.00001 -0.00001 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26915 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95406 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87519 0.00000 -0.00000 0.00000 0.00000 1.87519 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90161 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92256 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85647 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A20 1.87566 0.00000 0.00000 0.00000 0.00000 1.87566 A21 1.93314 -0.00000 0.00000 -0.00000 -0.00000 1.93314 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87886 0.00000 -0.00000 0.00000 0.00000 1.87886 A24 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92180 0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92880 0.00000 -0.00000 0.00000 0.00000 1.92880 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18285 -0.00000 -0.00000 -0.00000 -0.00000 2.18285 A39 2.08225 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1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 -0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.241863D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717581 2.594861 2 9 0 -3.548884 -0.960105 1.777139 3 9 0 -6.994227 -0.946775 -1.385126 4 8 0 -0.814740 0.224326 -1.276506 5 7 0 -2.100915 2.015143 0.698648 6 7 0 1.550647 -1.061461 0.252428 7 7 0 -1.835329 2.723419 -0.423127 8 7 0 -3.641087 3.568971 0.632075 9 7 0 8.615221 1.015999 -1.665442 10 6 0 -1.510286 -0.227872 -0.142809 11 6 0 -0.881163 -1.590433 0.278632 12 6 0 -1.349949 0.812070 0.993763 13 6 0 -2.997600 -0.431991 -0.467434 14 6 0 -0.814166 -2.562917 -0.903300 15 6 0 0.483999 -1.421562 0.894135 16 6 0 -3.942760 -0.784178 0.493861 17 6 0 -3.470364 -0.264273 -1.768844 18 6 0 2.651112 -0.991315 1.079923 19 6 0 -5.287151 -0.962687 0.219547 20 6 0 -4.810693 -0.433991 -2.097297 21 6 0 -3.184559 2.525734 1.303070 22 6 0 2.406356 -1.310029 2.386943 23 6 0 -5.698084 -0.780118 -1.091664 24 6 0 3.944758 -0.575508 0.504431 25 6 0 -2.785557 3.642731 -0.415853 26 6 0 5.143233 -0.716499 1.214000 27 6 0 3.977289 -0.024108 -0.781781 28 6 0 6.345936 -0.307002 0.661205 29 6 0 5.175277 0.386799 -1.344834 30 6 0 6.365649 0.248582 -0.623066 31 6 0 7.609880 0.672946 -1.200408 32 1 0 -1.538160 -2.008890 1.046686 33 1 0 -0.293323 1.071680 1.084152 34 1 0 -1.708910 0.423940 1.946036 35 1 0 -0.148181 -2.172049 -1.673124 36 1 0 -1.807142 -2.710096 -1.334768 37 1 0 -0.434974 -3.531407 -0.568749 38 1 0 -0.996056 1.174846 -1.371517 39 1 0 -2.754142 -0.000332 -2.537210 40 1 0 -5.985245 -1.232279 1.001558 41 1 0 -5.166334 -0.301445 -3.111703 42 1 0 -3.592552 2.113133 2.214424 43 1 0 3.089861 -1.315475 3.222835 44 1 0 -2.856055 4.391368 -1.191419 45 1 0 5.145761 -1.161644 2.203008 46 1 0 3.049095 0.078090 -1.331618 47 1 0 7.270703 -0.420612 1.215359 48 1 0 5.193865 0.815672 -2.340349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442538 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605620 4.266517 6.290416 0.000000 5 N 5.066102 3.480210 6.087657 2.960153 0.000000 6 N 2.560478 5.323555 8.701126 3.096117 4.795676 7 N 5.960089 4.620150 6.403904 2.831134 1.352985 8 N 7.148104 4.672494 5.975333 4.776774 2.188822 9 N 9.352006 12.795383 15.734863 9.471124 11.019201 10 C 3.850968 2.894521 5.668666 1.404826 2.467390 11 C 2.836692 3.124032 6.368040 2.390861 3.829411 12 C 3.657722 2.930801 6.372638 2.405413 1.448595 13 C 5.008642 2.370849 4.132818 2.418725 2.855216 14 C 3.924689 4.151198 6.406030 2.812118 5.018027 15 C 1.746905 4.154129 7.832261 3.017839 4.304758 16 C 5.227041 1.353843 3.587266 3.733067 3.357162 17 C 6.243281 3.614464 3.609801 2.744716 3.627623 18 C 2.535912 6.239154 9.955451 4.363791 5.636126 19 C 6.532828 2.334024 2.342934 4.863089 4.387381 20 C 7.389348 4.108553 2.353286 4.132157 4.599833 21 C 5.930208 3.536742 5.813629 4.191268 1.341757 22 C 1.716893 5.996598 10.135651 5.113762 5.850009 23 C 7.487793 3.589079 1.339358 4.989000 4.894725 24 C 3.983821 7.610675 11.107189 5.144346 6.580225 25 C 7.092845 5.155384 6.302059 4.038606 2.088035 26 C 4.711247 8.713746 12.414766 6.525734 7.759197 27 C 4.967392 8.004215 11.026763 4.823900 6.579877 28 C 6.084895 9.978944 13.511355 7.437225 8.760311 29 C 6.286414 9.363325 12.242421 5.992610 7.731125 30 C 6.763061 10.272287 13.434876 7.210101 8.749307 31 C 8.194841 11.664076 14.694814 8.436900 9.985362 32 H 2.779291 2.382546 6.067163 3.302697 4.078071 33 H 3.339756 3.899623 7.421159 2.561755 2.075120 34 H 3.325798 2.308595 6.396098 3.350248 2.059508 35 H 4.385401 4.993787 6.960789 2.518774 5.193366 36 H 4.793116 3.972418 5.478840 3.098240 5.152570 37 H 3.834870 4.670249 7.097224 3.840661 5.928396 38 H 5.210797 4.581374 6.362351 0.972311 2.492469 39 H 6.448019 4.490700 4.494593 2.324033 3.867768 40 H 6.939632 2.571275 2.606879 5.834843 5.072033 41 H 8.342159 5.191411 2.595902 4.751921 5.411298 42 H 5.804334 3.104499 5.821614 4.844627 2.128886 43 H 2.454334 6.803621 11.093154 6.153126 6.663984 44 H 8.041764 6.158783 6.757052 4.640953 3.128743 45 H 4.446542 8.707402 12.660971 7.039567 8.054154 46 H 4.890849 7.367195 10.095619 3.866994 5.864875 47 H 6.788561 10.847586 14.509569 8.485265 9.696758 48 H 7.106889 9.825617 12.351852 6.130643 7.993000 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.967003 2.255919 0.000000 9 N 7.609355 10.661737 12.728447 0.000000 10 C 3.196934 2.982340 4.422305 10.314627 0.000000 11 C 2.488814 4.473502 5.861873 10.037641 1.558840 12 C 3.531735 2.428256 3.602865 10.315890 1.548866 13 C 4.647686 3.362952 4.198891 11.763908 1.535952 14 C 3.030250 5.405431 6.924515 10.114487 2.552521 15 C 1.295839 4.929030 6.480003 8.866223 2.545058 16 C 5.505697 4.193491 4.365778 12.868805 2.575220 17 C 5.470977 3.662047 4.526292 12.153648 2.547002 18 C 1.378656 6.015527 7.783864 6.865635 4.403993 19 C 6.838590 5.090725 4.838970 14.168427 3.864707 20 C 6.810401 4.650254 4.984090 13.510890 3.841249 21 C 6.032743 2.199831 1.321740 12.260758 3.532153 22 C 2.313046 6.492849 7.965913 7.770601 4.786522 23 C 7.377658 5.257621 5.110488 14.436965 4.329313 24 C 2.455896 6.719576 8.645117 5.390220 5.504296 25 C 6.432626 1.322165 1.354815 11.766008 4.084414 26 C 3.735009 7.950695 9.791229 4.831919 6.808010 27 C 2.834481 6.439260 8.541011 4.834573 5.528407 28 C 4.871458 8.791605 10.712826 3.509028 7.897653 29 C 4.217422 7.447009 9.579283 3.511680 6.820516 30 C 5.066256 8.568597 10.617681 2.595390 7.904936 31 C 6.467860 9.696421 11.761344 1.159592 9.225368 32 H 3.327039 4.964212 5.975511 10.936029 2.141891 33 H 2.939775 2.716232 4.200995 9.323386 2.162237 34 H 3.962251 3.304015 3.918038 10.953584 2.197177 35 H 2.797708 5.326778 7.104481 9.325284 2.824361 36 H 4.063488 5.509534 6.830704 11.073337 2.769535 37 H 3.273783 6.411322 7.882671 10.187624 3.500152 38 H 3.758185 2.000476 4.091749 9.617082 1.934367 39 H 5.238252 3.568247 4.854994 11.447940 2.707787 40 H 7.574961 5.907543 5.355706 15.011371 4.726908 41 H 7.550684 5.241548 5.596639 13.919719 4.710247 42 H 6.354523 3.227530 2.150732 12.856391 3.920801 43 H 3.355149 7.339155 8.710655 7.736966 5.802740 44 H 7.158006 2.101002 2.148893 11.966954 4.924232 45 H 4.091412 8.409871 10.102240 5.634198 7.118831 46 H 2.460310 5.628563 7.797492 5.654456 4.721741 47 H 5.835835 9.771867 11.632891 3.488638 8.887494 48 H 4.849655 7.531587 9.719688 3.493038 7.131886 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525453 2.529335 0.000000 14 C 1.532050 3.908510 3.081917 0.000000 15 C 1.506993 2.891782 3.867125 2.493732 0.000000 16 C 3.173287 3.085544 1.393360 3.860579 4.490287 17 C 3.557362 3.645089 1.394742 3.617778 4.905891 18 C 3.671236 4.389546 5.883460 4.290835 2.217207 19 C 4.450875 4.387565 2.448596 4.881507 5.828534 20 C 4.735357 4.804588 2.437983 4.682967 6.160984 21 C 4.826794 2.529448 3.452212 6.031683 5.404322 22 C 3.915531 4.533661 6.174234 4.771498 2.436467 23 C 5.073170 5.078420 2.793469 5.202548 6.524799 24 C 4.936656 5.495339 7.011524 5.345920 3.583927 25 C 5.612044 3.472842 4.080561 6.529476 6.168722 26 C 6.158898 6.674312 8.317531 6.586564 4.723123 27 C 5.213675 5.677255 6.993873 5.423870 4.118817 28 C 7.350137 7.783930 9.412285 7.668370 5.971499 29 C 6.574615 6.944672 8.260519 6.690980 5.503748 30 C 7.530692 7.903298 9.389241 7.715751 6.299610 31 C 8.911131 9.225632 10.690032 9.029044 7.717011 32 H 1.093918 2.827726 2.628524 2.152570 2.111244 33 H 2.842757 1.091800 3.461439 4.175110 2.618510 34 H 2.742827 1.089183 2.866736 4.223813 3.053068 35 H 2.164460 4.178696 3.549744 1.090386 2.748399 36 H 2.171208 4.246968 2.712789 1.092624 3.446398 37 H 2.164375 4.705785 4.022897 1.092559 2.726900 38 H 3.222260 2.418967 2.721299 3.771363 3.750344 39 H 3.737036 3.885811 2.128280 3.605552 4.927432 40 H 5.167451 5.066101 3.424093 5.669139 6.472904 41 H 5.614138 5.714854 3.422368 5.378909 7.016243 42 H 4.981498 2.865666 3.744860 6.269375 5.554772 43 H 4.951057 5.404361 7.173271 5.815714 3.496372 44 H 6.468632 4.455867 4.879445 7.253579 7.021087 45 H 6.341206 6.895801 8.601046 6.865381 4.848993 46 H 4.563311 5.029684 6.129398 4.699272 3.712500 47 H 8.288478 8.711157 10.405286 8.628053 6.867637 48 H 7.039486 7.344237 8.494973 7.041052 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369240 0.000000 18 C 6.623105 6.790915 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755002 1.390384 8.129199 2.423695 0.000000 21 C 3.490732 4.159625 6.817219 4.214736 4.792367 22 C 6.646168 7.273239 1.367401 8.000518 8.541759 23 C 2.365390 2.384829 8.629569 1.386172 1.385122 24 C 7.890285 7.762002 1.475672 9.244415 9.134930 25 C 4.665214 4.190969 7.298568 5.279354 4.852637 26 C 9.114738 9.126659 2.510810 10.480575 10.494052 27 C 8.058049 7.516615 2.481971 9.365545 8.895348 28 C 10.301115 10.112700 3.780917 11.659918 11.493295 29 C 9.374998 8.680483 3.761656 10.664465 10.047860 30 C 10.420050 9.915795 4.270281 11.745847 11.293799 31 C 11.766786 11.134330 5.706054 13.077652 12.502014 32 H 2.754567 3.834620 4.311213 3.979150 4.803583 33 H 4.136550 4.474142 3.595228 5.461182 5.726718 34 H 2.925483 4.168536 4.665071 4.208005 5.167750 35 H 4.584849 3.832189 4.099932 5.608366 4.993975 36 H 3.407919 2.989445 5.353594 4.192827 3.844922 37 H 4.580499 4.618223 4.323669 5.546472 5.574707 38 H 4.000060 2.889832 4.899352 5.051142 4.203161 39 H 3.348824 1.083062 6.578942 3.865485 2.147320 40 H 2.151811 3.864814 8.640073 1.082384 3.408773 41 H 3.838001 2.163554 8.897084 3.398392 1.083083 42 H 3.387830 4.640410 7.064561 4.038795 5.153895 43 H 7.562231 8.310140 2.211256 8.906095 9.565541 44 H 5.550440 4.731362 8.028771 6.047063 5.284441 45 H 9.255533 9.529874 2.741096 10.621646 10.869824 46 H 7.277494 6.543067 2.667874 8.542970 7.913581 47 H 11.242531 11.149010 4.656680 12.608933 12.527330 48 H 9.698979 8.749957 4.629153 10.934684 10.085232 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793873 8.835353 0.000000 24 C 7.815541 2.539696 9.776185 0.000000 25 C 2.088440 7.703341 5.338645 7.996100 0.000000 26 C 8.937120 3.036210 11.083965 1.399896 9.193749 27 C 7.882916 3.763275 9.709811 1.399801 7.701669 28 C 9.963268 4.416393 12.180099 2.421224 10.007228 29 C 9.026256 4.946950 10.938728 2.420743 8.650953 30 C 10.005094 5.212046 12.116578 2.794832 9.762570 31 C 11.234774 6.624043 13.387499 4.230630 10.839754 32 H 4.831063 4.224204 4.836051 5.693067 5.969576 33 H 3.243677 3.828586 6.113491 4.583736 3.882209 34 H 2.647353 4.487367 5.156635 5.919551 4.135009 35 H 6.336125 4.873693 5.751260 4.903350 6.507546 36 H 6.022407 5.793521 4.350097 6.404957 6.493082 37 H 6.910346 4.663024 5.961825 5.391763 7.550952 38 H 3.710507 5.645975 5.099928 5.567276 3.194694 39 H 4.616711 7.252126 3.371122 7.379545 4.215810 40 H 4.696531 8.505545 2.160669 9.964108 6.001064 41 H 5.604515 9.412650 2.142998 9.806301 5.337811 42 H 1.080399 6.909029 4.871795 8.183148 3.147898 43 H 7.603205 1.079780 9.804565 2.944167 8.505551 44 H 3.132249 8.544213 5.901809 8.590508 1.080246 45 H 9.154282 2.749581 11.339727 2.161279 9.635677 46 H 7.196596 4.020907 8.792454 2.144873 6.898439 47 H 10.862833 5.081884 13.177293 3.404603 10.968135 48 H 9.294988 5.885245 11.078822 3.404178 8.681424 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786741 1.386019 2.424045 0.000000 30 C 2.408422 2.409111 1.399433 1.398942 0.000000 31 C 3.720789 3.722479 2.454273 2.455612 1.435799 32 H 6.807295 6.140262 8.074898 7.518572 8.387756 33 H 5.724560 4.787545 6.794071 6.022842 6.923438 34 H 6.984865 6.322547 8.189360 7.630416 8.475231 35 H 6.201062 4.735783 7.148499 5.915631 7.027949 36 H 7.666704 6.401560 8.731062 7.638392 8.720941 37 H 6.497561 5.640443 7.608569 6.886913 7.780729 38 H 6.924807 5.149703 7.760971 6.221502 7.457402 39 H 8.772286 6.956599 9.650665 8.027909 9.321830 40 H 11.142449 10.192745 12.370529 11.518863 12.544996 41 H 11.187991 9.439878 12.114752 10.514011 11.810270 42 H 9.236969 8.417098 10.346162 9.618907 10.521106 43 H 2.934370 4.300246 4.263918 5.301915 5.288480 44 H 9.791065 8.146093 10.496834 8.975656 10.125490 45 H 1.084572 3.401218 2.132601 3.871140 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395681 47 H 2.147948 3.871997 1.084061 3.405482 2.155631 48 H 3.870854 2.148120 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236432 3.322790 0.000000 34 H 9.838799 2.599355 1.779410 0.000000 35 H 8.276773 3.058762 4.259744 4.719465 0.000000 36 H 10.007164 2.497072 4.737579 4.538228 1.776550 37 H 9.099190 2.478852 4.892909 4.857142 1.774753 38 H 8.622257 4.034570 2.556324 3.475368 3.465770 39 H 10.471548 4.284534 4.507672 4.622988 3.500576 40 H 13.903451 4.514613 6.141093 4.682108 6.489099 41 H 12.955081 5.776782 6.575478 6.169334 5.545316 42 H 11.799563 4.751337 3.639649 2.544309 6.733461 43 H 6.629440 5.160913 4.660301 5.261557 5.932036 44 H 11.106869 6.907189 4.771388 5.186526 7.116394 45 H 4.584849 6.835913 5.985250 7.040358 6.638609 46 H 4.601286 5.572676 4.242043 5.788026 3.924580 47 H 2.673357 8.952493 7.710943 9.048791 8.151730 48 H 2.675251 8.048000 6.473174 8.134793 6.157038 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968877 4.807085 0.000000 39 H 3.112153 4.660673 2.414695 0.000000 40 H 5.009881 6.209457 6.026420 4.947787 0.000000 41 H 4.499252 6.267777 4.753830 2.497875 4.296042 42 H 6.248839 7.041106 4.525610 5.267607 4.288100 43 H 6.833546 5.631246 6.633588 8.310241 9.343368 44 H 7.179942 8.307811 3.719953 4.594407 6.798998 45 H 7.953391 6.666560 7.480530 9.285838 11.195882 46 H 5.599735 5.074365 4.191385 5.927661 9.422318 47 H 9.703204 8.499268 8.807765 10.712420 13.282495 48 H 7.902932 7.329358 6.275568 7.992211 11.846304 41 42 43 44 45 41 H 0.000000 42 H 6.055955 0.000000 43 H 10.455591 7.578052 0.000000 44 H 5.572017 4.163238 9.349204 0.000000 45 H 11.632944 9.331795 2.300096 10.314414 0.000000 46 H 8.414631 7.799185 4.763059 7.314016 4.292613 47 H 13.168810 11.199478 4.723366 11.467300 2.457632 48 H 10.448763 9.981506 6.318041 8.882953 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482257 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832952 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7500049518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7078308990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3167 638. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000714 -0.000001984 -0.000000311 2 9 0.000000357 -0.000001265 -0.000000236 3 9 0.000000915 0.000000967 -0.000000102 4 8 -0.000000136 0.000001125 0.000000782 5 7 0.000001639 -0.000000906 0.000001368 6 7 0.000000210 0.000000026 -0.000001539 7 7 -0.000000779 0.000000367 0.000002916 8 7 -0.000000481 -0.000000015 0.000002801 9 7 0.000000554 0.000001312 0.000000113 10 6 -0.000000068 0.000000142 -0.000000943 11 6 -0.000000076 -0.000000900 -0.000001133 12 6 -0.000000614 -0.000000447 0.000001327 13 6 0.000000449 0.000000251 0.000000726 14 6 0.000000079 0.000000807 -0.000001270 15 6 -0.000000103 -0.000000645 -0.000001144 16 6 -0.000000784 -0.000000197 -0.000001328 17 6 -0.000000248 0.000000971 -0.000000075 18 6 0.000000313 -0.000001209 -0.000000599 19 6 0.000000882 -0.000000323 0.000000149 20 6 0.000000388 0.000001607 0.000000005 21 6 -0.000000661 -0.000000813 0.000001848 22 6 -0.000000488 -0.000001184 -0.000001140 23 6 -0.000001603 0.000000462 -0.000000315 24 6 -0.000000186 -0.000000145 -0.000000338 25 6 0.000000412 0.000000509 0.000001483 26 6 -0.000000326 -0.000001064 -0.000000375 27 6 0.000000001 0.000000226 0.000000286 28 6 0.000000828 -0.000000211 -0.000000492 29 6 -0.000000236 0.000001203 -0.000000478 30 6 0.000000072 0.000000297 0.000000276 31 6 -0.000000906 0.000000484 0.000000621 32 1 -0.000000259 -0.000000321 -0.000001366 33 1 -0.000000055 -0.000000907 0.000000590 34 1 0.000000404 -0.000001347 0.000000548 35 1 -0.000000046 0.000001155 -0.000001473 36 1 0.000000008 0.000000863 -0.000001617 37 1 0.000000047 0.000000382 -0.000002201 38 1 -0.000000146 0.000000580 0.000000803 39 1 -0.000000209 0.000001680 -0.000000038 40 1 -0.000000140 -0.000000684 -0.000000695 41 1 -0.000000132 0.000002086 0.000000005 42 1 0.000000570 -0.000001892 0.000001632 43 1 -0.000000052 -0.000002130 -0.000000910 44 1 0.000000014 0.000000850 0.000003140 45 1 0.000000135 -0.000001358 -0.000001202 46 1 -0.000000138 0.000000897 0.000000043 47 1 -0.000000067 -0.000000794 -0.000000654 48 1 -0.000000048 0.000001492 0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000985 RMS 0.000000233 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= -1.89D-10 DEPred=-1.24D-10 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.23D-04 DXMaxT set to 2.03D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00153 0.00317 0.00360 0.00560 0.00665 Eigenvalues --- 0.00707 0.00991 0.01255 0.01395 0.01520 Eigenvalues --- 0.01686 0.01808 0.01911 0.02087 0.02100 Eigenvalues --- 0.02152 0.02159 0.02173 0.02185 0.02190 Eigenvalues --- 0.02207 0.02211 0.02217 0.02219 0.02232 Eigenvalues --- 0.02255 0.02276 0.02285 0.02289 0.02317 Eigenvalues --- 0.02478 0.02521 0.02604 0.02875 0.03866 Eigenvalues --- 0.04836 0.05068 0.05090 0.05583 0.05632 Eigenvalues --- 0.05695 0.05814 0.06264 0.06407 0.06642 Eigenvalues --- 0.07855 0.08141 0.08230 0.09258 0.12643 Eigenvalues --- 0.14842 0.15547 0.15849 0.15915 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16031 0.16116 0.16141 0.16481 0.17203 Eigenvalues --- 0.17517 0.18880 0.19840 0.21992 0.22309 Eigenvalues --- 0.22758 0.23222 0.23484 0.23957 0.24152 Eigenvalues --- 0.24386 0.24708 0.24838 0.24854 0.25003 Eigenvalues --- 0.25155 0.25330 0.25913 0.26682 0.27311 Eigenvalues --- 0.27747 0.29201 0.29354 0.31017 0.31329 Eigenvalues --- 0.31611 0.32758 0.33321 0.34109 0.34515 Eigenvalues --- 0.34568 0.34660 0.34811 0.34937 0.35267 Eigenvalues --- 0.35472 0.35489 0.35523 0.35588 0.35633 Eigenvalues --- 0.35728 0.35895 0.35992 0.36149 0.36283 Eigenvalues --- 0.36928 0.40270 0.40543 0.42015 0.42686 Eigenvalues --- 0.43422 0.43812 0.44909 0.45910 0.46716 Eigenvalues --- 0.46774 0.47077 0.47370 0.47676 0.47814 Eigenvalues --- 0.47953 0.49791 0.50059 0.50735 0.52578 Eigenvalues --- 0.53365 0.53615 0.54851 0.56309 0.61249 Eigenvalues --- 0.63814 0.65057 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.79643803D-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= 1.53092217D-03 Quartic linear search produced a step of -0.00457. 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 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53555 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 -0.00000 0.00000 0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06720 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62745 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 0.00000 -0.00000 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1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87519 0.00000 -0.00000 0.00000 0.00000 1.87519 A10 1.90161 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87566 0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93314 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87886 0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 -0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92880 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18285 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 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0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.924700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717552 2.594878 2 9 0 -3.548894 -0.960116 1.777133 3 9 0 -6.994216 -0.946779 -1.385153 4 8 0 -0.814731 0.224327 -1.276489 5 7 0 -2.100908 2.015143 0.698662 6 7 0 1.550645 -1.061471 0.252431 7 7 0 -1.835303 2.723428 -0.423103 8 7 0 -3.641093 3.568959 0.632062 9 7 0 8.615210 1.015987 -1.665465 10 6 0 -1.510285 -0.227874 -0.142799 11 6 0 -0.881165 -1.590437 0.278645 12 6 0 -1.349952 0.812065 0.993778 13 6 0 -2.997597 -0.431990 -0.467434 14 6 0 -0.814166 -2.562925 -0.903284 15 6 0 0.483998 -1.421563 0.894146 16 6 0 -3.942763 -0.784185 0.493853 17 6 0 -3.470353 -0.264264 -1.768846 18 6 0 2.651109 -0.991307 1.079927 19 6 0 -5.287150 -0.962697 0.219530 20 6 0 -4.810680 -0.433981 -2.097308 21 6 0 -3.184572 2.525719 1.303059 22 6 0 2.406352 -1.309994 2.386954 23 6 0 -5.698077 -0.780119 -1.091683 24 6 0 3.944754 -0.575504 0.504430 25 6 0 -2.785539 3.642732 -0.415847 26 6 0 5.143233 -0.716514 1.213987 27 6 0 3.977277 -0.024091 -0.781778 28 6 0 6.345935 -0.307020 0.661186 29 6 0 5.175263 0.386814 -1.344837 30 6 0 6.365640 0.248578 -0.623079 31 6 0 7.609869 0.672937 -1.200427 32 1 0 -1.538164 -2.008886 1.046700 33 1 0 -0.293324 1.071669 1.084171 34 1 0 -1.708917 0.423934 1.946049 35 1 0 -0.148180 -2.172060 -1.673107 36 1 0 -1.807141 -2.710106 -1.334752 37 1 0 -0.434974 -3.531413 -0.568727 38 1 0 -0.996049 1.174846 -1.371501 39 1 0 -2.754128 -0.000318 -2.537207 40 1 0 -5.985250 -1.232295 1.001533 41 1 0 -5.166315 -0.301429 -3.111715 42 1 0 -3.592580 2.113108 2.214401 43 1 0 3.089857 -1.315416 3.222846 44 1 0 -2.856022 4.391375 -1.191409 45 1 0 5.145766 -1.161673 2.202987 46 1 0 3.049078 0.078120 -1.331604 47 1 0 7.270707 -0.420645 1.215328 48 1 0 5.193845 0.815698 -2.340348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742514 4.676588 0.000000 4 O 4.605605 4.266516 6.290416 0.000000 5 N 5.066077 3.480219 6.087670 2.960151 0.000000 6 N 2.560480 5.323559 8.701119 3.096107 4.795676 7 N 5.960058 4.620165 6.403932 2.831138 1.352985 8 N 7.148085 4.672495 5.975323 4.776761 2.188824 9 N 9.352004 12.795385 15.734840 9.471104 11.019191 10 C 3.850960 2.894519 5.668665 1.404825 2.467391 11 C 2.836695 3.124027 6.368038 2.390862 3.829411 12 C 3.657700 2.930804 6.372642 2.405413 1.448594 13 C 5.008642 2.370849 4.132817 2.418724 2.855221 14 C 3.924697 4.151188 6.406023 2.812127 5.018031 15 C 1.746906 4.154132 7.832260 3.017832 4.304753 16 C 5.227046 1.353843 3.587264 3.733068 3.357173 17 C 6.243281 3.614463 3.609800 2.744716 3.627626 18 C 2.535911 6.239158 9.955445 4.363772 5.636112 19 C 6.532835 2.334024 2.342933 4.863089 4.387395 20 C 7.389351 4.108553 2.353285 4.132157 4.599839 21 C 5.930191 3.536739 5.813614 4.191256 1.341758 22 C 1.716893 5.996603 10.135650 5.113739 5.849979 23 C 7.487800 3.589079 1.339357 4.989001 4.894737 24 C 3.983820 7.610680 11.107179 5.144326 6.580213 25 C 7.092818 5.155393 6.302073 4.038599 2.088037 26 C 4.711248 8.713756 12.414758 6.525717 7.759194 27 C 4.967389 8.004212 11.026743 4.823877 6.579856 28 C 6.084896 9.978953 13.511344 7.437207 8.760307 29 C 6.286412 9.363323 12.242398 5.992587 7.731106 30 C 6.763059 10.272290 13.434857 7.210080 8.749296 31 C 8.194838 11.664078 14.694791 8.436878 9.985351 32 H 2.779298 2.382538 6.067164 3.302696 4.078065 33 H 3.339721 3.899625 7.421162 2.561751 2.075119 34 H 3.325780 2.308601 6.396104 3.350248 2.059509 35 H 4.385406 4.993778 6.960778 2.518783 5.193370 36 H 4.793124 3.972405 5.478833 3.098253 5.152577 37 H 3.834881 4.670237 7.097220 3.840667 5.928396 38 H 5.210779 4.581372 6.362348 0.972311 2.492466 39 H 6.448018 4.490700 4.494592 2.324034 3.867767 40 H 6.939642 2.571277 2.606876 5.834844 5.072050 41 H 8.342163 5.191411 2.595903 4.751922 5.411303 42 H 5.804321 3.104483 5.821583 4.844611 2.128885 43 H 2.454334 6.803626 11.093154 6.153099 6.663945 44 H 8.041734 6.158795 6.757076 4.640948 3.128745 45 H 4.446544 8.707416 12.660967 7.039551 8.054156 46 H 4.890844 7.367185 10.095595 3.866967 5.864844 47 H 6.788563 10.847599 14.509560 8.485248 9.696760 48 H 7.106886 9.825611 12.351824 6.130620 7.992976 6 7 8 9 10 6 N 0.000000 7 N 5.123129 0.000000 8 N 6.967004 2.255919 0.000000 9 N 7.609352 10.661709 12.728442 0.000000 10 C 3.196933 2.982347 4.422295 10.314618 0.000000 11 C 2.488813 4.473506 5.861866 10.037636 1.558840 12 C 3.531740 2.428256 3.602865 10.315891 1.548867 13 C 4.647683 3.362969 4.198878 11.763894 1.535952 14 C 3.030243 5.405443 6.924507 10.114478 2.552524 15 C 1.295840 4.929021 6.479998 8.866221 2.545056 16 C 5.505697 4.193512 4.365772 12.868797 2.575220 17 C 5.470971 3.662065 4.526269 12.153623 2.547002 18 C 1.378656 6.015500 7.783856 6.865633 4.403985 19 C 6.838587 5.090751 4.838966 14.168416 3.864707 20 C 6.810394 4.650276 4.984067 13.510863 3.841249 21 C 6.032747 2.199830 1.321740 12.260762 3.532142 22 C 2.313047 6.492807 7.965891 7.770598 4.786510 23 C 7.377653 5.257648 5.110476 14.436945 4.329314 24 C 2.455896 6.719548 8.645110 5.390218 5.504289 25 C 6.432621 1.322166 1.354816 11.765986 4.084412 26 C 3.735007 7.950675 9.791236 4.831917 6.808005 27 C 2.834482 6.439223 8.540990 4.834572 5.528395 28 C 4.871456 8.791583 10.712832 3.509026 7.897648 29 C 4.217422 7.446972 9.579264 3.511680 6.820504 30 C 5.066254 8.568567 10.617674 2.595390 7.904927 31 C 6.467856 9.696392 11.761339 1.159592 9.225358 32 H 3.327040 4.964213 5.975499 10.936027 2.141889 33 H 2.939779 2.716225 4.201002 9.323389 2.162235 34 H 3.962261 3.304017 3.918042 10.953591 2.197179 35 H 2.797697 5.326790 7.104473 9.325272 2.824364 36 H 4.063481 5.509555 6.830695 11.073325 2.769540 37 H 3.273774 6.411330 7.882662 10.187616 3.500153 38 H 3.758180 2.000478 4.091735 9.617065 1.934366 39 H 5.238243 3.568258 4.854967 11.447910 2.707788 40 H 7.574961 5.907571 5.355709 15.011365 4.726909 41 H 7.550675 5.241569 5.596612 13.919686 4.710247 42 H 6.354529 3.227528 2.150734 12.856405 3.920784 43 H 3.355149 7.339101 8.710623 7.736960 5.802725 44 H 7.157996 2.101002 2.148895 11.966918 4.924231 45 H 4.091406 8.409856 10.102256 5.634197 7.118828 46 H 2.460313 5.628518 7.797457 5.654456 4.721724 47 H 5.835832 9.771850 11.632906 3.488634 8.887490 48 H 4.849657 7.531546 9.719660 3.493038 7.131873 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525454 2.529338 0.000000 14 C 1.532050 3.908511 3.081917 0.000000 15 C 1.506993 2.891780 3.867125 2.493730 0.000000 16 C 3.173285 3.085548 1.393360 3.860573 4.490289 17 C 3.557365 3.645090 1.394742 3.617785 4.905890 18 C 3.671235 4.389539 5.883454 4.290832 2.217206 19 C 4.450871 4.387570 2.448596 4.881498 5.828534 20 C 4.735359 4.804590 2.437983 4.682971 6.160984 21 C 4.826785 2.529447 3.452195 6.031672 5.404318 22 C 3.915531 4.533640 6.174228 4.771503 2.436467 23 C 5.073170 5.078424 2.793470 5.202545 6.524800 24 C 4.936655 5.495336 7.011515 5.345916 3.583926 25 C 5.612042 3.472842 4.080562 6.529478 6.168715 26 C 6.158894 6.674316 8.317526 6.586553 4.723121 27 C 5.213674 5.677246 6.993859 5.423870 4.118817 28 C 7.350134 7.783934 9.412278 7.668358 5.971498 29 C 6.574612 6.944666 8.260503 6.690978 5.503748 30 C 7.530688 7.903297 9.389228 7.715742 6.299608 31 C 8.911126 9.225632 10.690017 9.029035 7.717008 32 H 1.093918 2.827717 2.628525 2.152572 2.111245 33 H 2.842752 1.091800 3.461439 4.175108 2.618501 34 H 2.742826 1.089183 2.866740 4.223813 3.053069 35 H 2.164460 4.178700 3.549742 1.090386 2.748397 36 H 2.171208 4.246971 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726898 38 H 3.222261 2.418968 2.721296 3.771371 3.750338 39 H 3.737043 3.885812 2.128281 3.605566 4.927431 40 H 5.167448 5.066109 3.424094 5.669127 6.472906 41 H 5.614142 5.714856 3.422369 5.378915 7.016243 42 H 4.981482 2.865661 3.744832 6.269356 5.554769 43 H 4.951058 5.404333 7.173263 5.815722 3.496371 44 H 6.468631 4.455867 4.879450 7.253583 7.021077 45 H 6.341201 6.895809 8.601043 6.865364 4.848989 46 H 4.563310 5.029667 6.129379 4.699280 3.712500 47 H 8.288474 8.711166 10.405281 8.628039 6.867635 48 H 7.039485 7.344228 8.494955 7.041054 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369240 0.000000 18 C 6.623105 6.790905 0.000000 19 C 1.383653 2.782481 7.984801 0.000000 20 C 2.755002 1.390384 8.129190 2.423696 0.000000 21 C 3.490721 4.159601 6.817216 4.214726 4.792343 22 C 6.646170 7.273231 1.367401 8.000520 8.541754 23 C 2.365390 2.384829 8.629565 1.386173 1.385122 24 C 7.890284 7.761988 1.475672 9.244411 9.134916 25 C 4.665223 4.190966 7.298548 5.279369 4.852638 26 C 9.114741 9.126647 2.510810 10.480575 10.494041 27 C 8.058040 7.516593 2.481970 9.365533 8.895326 28 C 10.301116 10.112684 3.780917 11.659916 11.493279 29 C 9.374988 8.680458 3.761655 10.664450 10.047834 30 C 10.420043 9.915773 4.270280 11.745837 11.293776 31 C 11.766779 11.134305 5.706052 13.077640 12.501988 32 H 2.754565 3.834626 4.311215 3.979148 4.803589 33 H 4.136553 4.474141 3.595215 5.461185 5.726718 34 H 2.925490 4.168539 4.665072 4.208012 5.167754 35 H 4.584842 3.832190 4.099926 5.608355 4.993974 36 H 3.407910 2.989457 5.353591 4.192815 3.844930 37 H 4.580493 4.618232 4.323668 5.546464 5.574715 38 H 4.000059 2.889827 4.899335 5.051140 4.203157 39 H 3.348824 1.083062 6.578928 3.865485 2.147320 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.838001 2.163554 8.897073 3.398392 1.083083 42 H 3.387805 4.640377 7.064564 4.038769 5.153859 43 H 7.562232 8.310130 2.211255 8.906097 9.565534 44 H 5.550453 4.731365 8.028743 6.047083 5.284449 45 H 9.255539 9.529864 2.741096 10.621649 10.869816 46 H 7.277480 6.543041 2.667872 8.542952 7.913555 47 H 11.242535 11.148996 4.656681 12.608933 12.527316 48 H 9.698965 8.749929 4.629153 10.934666 10.085202 21 22 23 24 25 21 C 0.000000 22 C 6.866292 0.000000 23 C 4.793857 8.835353 0.000000 24 C 7.815541 2.539695 9.776176 0.000000 25 C 2.088440 7.703306 5.338655 7.996078 0.000000 26 C 8.937134 3.036213 11.083960 1.399896 9.193738 27 C 7.882903 3.763271 9.709793 1.399802 7.701635 28 C 9.963281 4.416395 12.180090 2.421224 10.007215 29 C 9.026246 4.946946 10.938708 2.420742 8.650919 30 C 10.005096 5.212044 12.116562 2.794831 9.762546 31 C 11.234777 6.624040 13.387480 4.230628 10.839731 32 H 4.831048 4.224209 4.836055 5.693068 5.969570 33 H 3.243685 3.828552 6.113494 4.583730 3.882210 34 H 2.647357 4.487354 5.156642 5.919555 4.135012 35 H 6.336117 4.873694 5.751253 4.903342 6.507547 36 H 6.022395 5.793526 4.350094 6.404952 6.493089 37 H 6.910334 4.663034 5.961824 5.391760 7.550952 38 H 3.710494 5.645950 5.099926 5.567259 3.194685 39 H 4.616686 7.252114 3.371122 7.379526 4.215799 40 H 4.696529 8.505552 2.160668 9.964108 6.001083 41 H 5.604490 9.412643 2.142998 9.806284 5.337809 42 H 1.080399 6.909022 4.871763 8.183155 3.147899 43 H 7.603181 1.079780 9.804564 2.944165 8.505504 44 H 3.132250 8.544171 5.901828 8.590477 1.080246 45 H 9.154304 2.749587 11.339725 2.161278 9.635674 46 H 7.196569 4.020899 8.792432 2.144873 6.898394 47 H 10.862855 5.081889 13.177286 3.404603 10.968129 48 H 9.294970 5.885241 11.078798 3.404178 8.681383 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455611 1.435798 32 H 6.807296 6.140263 8.074898 7.518571 8.387754 33 H 5.724562 4.787535 6.794075 6.022836 6.923438 34 H 6.984876 6.322544 8.189371 7.630415 8.475237 35 H 6.201047 4.735782 7.148484 5.915626 7.027937 36 H 7.666693 6.401558 8.731050 7.638388 8.720931 37 H 6.497547 5.640448 7.608556 6.886915 7.780722 38 H 6.924795 5.149679 7.760958 6.221479 7.457384 39 H 8.772269 6.956573 9.650643 8.027880 9.321802 40 H 11.142455 10.192737 12.370533 11.518854 12.544992 41 H 11.187975 9.439852 12.114731 10.513980 11.810242 42 H 9.236992 8.417092 10.346186 9.618905 10.521117 43 H 2.934375 4.300238 4.263920 5.301908 5.288476 44 H 9.791044 8.146049 10.496810 8.975610 10.125453 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871998 1.084061 3.405484 2.155632 48 H 3.870856 2.148121 3.405438 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236434 3.322777 0.000000 34 H 9.838805 2.599345 1.779409 0.000000 35 H 8.276760 3.058763 4.259745 4.719467 0.000000 36 H 10.007152 2.497073 4.737579 4.538228 1.776550 37 H 9.099181 2.478854 4.892903 4.857138 1.774753 38 H 8.622239 4.034567 2.556325 3.475369 3.465779 39 H 10.471517 4.284542 4.507670 4.622990 3.500585 40 H 13.903445 4.514611 6.141099 4.682118 6.489087 41 H 12.955049 5.776790 6.575477 6.169338 5.545316 42 H 11.799576 4.751314 3.639657 2.544309 6.733445 43 H 6.629435 5.160919 4.660259 5.261537 5.932039 44 H 11.106832 6.907186 4.771387 5.186528 7.116398 45 H 4.584848 6.835912 5.985254 7.040372 6.638588 46 H 4.601285 5.572676 4.242024 5.788015 3.924588 47 H 2.673355 8.952494 7.710951 9.048807 8.151711 48 H 2.675251 8.048000 6.473166 8.134789 6.157039 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807091 0.000000 39 H 3.112175 4.660689 2.414688 0.000000 40 H 5.009865 6.209446 6.026420 4.947787 0.000000 41 H 4.499264 6.267788 4.753825 2.497874 4.296041 42 H 6.248814 7.041086 4.525594 5.267575 4.288081 43 H 6.833553 5.631261 6.633556 8.310225 9.343377 44 H 7.179954 8.307814 3.719945 4.594401 6.799024 45 H 7.953374 6.666538 7.480520 9.285823 11.195892 46 H 5.599739 5.074380 4.191355 5.927633 9.422304 47 H 9.703188 8.499250 8.807754 10.712399 13.282502 48 H 7.902931 7.329367 6.275543 7.992178 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055918 0.000000 43 H 10.455583 7.578040 0.000000 44 H 5.572023 4.163239 9.349148 0.000000 45 H 11.632932 9.331828 2.300111 10.314401 0.000000 46 H 8.414603 7.799164 4.763048 7.313961 4.292613 47 H 13.168790 11.199511 4.723373 11.467282 2.457635 48 H 10.448727 9.981497 6.318033 8.882899 4.955220 46 47 48 46 H 0.000000 47 H 4.955581 0.000000 48 H 2.482259 4.299387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832950 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7512227766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7090486665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000437 -0.000001775 -0.000000818 2 9 0.000000228 -0.000001224 -0.000000193 3 9 -0.000000004 0.000000920 -0.000000304 4 8 -0.000000211 0.000000819 0.000000514 5 7 0.000000022 -0.000000170 0.000001449 6 7 -0.000000508 -0.000000043 -0.000000818 7 7 -0.000000487 -0.000000026 0.000001349 8 7 -0.000000111 -0.000001085 0.000002561 9 7 -0.000000087 0.000001074 0.000000390 10 6 -0.000000013 -0.000000016 -0.000000527 11 6 0.000000385 -0.000000597 -0.000001225 12 6 0.000000102 -0.000001069 0.000000873 13 6 0.000000226 0.000000434 0.000000432 14 6 -0.000000187 0.000001093 -0.000001081 15 6 -0.000000021 -0.000000377 -0.000001285 16 6 0.000000354 -0.000000206 -0.000000769 17 6 0.000000030 0.000001080 0.000000016 18 6 0.000000578 -0.000000591 -0.000000365 19 6 -0.000000432 -0.000000160 -0.000000447 20 6 0.000000196 0.000001356 -0.000000148 21 6 -0.000000363 0.000000064 0.000002262 22 6 -0.000000216 -0.000001841 -0.000001181 23 6 -0.000000314 0.000000578 -0.000000062 24 6 -0.000000157 -0.000000328 -0.000000716 25 6 0.000000631 0.000000440 0.000002804 26 6 -0.000000383 -0.000000866 -0.000000633 27 6 0.000000008 0.000000256 0.000000444 28 6 0.000000419 -0.000000063 -0.000000926 29 6 0.000000023 0.000000960 -0.000000097 30 6 -0.000000289 0.000000134 0.000000349 31 6 0.000000342 0.000001005 0.000000128 32 1 -0.000000173 -0.000000800 -0.000001251 33 1 0.000000119 -0.000000649 0.000000719 34 1 0.000000094 -0.000001238 0.000000528 35 1 -0.000000070 0.000001096 -0.000001409 36 1 -0.000000149 0.000000841 -0.000001725 37 1 0.000000089 0.000000324 -0.000002348 38 1 0.000000092 0.000000986 0.000000798 39 1 -0.000000355 0.000001523 0.000000055 40 1 0.000000063 -0.000000635 -0.000000528 41 1 -0.000000066 0.000002019 0.000000172 42 1 0.000000310 -0.000001709 0.000001650 43 1 0.000000110 -0.000002336 -0.000000859 44 1 -0.000000161 0.000000680 0.000003097 45 1 0.000000109 -0.000001403 -0.000000858 46 1 -0.000000184 0.000000820 -0.000000053 47 1 0.000000006 -0.000000732 -0.000000524 48 1 -0.000000029 0.000001435 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000183 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 19 DE= 1.32D-11 DEPred=-4.92D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.12D-04 DXMaxT set to 1.02D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00198 0.00311 0.00430 0.00493 0.00671 Eigenvalues --- 0.00731 0.00992 0.01198 0.01393 0.01519 Eigenvalues --- 0.01777 0.01833 0.01960 0.02089 0.02100 Eigenvalues --- 0.02152 0.02161 0.02174 0.02186 0.02201 Eigenvalues --- 0.02210 0.02213 0.02217 0.02227 0.02249 Eigenvalues --- 0.02270 0.02278 0.02284 0.02287 0.02338 Eigenvalues --- 0.02480 0.02518 0.02588 0.02899 0.03860 Eigenvalues --- 0.04819 0.04909 0.05055 0.05586 0.05631 Eigenvalues --- 0.05692 0.05732 0.06131 0.06350 0.06710 Eigenvalues --- 0.07926 0.08104 0.08163 0.09275 0.12495 Eigenvalues --- 0.14862 0.15196 0.15678 0.15911 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16015 Eigenvalues --- 0.16032 0.16111 0.16129 0.16384 0.17282 Eigenvalues --- 0.17626 0.19047 0.19787 0.21975 0.22227 Eigenvalues --- 0.22745 0.22936 0.23403 0.23983 0.24034 Eigenvalues --- 0.24251 0.24750 0.24840 0.24963 0.25107 Eigenvalues --- 0.25222 0.25391 0.25925 0.26608 0.27280 Eigenvalues --- 0.27785 0.28871 0.29472 0.30517 0.31347 Eigenvalues --- 0.31617 0.32646 0.33241 0.34202 0.34513 Eigenvalues --- 0.34587 0.34647 0.34811 0.34941 0.35181 Eigenvalues --- 0.35466 0.35493 0.35516 0.35596 0.35644 Eigenvalues --- 0.35691 0.35800 0.36005 0.36069 0.36298 Eigenvalues --- 0.36911 0.40404 0.40650 0.42009 0.42700 Eigenvalues --- 0.43231 0.43542 0.45131 0.45857 0.46677 Eigenvalues --- 0.46768 0.47034 0.47513 0.47668 0.47790 Eigenvalues --- 0.48036 0.49830 0.50226 0.50794 0.51910 Eigenvalues --- 0.53230 0.53492 0.54621 0.56165 0.61448 Eigenvalues --- 0.63534 0.64958 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.28098902D-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= 1.98162514D-03 Quartic linear search produced a step of -0.55870. Iteration 1 RMS(Cart)= 0.00004058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 0.00000 2.84781 R21 2.06720 0.00000 0.00000 -0.00000 -0.00000 2.06720 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61472 R30 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71326 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87519 -0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 0.00000 -0.00000 1.93314 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00001 -0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 -0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 -0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 -0.00000 0.00000 0.00000 2.13235 A43 2.05682 0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 -0.00000 0.00000 0.00000 2.11246 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12353 A51 2.06757 0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00001 -0.00000 2.14081 A56 2.21333 0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06889 0.00000 -0.00000 0.00000 0.00000 2.06889 A61 2.08519 0.00000 -0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 -0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 -0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 -0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 0.00000 -0.00000 0.00689 D2 -3.13927 -0.00000 -0.00001 0.00001 0.00000 -3.13927 D3 -0.00588 0.00000 0.00000 -0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82994 -0.00000 0.00000 -0.00002 -0.00002 -2.82996 D6 -0.74459 0.00000 0.00000 -0.00002 -0.00002 -0.74461 D7 1.37092 0.00000 0.00000 -0.00002 -0.00002 1.37090 D8 3.03572 -0.00000 0.00001 -0.00001 -0.00000 3.03572 D9 0.01153 0.00000 -0.00000 0.00000 0.00000 0.01153 D10 -1.03267 0.00000 0.00001 0.00001 0.00002 -1.03266 D11 1.05083 0.00000 0.00001 0.00000 0.00001 1.05084 D12 3.11658 0.00000 0.00001 0.00000 0.00001 3.11660 D13 1.96420 0.00000 0.00002 -0.00001 0.00001 1.96421 D14 -2.23548 0.00000 0.00002 -0.00001 0.00001 -2.23548 D15 -0.16973 0.00000 0.00002 -0.00001 0.00001 -0.16972 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02676 0.00000 -0.00001 0.00001 0.00001 -3.02676 D19 0.11943 0.00000 -0.00001 0.00002 0.00000 0.11944 D20 -0.00581 -0.00000 0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 -0.00000 0.00001 -0.00001 -0.00000 3.14056 D22 0.00110 0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 0.00000 -0.00000 0.00000 0.00000 -3.12670 D24 -0.00187 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 0.00000 -3.13101 D28 -0.00836 0.00000 0.00000 -0.00000 0.00000 -0.00836 D29 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00001 0.00001 -0.90486 D31 1.26214 0.00000 0.00001 0.00001 0.00001 1.26215 D32 -2.97465 0.00000 0.00001 0.00001 0.00001 -2.97464 D33 -2.97530 0.00000 0.00000 0.00001 0.00002 -2.97528 D34 -0.80829 0.00000 0.00000 0.00001 0.00002 -0.80827 D35 1.23811 0.00000 0.00000 0.00001 0.00002 1.23812 D36 1.19093 0.00000 0.00000 0.00001 0.00001 1.19095 D37 -2.92524 0.00000 0.00000 0.00001 0.00001 -2.92523 D38 -0.87885 0.00000 0.00000 0.00001 0.00001 -0.87884 D39 1.23645 0.00000 0.00000 0.00001 0.00001 1.23647 D40 -0.84737 0.00000 0.00000 0.00001 0.00001 -0.84736 D41 -2.95361 0.00000 -0.00000 0.00001 0.00001 -2.95360 D42 -2.99252 0.00000 0.00000 0.00001 0.00001 -2.99251 D43 1.20683 0.00000 0.00000 0.00001 0.00001 1.20685 D44 -0.89940 0.00000 -0.00000 0.00001 0.00001 -0.89939 D45 -0.88367 0.00000 0.00000 0.00001 0.00001 -0.88366 D46 -2.96750 0.00000 0.00000 0.00001 0.00001 -2.96749 D47 1.20945 0.00000 -0.00000 0.00001 0.00001 1.20946 D48 -3.05925 0.00000 0.00000 0.00001 0.00001 -3.05924 D49 0.07888 0.00000 0.00000 0.00002 0.00002 0.07890 D50 1.16214 0.00000 0.00000 0.00001 0.00001 1.16215 D51 -1.98291 0.00000 0.00000 0.00002 0.00002 -1.98289 D52 -0.95620 0.00000 0.00000 0.00001 0.00001 -0.95619 D53 2.18193 0.00000 0.00000 0.00002 0.00002 2.18195 D54 1.11776 0.00000 0.00000 -0.00000 -0.00000 1.11776 D55 -0.98361 0.00000 0.00000 -0.00000 -0.00000 -0.98361 D56 -3.07344 0.00000 0.00000 -0.00000 -0.00000 -3.07344 D57 -1.06821 -0.00000 -0.00000 -0.00000 -0.00000 -1.06821 D58 3.11361 -0.00000 -0.00000 -0.00000 -0.00000 3.11360 D59 1.02378 -0.00000 -0.00000 -0.00000 -0.00000 1.02378 D60 -3.12312 -0.00000 0.00000 -0.00001 -0.00000 -3.12312 D61 1.05870 -0.00000 0.00000 -0.00001 -0.00000 1.05869 D62 -1.03113 -0.00000 0.00000 -0.00001 -0.00000 -1.03113 D63 1.92868 0.00000 0.00001 0.00001 0.00002 1.92870 D64 -1.21802 0.00000 0.00000 0.00001 0.00002 -1.21801 D65 -2.17724 0.00000 0.00001 0.00001 0.00002 -2.17722 D66 0.95925 0.00000 0.00000 0.00001 0.00002 0.95926 D67 -0.10621 0.00000 0.00001 0.00001 0.00002 -0.10619 D68 3.03028 0.00000 0.00000 0.00002 0.00002 3.03029 D69 -0.00151 0.00000 -0.00000 0.00000 0.00000 -0.00150 D70 3.13350 -0.00000 -0.00000 0.00001 0.00000 3.13350 D71 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D73 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D74 0.01399 0.00000 0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D78 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 -0.00000 0.00000 0.00309 D80 -3.13672 0.00000 0.00000 -0.00000 0.00000 -3.13672 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00001 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00001 -0.00000 0.00369 D89 -2.93289 -0.00000 -0.00002 -0.00005 -0.00007 -2.93296 D90 0.21053 -0.00000 -0.00002 -0.00005 -0.00007 0.21046 D91 0.22428 -0.00000 -0.00002 -0.00005 -0.00007 0.22421 D92 -2.91548 -0.00000 -0.00002 -0.00005 -0.00007 -2.91555 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13987 -0.00000 -0.00000 0.00000 0.00000 3.13987 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 0.00000 -0.00000 -0.00000 -0.00001 0.02608 D103 0.00999 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00001 -3.11734 D105 3.13160 -0.00000 -0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000041 0.000004 NO Predicted change in Energy=-1.249977D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751539 -1.717607 2.594856 2 9 0 -3.548882 -0.960069 1.777140 3 9 0 -6.994223 -0.946759 -1.385126 4 8 0 -0.814733 0.224322 -1.276511 5 7 0 -2.100884 2.015141 0.698661 6 7 0 1.550640 -1.061477 0.252423 7 7 0 -1.835312 2.723418 -0.423115 8 7 0 -3.641072 3.568957 0.632097 9 7 0 8.615200 1.016028 -1.665436 10 6 0 -1.510280 -0.227876 -0.142815 11 6 0 -0.881169 -1.590444 0.278622 12 6 0 -1.349925 0.812061 0.993762 13 6 0 -2.997596 -0.431981 -0.467437 14 6 0 -0.814172 -2.562926 -0.903311 15 6 0 0.483992 -1.421584 0.894130 16 6 0 -3.942759 -0.784154 0.493860 17 6 0 -3.470358 -0.264274 -1.768850 18 6 0 2.651103 -0.991328 1.079922 19 6 0 -5.287149 -0.962662 0.219548 20 6 0 -4.810688 -0.433987 -2.097301 21 6 0 -3.184532 2.525722 1.303087 22 6 0 2.406345 -1.310044 2.386941 23 6 0 -5.698082 -0.780102 -1.091666 24 6 0 3.944747 -0.575510 0.504434 25 6 0 -2.785548 3.642723 -0.415837 26 6 0 5.143218 -0.716458 1.214018 27 6 0 3.977279 -0.024145 -0.781794 28 6 0 6.345918 -0.306952 0.661223 29 6 0 5.175263 0.386771 -1.344848 30 6 0 6.365631 0.248596 -0.623064 31 6 0 7.609859 0.672968 -1.200405 32 1 0 -1.538175 -2.008892 1.046673 33 1 0 -0.293295 1.071662 1.084133 34 1 0 -1.708870 0.423931 1.946040 35 1 0 -0.148181 -2.172059 -1.673130 36 1 0 -1.807145 -2.710101 -1.334783 37 1 0 -0.434985 -3.531417 -0.568757 38 1 0 -0.996060 1.174838 -1.371529 39 1 0 -2.754136 -0.000346 -2.537219 40 1 0 -5.985247 -1.232242 1.001559 41 1 0 -5.166328 -0.301449 -3.111708 42 1 0 -3.592511 2.113114 2.214444 43 1 0 3.089848 -1.315489 3.222835 44 1 0 -2.856053 4.391361 -1.191402 45 1 0 5.145747 -1.161574 2.203038 46 1 0 3.049087 0.078021 -1.331640 47 1 0 7.270684 -0.420528 1.215387 48 1 0 5.193852 0.815617 -2.340375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442538 0.000000 3 F 8.742499 4.676588 0.000000 4 O 4.605624 4.266513 6.290415 0.000000 5 N 5.066091 3.480185 6.087674 2.960156 0.000000 6 N 2.560480 5.323549 8.701115 3.096112 4.795658 7 N 5.960089 4.620122 6.403907 2.831139 1.352985 8 N 7.148092 4.672441 5.975324 4.776773 2.188825 9 N 9.352006 12.795357 15.734840 9.471098 11.019148 10 C 3.850970 2.894518 5.668665 1.404825 2.467391 11 C 2.836696 3.124039 6.368031 2.390864 3.829410 12 C 3.657714 2.930792 6.372649 2.405412 1.448594 13 C 5.008641 2.370848 4.132817 2.418723 2.855220 14 C 3.924689 4.151217 6.406027 2.812122 5.018031 15 C 1.746906 4.154128 7.832252 3.017843 4.304749 16 C 5.227040 1.353843 3.587264 3.733066 3.357156 17 C 6.243278 3.614463 3.609800 2.744716 3.627644 18 C 2.535912 6.239143 9.955439 4.363783 5.636098 19 C 6.532823 2.334024 2.342933 4.863088 4.387384 20 C 7.389343 4.108553 2.353285 4.132157 4.599855 21 C 5.930190 3.536695 5.813635 4.191266 1.341759 22 C 1.716892 5.996588 10.135637 5.113757 5.849979 23 C 7.487788 3.589080 1.339356 4.989001 4.894741 24 C 3.983821 7.610660 11.107175 5.144332 6.580187 25 C 7.092841 5.155339 6.302047 4.038606 2.088036 26 C 4.711248 8.713729 12.414752 6.525718 7.759140 27 C 4.967392 8.004199 11.026744 4.823885 6.579856 28 C 6.084897 9.978923 13.511339 7.437204 8.760251 29 C 6.286415 9.363306 12.242399 5.992589 7.731096 30 C 6.763061 10.272265 13.434855 7.210078 8.749258 31 C 8.194840 11.664051 14.694790 8.436873 9.985310 32 H 2.779300 2.382552 6.067143 3.302695 4.078062 33 H 3.339759 3.899621 7.421166 2.561742 2.075119 34 H 3.325772 2.308599 6.396125 3.350247 2.059509 35 H 4.385399 4.993801 6.960790 2.518778 5.193369 36 H 4.793117 3.972446 5.478840 3.098244 5.152581 37 H 3.834865 4.670270 7.097219 3.840664 5.928395 38 H 5.210811 4.581358 6.362336 0.972311 2.492475 39 H 6.448018 4.490700 4.494592 2.324036 3.867796 40 H 6.939630 2.571279 2.606875 5.834843 5.072033 41 H 8.342154 5.191411 2.595903 4.751922 5.411326 42 H 5.804300 3.104447 5.821629 4.844620 2.128883 43 H 2.454332 6.803609 11.093140 6.153120 6.663951 44 H 8.041763 6.158738 6.757033 4.640952 3.128744 45 H 4.446544 8.707386 12.660961 7.039552 8.054087 46 H 4.890847 7.367180 10.095599 3.866982 5.864875 47 H 6.788564 10.847565 14.509554 8.485243 9.696689 48 H 7.106889 9.825599 12.351827 6.130623 7.992983 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609351 10.661695 12.728405 0.000000 10 C 3.196926 2.982340 4.422296 10.314602 0.000000 11 C 2.488813 4.473504 5.861862 10.037633 1.558840 12 C 3.531714 2.428256 3.602864 10.315844 1.548868 13 C 4.647678 3.362947 4.198874 11.763883 1.535952 14 C 3.030248 5.405437 6.924509 10.114484 2.552524 15 C 1.295840 4.929031 6.479993 8.866220 2.545057 16 C 5.505691 4.193476 4.365742 12.868782 2.575220 17 C 5.470969 3.662060 4.526295 12.153624 2.547002 18 C 1.378657 6.015512 7.783843 6.865633 4.403981 19 C 6.838581 5.090715 4.838939 14.168404 3.864706 20 C 6.810392 4.650265 4.984092 13.510867 3.841249 21 C 6.032723 2.199830 1.321740 12.260708 3.532145 22 C 2.313047 6.492834 7.965889 7.770602 4.786513 23 C 7.377650 5.257624 5.110476 14.436943 4.329314 24 C 2.455896 6.719551 8.645089 5.390218 5.504281 25 C 6.432620 1.322166 1.354816 11.765971 4.084407 26 C 3.735013 7.950651 9.791178 4.831916 6.807992 27 C 2.834474 6.439252 8.541003 4.834572 5.528391 28 C 4.871460 8.791557 10.712773 3.509024 7.897632 29 C 4.217416 7.446992 9.579268 3.511681 6.820496 30 C 5.066253 8.568559 10.617643 2.595390 7.904913 31 C 6.467855 9.696380 11.761303 1.159592 9.225343 32 H 3.327041 4.964205 5.975487 10.936027 2.141887 33 H 2.939748 2.716231 4.201003 9.323330 2.162233 34 H 3.962219 3.304017 3.918041 10.953527 2.197181 35 H 2.797703 5.326786 7.104479 9.325277 2.824363 36 H 4.063485 5.509543 6.830701 11.073330 2.769542 37 H 3.273781 6.411326 7.882662 10.187630 3.500153 38 H 3.758192 2.000483 4.091749 9.617064 1.934364 39 H 5.238244 3.568272 4.855012 11.447917 2.707789 40 H 7.574956 5.907530 5.355667 15.011350 4.726910 41 H 7.550674 5.241567 5.596653 13.919697 4.710247 42 H 6.354491 3.227527 2.150735 12.856331 3.920789 43 H 3.355149 7.339136 8.710626 7.736968 5.802730 44 H 7.158003 2.101001 2.148895 11.966921 4.924224 45 H 4.091419 8.409818 10.102176 5.634194 7.118814 46 H 2.460296 5.628579 7.797508 5.654457 4.721727 47 H 5.835839 9.771809 11.632825 3.488632 8.887471 48 H 4.849648 7.531583 9.719689 3.493040 7.131867 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525451 2.529341 0.000000 14 C 1.532049 3.908511 3.081923 0.000000 15 C 1.506994 2.891773 3.867122 2.493729 0.000000 16 C 3.173289 3.085546 1.393360 3.860592 4.490285 17 C 3.557354 3.645101 1.394742 3.617774 4.905886 18 C 3.671235 4.389517 5.883450 4.290834 2.217207 19 C 4.450871 4.387571 2.448596 4.881514 5.828528 20 C 4.735348 4.804601 2.437983 4.682963 6.160978 21 C 4.826782 2.529446 3.452203 6.031677 5.404307 22 C 3.915531 4.533635 6.174225 4.771498 2.436466 23 C 5.073164 5.078432 2.793470 5.202549 6.524794 24 C 4.936654 5.495303 7.011510 5.345922 3.583927 25 C 5.612038 3.472842 4.080544 6.529474 6.168720 26 C 6.158901 6.674263 8.317516 6.586579 4.723126 27 C 5.213665 5.677230 6.993857 5.423853 4.118812 28 C 7.350138 7.783879 9.412267 7.668381 5.971501 29 C 6.574604 6.944642 8.260498 6.690964 5.503743 30 C 7.530686 7.903254 9.389219 7.715748 6.299608 31 C 8.911123 9.225586 10.690007 9.029040 7.717007 32 H 1.093918 2.827722 2.628514 2.152573 2.111246 33 H 2.842755 1.091800 3.461439 4.175102 2.618502 34 H 2.742823 1.089183 2.866753 4.223813 3.053045 35 H 2.164460 4.178693 3.549751 1.090386 2.748396 36 H 2.171207 4.246976 2.712802 1.092624 3.446396 37 H 2.164373 4.705782 4.022902 1.092559 2.726895 38 H 3.222264 2.418973 2.721285 3.771364 3.750356 39 H 3.737029 3.885826 2.128281 3.605542 4.927428 40 H 5.167451 5.066108 3.424095 5.669150 6.472901 41 H 5.614128 5.714869 3.422369 5.378900 7.016236 42 H 4.981477 2.865657 3.744852 6.269362 5.554745 43 H 4.951057 5.404333 7.173260 5.815715 3.496370 44 H 6.468626 4.455867 4.879425 7.253576 7.021087 45 H 6.341216 6.895747 8.601033 6.865407 4.849000 46 H 4.563293 5.029674 6.129382 4.699238 3.712489 47 H 8.288482 8.711101 10.405268 8.628072 6.867641 48 H 7.039472 7.344215 8.494952 7.041027 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790905 0.000000 19 C 1.383653 2.782481 7.984792 0.000000 20 C 2.755002 1.390384 8.129188 2.423696 0.000000 21 C 3.490707 4.159636 6.817190 4.214721 4.792379 22 C 6.646160 7.273230 1.367401 8.000507 8.541749 23 C 2.365390 2.384829 8.629560 1.386174 1.385123 24 C 7.890273 7.761989 1.475672 9.244401 9.134917 25 C 4.665182 4.190970 7.298555 5.279326 4.852636 26 C 9.114724 9.126646 2.510812 10.480560 10.494040 27 C 8.058034 7.516598 2.481970 9.365528 8.895330 28 C 10.301098 10.112683 3.780918 11.659901 11.493279 29 C 9.374980 8.680461 3.761656 10.664444 10.047839 30 C 10.420029 9.915773 4.270281 11.745826 11.293778 31 C 11.766763 11.134306 5.706052 13.077628 12.501990 32 H 2.754561 3.834604 4.311217 3.979137 4.803565 33 H 4.136553 4.474144 3.595195 5.461186 5.726722 34 H 2.925501 4.168558 4.665028 4.208027 5.167775 35 H 4.584861 3.832188 4.099928 5.608374 4.993976 36 H 3.407940 2.989442 5.353593 4.192841 3.844919 37 H 4.580512 4.618218 4.323671 5.546478 5.574702 38 H 4.000045 2.889820 4.899356 5.051126 4.203148 39 H 3.348824 1.083062 6.578933 3.865485 2.147320 40 H 2.151813 3.864815 8.640065 1.082384 3.408772 41 H 3.838001 2.163554 8.897074 3.398392 1.083083 42 H 3.387808 4.640422 7.064518 4.038787 5.153913 43 H 7.562220 8.310131 2.211256 8.906081 9.565530 44 H 5.550405 4.731358 8.028761 6.047029 5.284433 45 H 9.255521 9.529864 2.741098 10.621633 10.869816 46 H 7.277480 6.543049 2.667870 8.542952 7.913562 47 H 11.242514 11.148994 4.656682 12.608916 12.527315 48 H 9.698960 8.749934 4.629153 10.934663 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866276 0.000000 23 C 4.793876 8.835343 0.000000 24 C 7.815505 2.539696 9.776173 0.000000 25 C 2.088440 7.703326 5.338631 7.996079 0.000000 26 C 8.937063 3.036210 11.083954 1.399896 9.193706 27 C 7.882898 3.763278 9.709794 1.399802 7.701667 28 C 9.963208 4.416394 12.180084 2.421225 10.007181 29 C 9.026231 4.946953 10.938708 2.420743 8.650943 30 C 10.005048 5.212048 12.116559 2.794831 9.762537 31 C 11.234725 6.624043 13.387477 4.230628 10.839718 32 H 4.831041 4.224209 4.836036 5.693070 5.969558 33 H 3.243683 3.828563 6.113498 4.583692 3.882214 34 H 2.647356 4.487322 5.156662 5.919502 4.135012 35 H 6.336122 4.873690 5.751265 4.903348 6.507548 36 H 6.022408 5.793522 4.350103 6.404957 6.493081 37 H 6.910336 4.663025 5.961825 5.391770 7.550948 38 H 3.710508 5.645981 5.099914 5.567274 3.194694 39 H 4.616732 7.252119 3.371122 7.379533 4.215827 40 H 4.696511 8.505537 2.160667 9.964097 6.001030 41 H 5.604537 9.412640 2.142998 9.806288 5.337820 42 H 1.080399 6.908982 4.871806 8.183098 3.147899 43 H 7.603168 1.079779 9.804554 2.944168 8.505532 44 H 3.132249 8.544202 5.901788 8.590492 1.080246 45 H 9.154212 2.749579 11.339719 2.161279 9.635622 46 H 7.196599 4.020907 8.792436 2.144873 6.898461 47 H 10.862763 5.081886 13.177279 3.404604 10.968076 48 H 9.294977 5.885249 11.078801 3.404179 8.681429 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399434 1.398943 0.000000 31 C 3.720787 3.722477 2.454271 2.455611 1.435798 32 H 6.807305 6.140256 8.074906 7.518565 8.387755 33 H 5.724502 4.787512 6.794011 6.022802 6.923384 34 H 6.984802 6.322511 8.189296 7.630375 8.475176 35 H 6.201073 4.735761 7.148507 5.915610 7.027942 36 H 7.666718 6.401541 8.731072 7.638374 8.720936 37 H 6.497587 5.640427 7.608592 6.886901 7.780735 38 H 6.924796 5.149704 7.760956 6.221495 7.457387 39 H 8.772275 6.956582 9.650649 8.027888 9.321809 40 H 11.142438 10.192731 12.370515 11.518846 12.544978 41 H 11.187980 9.439860 12.114737 10.513989 11.810249 42 H 9.236898 8.417068 10.346091 9.618871 10.521049 43 H 2.934368 4.300251 4.263918 5.301922 5.288483 44 H 9.791026 8.146096 10.496791 8.975651 10.125461 45 H 1.084571 3.401218 2.132601 3.871142 3.385786 46 H 3.390717 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871998 1.084061 3.405484 2.155632 48 H 3.870856 2.148121 3.405438 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236377 3.322792 0.000000 34 H 9.838742 2.599351 1.779409 0.000000 35 H 8.276764 3.058764 4.259728 4.719460 0.000000 36 H 10.007156 2.497073 4.737577 4.538239 1.776550 37 H 9.099194 2.478856 4.892899 4.857135 1.774754 38 H 8.622239 4.034566 2.556325 3.475374 3.465773 39 H 10.471524 4.284519 4.507675 4.623008 3.500570 40 H 13.903430 4.514606 6.141101 4.682131 6.489111 41 H 12.955058 5.776763 6.575483 6.169361 5.545312 42 H 11.799504 4.751307 3.639650 2.544304 6.733450 43 H 6.629443 5.160919 4.660278 5.261509 5.932033 44 H 11.106837 6.907171 4.771392 5.186528 7.116397 45 H 4.584846 6.835930 5.985187 7.040287 6.638631 46 H 4.601285 5.572661 4.242027 5.788005 3.924538 47 H 2.673354 8.952506 7.710877 9.048721 8.151745 48 H 2.675251 8.047989 6.473144 8.134761 6.157008 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807087 0.000000 39 H 3.112140 4.660662 2.414689 0.000000 40 H 5.009900 6.209469 6.026406 4.947787 0.000000 41 H 4.499242 6.267767 4.753818 2.497873 4.296041 42 H 6.248835 7.041087 4.525607 5.267626 4.288086 43 H 6.833547 5.631248 6.633592 8.310233 9.343358 44 H 7.179939 8.307807 3.719951 4.594420 6.798959 45 H 7.953416 6.666601 7.480517 9.285830 11.195873 46 H 5.599699 5.074327 4.191398 5.927644 9.422303 47 H 9.703221 8.499302 8.807745 10.712405 13.282481 48 H 7.902903 7.329334 6.275565 7.992187 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055981 0.000000 43 H 10.455580 7.578000 0.000000 44 H 5.572020 4.163240 9.349189 0.000000 45 H 11.632937 9.331712 2.300086 10.314364 0.000000 46 H 8.414612 7.799175 4.763064 7.314044 4.292613 47 H 13.168796 11.199395 4.723367 11.467244 2.457633 48 H 10.448738 9.981485 6.318049 8.882964 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832950 0.0629146 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522717274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100975890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2215 2149. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000163 -0.000001686 -0.000001080 2 9 0.000000134 -0.000001279 -0.000000189 3 9 -0.000000692 0.000000873 -0.000000478 4 8 -0.000000097 0.000000803 0.000000257 5 7 -0.000000796 0.000000154 0.000001574 6 7 -0.000000412 -0.000000283 -0.000000429 7 7 -0.000000278 0.000000305 0.000001757 8 7 0.000000013 -0.000001089 0.000002370 9 7 -0.000000462 0.000000918 0.000000489 10 6 -0.000000163 0.000000085 -0.000000056 11 6 0.000000500 -0.000000308 -0.000001180 12 6 0.000000336 -0.000001100 0.000000455 13 6 -0.000000096 0.000000284 0.000000252 14 6 -0.000000247 0.000001036 -0.000001145 15 6 0.000000036 -0.000000413 -0.000001281 16 6 0.000000763 -0.000000176 -0.000000741 17 6 0.000000182 0.000001207 0.000000162 18 6 0.000000622 -0.000000629 -0.000000457 19 6 -0.000001011 -0.000000148 -0.000000877 20 6 -0.000000197 0.000001265 -0.000000184 21 6 0.000000255 -0.000000793 0.000002147 22 6 -0.000000089 -0.000001542 -0.000001151 23 6 0.000000852 0.000000624 0.000000379 24 6 -0.000000064 -0.000000435 -0.000000727 25 6 0.000000692 0.000000359 0.000002594 26 6 -0.000000403 -0.000000764 -0.000000896 27 6 -0.000000080 0.000000362 0.000000594 28 6 0.000000081 -0.000000153 -0.000001143 29 6 0.000000149 0.000000931 0.000000174 30 6 -0.000000328 0.000000065 0.000000399 31 6 0.000000867 0.000001243 -0.000000052 32 1 -0.000000045 -0.000000999 -0.000001094 33 1 0.000000168 -0.000000651 0.000000810 34 1 -0.000000012 -0.000001236 0.000000421 35 1 -0.000000092 0.000001031 -0.000001362 36 1 -0.000000192 0.000000834 -0.000001754 37 1 0.000000082 0.000000255 -0.000002394 38 1 0.000000147 0.000001042 0.000000859 39 1 -0.000000272 0.000001616 0.000000154 40 1 0.000000218 -0.000000671 -0.000000450 41 1 -0.000000064 0.000002044 0.000000198 42 1 -0.000000017 -0.000001588 0.000001664 43 1 0.000000126 -0.000002228 -0.000000877 44 1 -0.000000222 0.000000810 0.000003125 45 1 0.000000125 -0.000001568 -0.000000769 46 1 -0.000000175 0.000000901 -0.000000095 47 1 0.000000056 -0.000000839 -0.000000500 48 1 -0.000000061 0.000001530 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000177 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= -3.23D-11 DEPred=-1.25D-10 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.66D-04 DXMaxT set to 1.02D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00166 0.00283 0.00345 0.00354 0.00569 Eigenvalues --- 0.00701 0.00986 0.01164 0.01415 0.01514 Eigenvalues --- 0.01748 0.01814 0.01945 0.02092 0.02100 Eigenvalues --- 0.02151 0.02161 0.02177 0.02186 0.02195 Eigenvalues --- 0.02209 0.02212 0.02217 0.02223 0.02247 Eigenvalues --- 0.02266 0.02278 0.02285 0.02301 0.02456 Eigenvalues --- 0.02512 0.02533 0.02659 0.02891 0.03895 Eigenvalues --- 0.04751 0.05040 0.05263 0.05578 0.05631 Eigenvalues --- 0.05693 0.05853 0.06312 0.06430 0.06723 Eigenvalues --- 0.07997 0.08132 0.08313 0.09306 0.12474 Eigenvalues --- 0.14812 0.15163 0.15532 0.15935 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16031 0.16118 0.16176 0.16299 0.17279 Eigenvalues --- 0.17404 0.19187 0.21215 0.21958 0.22198 Eigenvalues --- 0.22720 0.23030 0.23396 0.23769 0.24099 Eigenvalues --- 0.24455 0.24779 0.24887 0.25003 0.25092 Eigenvalues --- 0.25194 0.25778 0.25921 0.26731 0.27201 Eigenvalues --- 0.28173 0.28945 0.29620 0.30611 0.31415 Eigenvalues --- 0.32077 0.32747 0.33264 0.34383 0.34515 Eigenvalues --- 0.34599 0.34694 0.34817 0.35002 0.35193 Eigenvalues --- 0.35473 0.35498 0.35519 0.35591 0.35668 Eigenvalues --- 0.35709 0.35790 0.36006 0.36112 0.36289 Eigenvalues --- 0.37053 0.40513 0.40681 0.42005 0.42712 Eigenvalues --- 0.43320 0.43430 0.45006 0.45834 0.46644 Eigenvalues --- 0.46755 0.47012 0.47542 0.47695 0.47827 Eigenvalues --- 0.48149 0.49821 0.50252 0.50471 0.52201 Eigenvalues --- 0.53110 0.53546 0.54563 0.56446 0.61815 Eigenvalues --- 0.64082 0.65069 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.61470768D-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: 0.75203 0.24797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84781 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61472 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71326 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93314 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 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0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00097 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 0.000021 0.000004 NO Predicted change in Energy=-2.808802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751539 -1.717605 2.594856 2 9 0 -3.548878 -0.960050 1.777146 3 9 0 -6.994223 -0.946770 -1.385115 4 8 0 -0.814734 0.224323 -1.276516 5 7 0 -2.100887 2.015146 0.698653 6 7 0 1.550641 -1.061471 0.252425 7 7 0 -1.835323 2.723418 -0.423129 8 7 0 -3.641085 3.568952 0.632083 9 7 0 8.615205 1.016027 -1.665428 10 6 0 -1.510279 -0.227871 -0.142817 11 6 0 -0.881168 -1.590439 0.278623 12 6 0 -1.349922 0.812071 0.993756 13 6 0 -2.997595 -0.431979 -0.467436 14 6 0 -0.814172 -2.562921 -0.903309 15 6 0 0.483993 -1.421578 0.894131 16 6 0 -3.942757 -0.784145 0.493865 17 6 0 -3.470359 -0.264285 -1.768850 18 6 0 2.651105 -0.991329 1.079923 19 6 0 -5.287147 -0.962657 0.219557 20 6 0 -4.810690 -0.434003 -2.097297 21 6 0 -3.184536 2.525724 1.303079 22 6 0 2.406347 -1.310048 2.386942 23 6 0 -5.698082 -0.780110 -1.091658 24 6 0 3.944750 -0.575512 0.504436 25 6 0 -2.785563 3.642718 -0.415852 26 6 0 5.143225 -0.716495 1.214006 27 6 0 3.977278 -0.024112 -0.781777 28 6 0 6.345926 -0.306988 0.661213 29 6 0 5.175263 0.386805 -1.344829 30 6 0 6.365635 0.248596 -0.623058 31 6 0 7.609864 0.672968 -1.200397 32 1 0 -1.538175 -2.008885 1.046673 33 1 0 -0.293292 1.071676 1.084120 34 1 0 -1.708862 0.423943 1.946037 35 1 0 -0.148184 -2.172054 -1.673130 36 1 0 -1.807146 -2.710098 -1.334779 37 1 0 -0.434982 -3.531411 -0.568755 38 1 0 -0.996060 1.174839 -1.371537 39 1 0 -2.754139 -0.000364 -2.537223 40 1 0 -5.985244 -1.232231 1.001571 41 1 0 -5.166330 -0.301475 -3.111706 42 1 0 -3.592510 2.113117 2.214438 43 1 0 3.089850 -1.315496 3.222835 44 1 0 -2.856075 4.391351 -1.191421 45 1 0 5.145755 -1.161641 2.203013 46 1 0 3.049083 0.078080 -1.331613 47 1 0 7.270694 -0.420592 1.215366 48 1 0 5.193849 0.815679 -2.340344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442536 0.000000 3 F 8.742494 4.676588 0.000000 4 O 4.605629 4.266512 6.290416 0.000000 5 N 5.066099 3.480175 6.087674 2.960157 0.000000 6 N 2.560481 5.323547 8.701114 3.096114 4.795659 7 N 5.960099 4.620110 6.403901 2.831139 1.352985 8 N 7.148098 4.672422 5.975313 4.776772 2.188824 9 N 9.352005 12.795355 15.734846 9.471103 11.019154 10 C 3.850972 2.894517 5.668665 1.404825 2.467390 11 C 2.836696 3.124041 6.368027 2.390863 3.829410 12 C 3.657721 2.930788 6.372651 2.405412 1.448594 13 C 5.008640 2.370847 4.132817 2.418724 2.855218 14 C 3.924687 4.151222 6.406022 2.812118 5.018029 15 C 1.746906 4.154127 7.832249 3.017844 4.304752 16 C 5.227038 1.353843 3.587264 3.733066 3.357150 17 C 6.243276 3.614462 3.609800 2.744718 3.627648 18 C 2.535912 6.239141 9.955438 4.363788 5.636105 19 C 6.532819 2.334024 2.342933 4.863088 4.387379 20 C 7.389339 4.108553 2.353285 4.132159 4.599858 21 C 5.930195 3.536680 5.813632 4.191267 1.341759 22 C 1.716892 5.996586 10.135635 5.113763 5.849991 23 C 7.487784 3.589080 1.339356 4.989002 4.894740 24 C 3.983821 7.610658 11.107176 5.144338 6.580194 25 C 7.092850 5.155324 6.302039 4.038606 2.088036 26 C 4.711249 8.713730 12.414753 6.525727 7.759163 27 C 4.967390 8.004192 11.026747 4.823885 6.579843 28 C 6.084897 9.978924 13.511342 7.437213 8.760272 29 C 6.286413 9.363299 12.242403 5.992590 7.731085 30 C 6.763061 10.272262 13.434859 7.210083 8.749264 31 C 8.194840 11.664048 14.694796 8.436879 9.985315 32 H 2.779300 2.382556 6.067137 3.302694 4.078062 33 H 3.339773 3.899619 7.421167 2.561739 2.075119 34 H 3.325773 2.308597 6.396130 3.350247 2.059509 35 H 4.385400 4.993804 6.960785 2.518772 5.193366 36 H 4.793115 3.972452 5.478834 3.098242 5.152578 37 H 3.834862 4.670278 7.097215 3.840661 5.928394 38 H 5.210816 4.581357 6.362340 0.972311 2.492477 39 H 6.448018 4.490700 4.494591 2.324039 3.867804 40 H 6.939625 2.571280 2.606875 5.834843 5.072025 41 H 8.342149 5.191411 2.595903 4.751923 5.411331 42 H 5.804301 3.104430 5.821627 4.844620 2.128883 43 H 2.454332 6.803606 11.093137 6.153127 6.663964 44 H 8.041774 6.158722 6.757020 4.640953 3.128744 45 H 4.446546 8.707390 12.660960 7.039563 8.054123 46 H 4.890844 7.367169 10.095602 3.866976 5.864844 47 H 6.788565 10.847568 14.509556 8.485254 9.696718 48 H 7.106887 9.825589 12.351834 6.130620 7.992959 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609351 10.661709 12.728418 0.000000 10 C 3.196926 2.982337 4.422292 10.314604 0.000000 11 C 2.488813 4.473503 5.861858 10.037634 1.558840 12 C 3.531713 2.428256 3.602864 10.315843 1.548868 13 C 4.647678 3.362941 4.198865 11.763887 1.535951 14 C 3.030249 5.405433 6.924502 10.114487 2.552522 15 C 1.295840 4.929036 6.479994 8.866220 2.545057 16 C 5.505690 4.193466 4.365726 12.868783 2.575219 17 C 5.470968 3.662059 4.526293 12.153631 2.547002 18 C 1.378657 6.015526 7.783853 6.865633 4.403984 19 C 6.838580 5.090705 4.838923 14.168406 3.864706 20 C 6.810392 4.650264 4.984089 13.510875 3.841249 21 C 6.032723 2.199830 1.321740 12.260714 3.532143 22 C 2.313047 6.492851 7.965902 7.770601 4.786517 23 C 7.377649 5.257618 5.110466 14.436949 4.329314 24 C 2.455896 6.719566 8.645101 5.390218 5.504283 25 C 6.432625 1.322165 1.354816 11.765988 4.084404 26 C 3.735011 7.950683 9.791209 4.831917 6.807998 27 C 2.834477 6.439246 8.540993 4.834573 5.528388 28 C 4.871459 8.791587 10.712802 3.509025 7.897637 29 C 4.217417 7.446987 9.579260 3.511681 6.820494 30 C 5.066253 8.568573 10.617655 2.595390 7.904915 31 C 6.467855 9.696394 11.761316 1.159592 9.225345 32 H 3.327042 4.964203 5.975482 10.936028 2.141887 33 H 2.939749 2.716231 4.201004 9.323327 2.162233 34 H 3.962213 3.304017 3.918040 10.953520 2.197182 35 H 2.797706 5.326781 7.104471 9.325283 2.824360 36 H 4.063486 5.509537 6.830691 11.073335 2.769541 37 H 3.273781 6.411323 7.882656 10.187629 3.500152 38 H 3.758194 2.000485 4.091751 9.617069 1.934365 39 H 5.238245 3.568278 4.855017 11.447928 2.707790 40 H 7.574954 5.907518 5.355647 15.011350 4.726909 41 H 7.550673 5.241568 5.596654 13.919707 4.710247 42 H 6.354487 3.227528 2.150735 12.856332 3.920786 43 H 3.355150 7.339156 8.710643 7.736967 5.802734 44 H 7.158010 2.101001 2.148895 11.966944 4.924221 45 H 4.091415 8.409861 10.102222 5.634195 7.118823 46 H 2.460301 5.628551 7.797476 5.654457 4.721718 47 H 5.835837 9.771848 11.632867 3.488632 8.887479 48 H 4.849650 7.531564 9.719665 3.493040 7.131862 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081921 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173289 3.085545 1.393360 3.860593 4.490283 17 C 3.557350 3.645104 1.394742 3.617764 4.905883 18 C 3.671235 4.389520 5.883452 4.290833 2.217207 19 C 4.450870 4.387571 2.448596 4.881514 5.828526 20 C 4.735343 4.804604 2.437983 4.682954 6.160975 21 C 4.826780 2.529446 3.452199 6.031673 5.404307 22 C 3.915531 4.533642 6.174226 4.771496 2.436466 23 C 5.073161 5.078434 2.793471 5.202545 6.524791 24 C 4.936654 5.495304 7.011511 5.345921 3.583926 25 C 5.612036 3.472841 4.080537 6.529468 6.168723 26 C 6.158899 6.674277 8.317520 6.586568 4.723124 27 C 5.213668 5.677216 6.993856 5.423865 4.118813 28 C 7.350137 7.783890 9.412271 7.668374 5.971500 29 C 6.574607 6.944629 8.260499 6.690976 5.503744 30 C 7.530687 7.903253 9.389222 7.715750 6.299608 31 C 8.911124 9.225585 10.690010 9.029043 7.717007 32 H 1.093918 2.827726 2.628510 2.152572 2.111247 33 H 2.842759 1.091800 3.461439 4.175103 2.618507 34 H 2.742823 1.089183 2.866756 4.223813 3.053042 35 H 2.164459 4.178691 3.549747 1.090386 2.748398 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164372 4.705783 4.022901 1.092559 2.726894 38 H 3.222264 2.418972 2.721287 3.771361 3.750358 39 H 3.737024 3.885832 2.128282 3.605530 4.927427 40 H 5.167451 5.066107 3.424095 5.669152 6.472899 41 H 5.614122 5.714873 3.422369 5.378888 7.016232 42 H 4.981473 2.865657 3.744848 6.269357 5.554742 43 H 4.951057 5.404341 7.173262 5.815713 3.496370 44 H 6.468624 4.455866 4.879416 7.253570 7.021091 45 H 6.341211 6.895771 8.601038 6.865388 4.848996 46 H 4.563298 5.029645 6.129379 4.699263 3.712492 47 H 8.288479 8.711119 10.405273 8.628059 6.867640 48 H 7.039476 7.344193 8.494951 7.041046 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790907 0.000000 19 C 1.383653 2.782481 7.984791 0.000000 20 C 2.755001 1.390384 8.129189 2.423696 0.000000 21 C 3.490696 4.159639 6.817196 4.214711 4.792381 22 C 6.646159 7.273231 1.367401 8.000505 8.541748 23 C 2.365390 2.384830 8.629560 1.386174 1.385123 24 C 7.890273 7.761993 1.475672 9.244401 9.134920 25 C 4.665170 4.190970 7.298568 5.279313 4.852633 26 C 9.114727 9.126651 2.510811 10.480562 10.494043 27 C 8.058031 7.516601 2.481969 9.365528 8.895335 28 C 10.301101 10.112689 3.780918 11.659903 11.493284 29 C 9.374978 8.680466 3.761655 10.664444 10.047845 30 C 10.420030 9.915779 4.270280 11.745827 11.293784 31 C 11.766764 11.134313 5.706052 13.077630 12.501998 32 H 2.754560 3.834597 4.311217 3.979134 4.803557 33 H 4.136552 4.474146 3.595202 5.461187 5.726723 34 H 2.925503 4.168563 4.665025 4.208030 5.167781 35 H 4.584861 3.832179 4.099930 5.608373 4.993967 36 H 3.407942 2.989431 5.353593 4.192841 3.844908 37 H 4.580515 4.618209 4.323667 5.546480 5.574692 38 H 4.000046 2.889825 4.899362 5.051128 4.203153 39 H 3.348824 1.083062 6.578937 3.865485 2.147319 40 H 2.151813 3.864815 8.640063 1.082384 3.408772 41 H 3.838000 2.163554 8.897075 3.398392 1.083083 42 H 3.387798 4.640425 7.064519 4.038778 5.153915 43 H 7.562219 8.310132 2.211256 8.906079 9.565530 44 H 5.550390 4.731355 8.028778 6.047013 5.284427 45 H 9.255525 9.529867 2.741098 10.621635 10.869817 46 H 7.277474 6.543051 2.667870 8.542950 7.913566 47 H 11.242518 11.149000 4.656682 12.608919 12.527320 48 H 9.698956 8.749939 4.629152 10.934663 10.085216 21 22 23 24 25 21 C 0.000000 22 C 6.866285 0.000000 23 C 4.793873 8.835341 0.000000 24 C 7.815511 2.539696 9.776175 0.000000 25 C 2.088440 7.703342 5.338622 7.996094 0.000000 26 C 8.937087 3.036212 11.083956 1.399896 9.193740 27 C 7.882884 3.763274 9.709797 1.399801 7.701660 28 C 9.963230 4.416396 12.180087 2.421225 10.007215 29 C 9.026219 4.946950 10.938712 2.420743 8.650938 30 C 10.005053 5.212047 12.116563 2.794831 9.762553 31 C 11.234730 6.624043 13.387482 4.230628 10.839734 32 H 4.831038 4.224209 4.836029 5.693070 5.969555 33 H 3.243684 3.828577 6.113499 4.583696 3.882215 34 H 2.647356 4.487322 5.156667 5.919497 4.135012 35 H 6.336117 4.873691 5.751260 4.903350 6.507542 36 H 6.022402 5.793519 4.350097 6.404957 6.493074 37 H 6.910333 4.663020 5.961821 5.391766 7.550944 38 H 3.710510 5.645989 5.099918 5.567280 3.194696 39 H 4.616740 7.252122 3.371122 7.379539 4.215834 40 H 4.696498 8.505533 2.160667 9.964095 6.001014 41 H 5.604542 9.412639 2.142998 9.806292 5.337822 42 H 1.080399 6.908987 4.871804 8.183100 3.147900 43 H 7.603180 1.079780 9.804552 2.944167 8.505552 44 H 3.132249 8.544221 5.901776 8.590511 1.080246 45 H 9.154250 2.749584 11.339719 2.161278 9.635670 46 H 7.196566 4.020902 8.792438 2.144872 6.898432 47 H 10.862794 5.081889 13.177282 3.404604 10.968121 48 H 9.294952 5.885245 11.078805 3.404179 8.681408 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807303 6.140259 8.074904 7.518568 8.387755 33 H 5.724521 4.787493 6.794025 6.022785 6.923383 34 H 6.984809 6.322492 8.189300 7.630357 8.475169 35 H 6.201065 4.735779 7.148502 5.915626 7.027947 36 H 7.666708 6.401555 8.731066 7.638387 8.720939 37 H 6.497568 5.640441 7.608577 6.886913 7.780733 38 H 6.924810 5.149698 7.760969 6.221490 7.457393 39 H 8.772281 6.956589 9.650657 8.027896 9.321818 40 H 11.142438 10.192729 12.370516 11.518845 12.544978 41 H 11.187983 9.439866 12.114743 10.513997 11.810257 42 H 9.236917 8.417051 10.346107 9.618855 10.521050 43 H 2.934372 4.300246 4.263921 5.301917 5.288482 44 H 9.791066 8.146093 10.496831 8.975651 10.125483 45 H 1.084571 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236374 3.322799 0.000000 34 H 9.838735 2.599354 1.779409 0.000000 35 H 8.276770 3.058763 4.259726 4.719458 0.000000 36 H 10.007161 2.497070 4.737578 4.538241 1.776550 37 H 9.099194 2.478856 4.892902 4.857137 1.774753 38 H 8.622244 4.034566 2.556320 3.475374 3.465768 39 H 10.471534 4.284512 4.507678 4.623014 3.500556 40 H 13.903431 4.514604 6.141100 4.682133 6.489111 41 H 12.955068 5.776753 6.575485 6.169366 5.545301 42 H 11.799505 4.751302 3.639651 2.544303 6.733444 43 H 6.629441 5.160919 4.660294 5.261510 5.932034 44 H 11.106860 6.907167 4.771393 5.186528 7.116390 45 H 4.584847 6.835925 5.985220 7.040304 6.638615 46 H 4.601286 5.572666 4.241989 5.787974 3.924570 47 H 2.673354 8.952503 7.710900 9.048731 8.151734 48 H 2.675251 8.047993 6.473114 8.134736 6.157031 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968872 4.807084 0.000000 39 H 3.112125 4.660649 2.414698 0.000000 40 H 5.009902 6.209473 6.026406 4.947787 0.000000 41 H 4.499228 6.267754 4.753824 2.497872 4.296041 42 H 6.248830 7.041083 4.525609 5.267633 4.288074 43 H 6.833545 5.631241 6.633602 8.310237 9.343354 44 H 7.179929 8.307802 3.719953 4.594425 6.798940 45 H 7.953397 6.666569 7.480537 9.285835 11.195873 46 H 5.599724 5.074357 4.191379 5.927650 9.422299 47 H 9.703209 8.499279 8.807763 10.712413 13.282483 48 H 7.902924 7.329356 6.275553 7.992196 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055987 0.000000 43 H 10.455580 7.578007 0.000000 44 H 5.572019 4.163240 9.349213 0.000000 45 H 11.632937 9.331744 2.300099 10.314417 0.000000 46 H 8.414619 7.799142 4.763057 7.314017 4.292613 47 H 13.168801 11.199421 4.723372 11.467296 2.457634 48 H 10.448749 9.981458 6.318043 8.882947 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523994074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102252412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3414 3124. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 2215 2149. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000089 -0.000001850 -0.000001317 2 9 0.000000044 -0.000001230 -0.000000282 3 9 -0.000000603 0.000000874 -0.000000450 4 8 -0.000000153 0.000000877 0.000000189 5 7 -0.000000663 -0.000000024 0.000001454 6 7 -0.000000587 -0.000000531 -0.000000402 7 7 -0.000000041 0.000000369 0.000002358 8 7 0.000000019 -0.000000414 0.000002683 9 7 -0.000000461 0.000000974 0.000000536 10 6 -0.000000179 0.000000122 0.000000129 11 6 0.000000301 -0.000000055 -0.000000924 12 6 0.000000289 -0.000000929 0.000000413 13 6 -0.000000226 0.000000226 -0.000000019 14 6 -0.000000113 0.000000714 -0.000001395 15 6 0.000000166 -0.000000371 -0.000001232 16 6 0.000000673 -0.000000218 -0.000000696 17 6 0.000000200 0.000001236 0.000000310 18 6 0.000000377 -0.000000554 -0.000000544 19 6 -0.000000663 -0.000000167 -0.000000662 20 6 -0.000000162 0.000001295 -0.000000181 21 6 0.000000493 -0.000001257 0.000001814 22 6 0.000000023 -0.000001547 -0.000000857 23 6 0.000000664 0.000000663 0.000000232 24 6 0.000000104 -0.000000424 -0.000000562 25 6 0.000000231 0.000000005 0.000002240 26 6 -0.000000045 -0.000000733 -0.000000783 27 6 -0.000000068 0.000000521 0.000000072 28 6 -0.000000126 -0.000000301 -0.000000802 29 6 0.000000139 0.000000842 0.000000212 30 6 -0.000000233 0.000000251 0.000000214 31 6 0.000000678 0.000001082 -0.000000081 32 1 0.000000118 -0.000000872 -0.000001116 33 1 0.000000059 -0.000000761 0.000000823 34 1 0.000000015 -0.000001228 0.000000331 35 1 -0.000000100 0.000001019 -0.000001344 36 1 -0.000000087 0.000000821 -0.000001714 37 1 0.000000034 0.000000275 -0.000002382 38 1 -0.000000004 0.000000914 0.000000849 39 1 -0.000000129 0.000001709 0.000000215 40 1 0.000000176 -0.000000688 -0.000000442 41 1 -0.000000117 0.000002043 0.000000117 42 1 -0.000000053 -0.000001461 0.000001639 43 1 0.000000195 -0.000002160 -0.000000888 44 1 -0.000000183 0.000000878 0.000003138 45 1 0.000000081 -0.000001502 -0.000000751 46 1 -0.000000127 0.000000836 -0.000000099 47 1 0.000000043 -0.000000783 -0.000000453 48 1 -0.000000089 0.000001512 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000114 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 21 DE= -3.68D-11 DEPred=-2.81D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.19D-05 DXMaxT set to 1.02D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00192 0.00307 0.00319 0.00546 0.00562 Eigenvalues --- 0.00737 0.00970 0.01220 0.01418 0.01502 Eigenvalues --- 0.01707 0.01810 0.01940 0.02084 0.02100 Eigenvalues --- 0.02151 0.02161 0.02163 0.02186 0.02193 Eigenvalues --- 0.02208 0.02212 0.02218 0.02223 0.02247 Eigenvalues --- 0.02269 0.02277 0.02287 0.02310 0.02474 Eigenvalues --- 0.02500 0.02559 0.02687 0.02906 0.03891 Eigenvalues --- 0.04797 0.05035 0.05122 0.05572 0.05629 Eigenvalues --- 0.05676 0.05716 0.06199 0.06373 0.06706 Eigenvalues --- 0.08012 0.08126 0.08281 0.09316 0.12591 Eigenvalues --- 0.13890 0.15076 0.15782 0.15921 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16044 0.16100 0.16229 0.16276 0.17219 Eigenvalues --- 0.17615 0.19247 0.19861 0.21712 0.22046 Eigenvalues --- 0.22621 0.22848 0.23426 0.23993 0.24077 Eigenvalues --- 0.24325 0.24736 0.24879 0.25009 0.25015 Eigenvalues --- 0.25115 0.25363 0.25909 0.26659 0.27261 Eigenvalues --- 0.28236 0.28426 0.29554 0.30390 0.31423 Eigenvalues --- 0.31716 0.32502 0.33180 0.34443 0.34514 Eigenvalues --- 0.34574 0.34673 0.34810 0.34938 0.35103 Eigenvalues --- 0.35456 0.35491 0.35501 0.35593 0.35637 Eigenvalues --- 0.35707 0.35770 0.36002 0.36082 0.36302 Eigenvalues --- 0.37287 0.40592 0.40771 0.42014 0.42705 Eigenvalues --- 0.42976 0.43451 0.45025 0.45740 0.46521 Eigenvalues --- 0.46755 0.47035 0.47594 0.47767 0.47864 Eigenvalues --- 0.48320 0.49231 0.49909 0.50445 0.51905 Eigenvalues --- 0.53035 0.53494 0.54918 0.56557 0.61756 Eigenvalues --- 0.64090 0.65448 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.34727187D-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= 1.92488313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 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0.00000 0.00000 0.00000 3.13282 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.324222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717593 2.594859 2 9 0 -3.548886 -0.960075 1.777135 3 9 0 -6.994213 -0.946761 -1.385147 4 8 0 -0.814729 0.224346 -1.276496 5 7 0 -2.100905 2.015143 0.698682 6 7 0 1.550646 -1.061467 0.252426 7 7 0 -1.835325 2.723437 -0.423083 8 7 0 -3.641128 3.568922 0.632097 9 7 0 8.615214 1.015983 -1.665460 10 6 0 -1.510279 -0.227861 -0.142806 11 6 0 -0.881164 -1.590430 0.278627 12 6 0 -1.349934 0.812070 0.993778 13 6 0 -2.997592 -0.431972 -0.467436 14 6 0 -0.814167 -2.562907 -0.903309 15 6 0 0.483997 -1.421568 0.894133 16 6 0 -3.942758 -0.784155 0.493854 17 6 0 -3.470348 -0.264259 -1.768850 18 6 0 2.651110 -0.991321 1.079923 19 6 0 -5.287146 -0.962666 0.219535 20 6 0 -4.810676 -0.433976 -2.097308 21 6 0 -3.184578 2.525692 1.303089 22 6 0 2.406352 -1.310036 2.386943 23 6 0 -5.698074 -0.780101 -1.091680 24 6 0 3.944756 -0.575512 0.504431 25 6 0 -2.785583 3.642719 -0.415817 26 6 0 5.143224 -0.716435 1.214026 27 6 0 3.977293 -0.024182 -0.781811 28 6 0 6.345926 -0.306939 0.661225 29 6 0 5.175279 0.386722 -1.344871 30 6 0 6.365644 0.248573 -0.623077 31 6 0 7.609873 0.672933 -1.200424 32 1 0 -1.538168 -2.008882 1.046676 33 1 0 -0.293306 1.071680 1.084152 34 1 0 -1.708878 0.423931 1.946053 35 1 0 -0.148183 -2.172034 -1.673132 36 1 0 -1.807142 -2.710087 -1.334777 37 1 0 -0.434972 -3.531398 -0.568762 38 1 0 -0.996053 1.174864 -1.371506 39 1 0 -2.754124 -0.000322 -2.537215 40 1 0 -5.985246 -1.232254 1.001541 41 1 0 -5.166311 -0.301434 -3.111717 42 1 0 -3.592568 2.113065 2.214431 43 1 0 3.089855 -1.315487 3.222836 44 1 0 -2.856089 4.391362 -1.191377 45 1 0 5.145750 -1.161521 2.203059 46 1 0 3.049103 0.077964 -1.331665 47 1 0 7.270688 -0.420494 1.215398 48 1 0 5.193871 0.815539 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605620 4.266512 6.290414 0.000000 5 N 5.066091 3.480177 6.087666 2.960157 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795674 7 N 5.960085 4.620120 6.403908 2.831145 1.352985 8 N 7.148094 4.672412 5.975269 4.776761 2.188824 9 N 9.352008 12.795374 15.734839 9.471105 11.019197 10 C 3.850968 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124038 6.368031 2.390864 3.829409 12 C 3.657713 2.930791 6.372649 2.405412 1.448594 13 C 5.008642 2.370847 4.132818 2.418722 2.855214 14 C 3.924690 4.151210 6.406018 2.812126 5.018029 15 C 1.746906 4.154133 7.832253 3.017840 4.304754 16 C 5.227045 1.353843 3.587264 3.733065 3.357149 17 C 6.243277 3.614462 3.609800 2.744715 3.627638 18 C 2.535912 6.239153 9.955441 4.363783 5.636117 19 C 6.532829 2.334024 2.342933 4.863087 4.387375 20 C 7.389344 4.108552 2.353286 4.132156 4.599849 21 C 5.930194 3.536667 5.813593 4.191257 1.341758 22 C 1.716892 5.996599 10.135642 5.113754 5.849992 23 C 7.487792 3.589080 1.339356 4.989000 4.894733 24 C 3.983822 7.610673 11.107177 5.144335 6.580216 25 C 7.092840 5.155325 6.302022 4.038601 2.088036 26 C 4.711249 8.713738 12.414754 6.525717 7.759156 27 C 4.967393 8.004216 11.026745 4.823894 6.579908 28 C 6.084898 9.978935 13.511340 7.437204 8.760275 29 C 6.286417 9.363324 12.242398 5.992599 7.731152 30 C 6.763064 10.272280 13.434855 7.210083 8.749301 31 C 8.194843 11.664068 14.694790 8.436880 9.985356 32 H 2.779299 2.382552 6.067148 3.302696 4.078057 33 H 3.339760 3.899622 7.421165 2.561741 2.075120 34 H 3.325771 2.308600 6.396128 3.350247 2.059509 35 H 4.385404 4.993793 6.960772 2.518779 5.193369 36 H 4.793116 3.972432 5.478828 3.098255 5.152578 37 H 3.834867 4.670267 7.097216 3.840666 5.928395 38 H 5.210801 4.581360 6.362342 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324035 3.867793 40 H 6.939637 2.571279 2.606876 5.834842 5.072023 41 H 8.342154 5.191410 2.595903 4.751920 5.411320 42 H 5.804307 3.104404 5.821571 4.844607 2.128883 43 H 2.454331 6.803621 11.093146 6.153118 6.663966 44 H 8.041761 6.158726 6.757009 4.640949 3.128744 45 H 4.446545 8.707393 12.660965 7.039549 8.054089 46 H 4.890848 7.367199 10.095599 3.866998 5.864943 47 H 6.788565 10.847575 14.509555 8.485242 9.696704 48 H 7.106891 9.825618 12.351826 6.130636 7.993052 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967006 2.255920 0.000000 9 N 7.609351 10.661739 12.728480 0.000000 10 C 3.196930 2.982343 4.422280 10.314613 0.000000 11 C 2.488812 4.473507 5.861847 10.037633 1.558840 12 C 3.531728 2.428255 3.602863 10.315877 1.548867 13 C 4.647680 3.362950 4.198841 11.763890 1.535951 14 C 3.030245 5.405443 6.924487 10.114473 2.552523 15 C 1.295839 4.929035 6.479994 8.866220 2.545057 16 C 5.505694 4.193476 4.365704 12.868792 2.575219 17 C 5.470967 3.662064 4.526255 12.153622 2.547002 18 C 1.378657 6.015526 7.783870 6.865635 4.403986 19 C 6.838584 5.090715 4.838892 14.168411 3.864706 20 C 6.810390 4.650269 4.984044 13.510863 3.841248 21 C 6.032739 2.199831 1.321740 12.260775 3.532131 22 C 2.313046 6.492840 7.965911 7.770606 4.786515 23 C 7.377650 5.257626 5.110424 14.436944 4.329314 24 C 2.455896 6.719575 8.645131 5.390220 5.504288 25 C 6.432634 1.322165 1.354817 11.766033 4.084400 26 C 3.735016 7.950660 9.791209 4.831917 6.807995 27 C 2.834470 6.439303 8.541070 4.834573 5.528404 28 C 4.871462 8.791574 10.712814 3.509025 7.897637 29 C 4.217413 7.447046 9.579344 3.511681 6.820509 30 C 5.066253 8.568596 10.617705 2.595390 7.904923 31 C 6.467855 9.696422 11.761374 1.159592 9.225353 32 H 3.327041 4.964205 5.975468 10.936026 2.141887 33 H 2.939769 2.716225 4.201010 9.323369 2.162234 34 H 3.962230 3.304016 3.918041 10.953558 2.197181 35 H 2.797705 5.326792 7.104458 9.325269 2.824360 36 H 4.063484 5.509552 6.830670 11.073322 2.769543 37 H 3.273772 6.411331 7.882642 10.187605 3.500154 38 H 3.758191 2.000490 4.091743 9.617074 1.934365 39 H 5.238241 3.568278 4.854979 11.447912 2.707789 40 H 7.574959 5.907528 5.355620 15.011359 4.726909 41 H 7.550670 5.241571 5.596604 13.919687 4.710246 42 H 6.354507 3.227528 2.150735 12.856403 3.920769 43 H 3.355150 7.339144 8.710656 7.736976 5.802733 44 H 7.158017 2.101002 2.148895 11.966985 4.924219 45 H 4.091425 8.409811 10.102190 5.634195 7.118814 46 H 2.460289 5.628649 7.797586 5.654458 4.721745 47 H 5.835842 9.771816 11.632859 3.488633 8.887474 48 H 4.849643 7.531654 9.719780 3.493040 7.131884 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393360 3.860583 4.490287 17 C 3.557354 3.645100 1.394742 3.617768 4.905884 18 C 3.671235 4.389532 5.883453 4.290832 2.217207 19 C 4.450871 4.387571 2.448596 4.881505 5.828530 20 C 4.735347 4.804600 2.437983 4.682955 6.160976 21 C 4.826769 2.529445 3.452173 6.031657 5.404309 22 C 3.915530 4.533644 6.174227 4.771497 2.436466 23 C 5.073164 5.078431 2.793471 5.202540 6.524794 24 C 4.936654 5.495324 7.011514 5.345917 3.583927 25 C 5.612032 3.472840 4.080528 6.529465 6.168722 26 C 6.158904 6.674274 8.317519 6.586583 4.723128 27 C 5.213661 5.677269 6.993864 5.423834 4.118809 28 C 7.350140 7.783895 9.412270 7.668383 5.971503 29 C 6.574601 6.944681 8.260506 6.690945 5.503742 30 C 7.530685 7.903283 9.389225 7.715739 6.299608 31 C 8.911123 9.225617 10.690013 9.029030 7.717008 32 H 1.093918 2.827720 2.628516 2.152572 2.111246 33 H 2.842759 1.091800 3.461438 4.175108 2.618511 34 H 2.742821 1.089183 2.866754 4.223810 3.053048 35 H 2.164460 4.178695 3.549739 1.090386 2.748399 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721290 3.771369 3.750350 39 H 3.737029 3.885826 2.128281 3.605541 4.927425 40 H 5.167451 5.066107 3.424095 5.669140 6.472904 41 H 5.614127 5.714868 3.422368 5.378892 7.016233 42 H 4.981458 2.865657 3.744813 6.269333 5.554746 43 H 4.951056 5.404343 7.173264 5.815713 3.496370 44 H 6.468622 4.455865 4.879412 7.253571 7.021089 45 H 6.341222 6.895747 8.601035 6.865422 4.849005 46 H 4.563286 5.029724 6.129392 4.699207 3.712485 47 H 8.288485 8.711111 10.405269 8.628078 6.867644 48 H 7.039466 7.344263 8.494961 7.041000 6.135945 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383653 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423696 0.000000 21 C 3.490671 4.159603 6.817217 4.214680 4.792341 22 C 6.646166 7.273230 1.367401 8.000514 8.541749 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761988 1.475672 9.244407 9.134915 25 C 4.665165 4.190951 7.298575 5.279305 4.852613 26 C 9.114730 9.126645 2.510812 10.480566 10.494039 27 C 8.058044 7.516598 2.481970 9.365536 8.895328 28 C 10.301104 10.112681 3.780919 11.659906 11.493277 29 C 9.374990 8.680461 3.761656 10.664452 10.047836 30 C 10.420038 9.915772 4.270282 11.745833 11.293775 31 C 11.766773 11.134304 5.706054 13.077636 12.501987 32 H 2.754563 3.834608 4.311217 3.979141 4.803569 33 H 4.136553 4.474142 3.595216 5.461187 5.726720 34 H 2.925503 4.168559 4.665042 4.208030 5.167778 35 H 4.584848 3.832173 4.099932 5.608360 4.993958 36 H 3.407926 2.989440 5.353592 4.192826 3.844912 37 H 4.580508 4.618216 4.323662 5.546475 5.574698 38 H 4.000049 2.889826 4.899353 5.051131 4.203154 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151813 3.864815 8.640072 1.082384 3.408772 41 H 3.838000 2.163554 8.897071 3.398392 1.083083 42 H 3.387758 4.640381 7.064548 4.038729 5.153863 43 H 7.562228 8.310131 2.211257 8.906090 9.565531 44 H 5.550390 4.731342 8.028781 6.047010 5.284412 45 H 9.255526 9.529863 2.741100 10.621639 10.869816 46 H 7.277492 6.543049 2.667870 8.542961 7.913559 47 H 11.242519 11.148991 4.656683 12.608921 12.527313 48 H 9.698972 8.749933 4.629153 10.934671 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793835 8.835347 0.000000 24 C 7.815544 2.539698 9.776175 0.000000 25 C 2.088440 7.703339 5.338607 7.996111 0.000000 26 C 8.937092 3.036210 11.083956 1.399896 9.193725 27 C 7.882960 3.763281 9.709796 1.399801 7.701727 28 C 9.963247 4.416396 12.180085 2.421225 10.007210 29 C 9.026300 4.946956 10.938710 2.420743 8.651010 30 C 10.005105 5.212051 12.116560 2.794832 9.762588 31 C 11.234788 6.624047 13.387478 4.230630 10.839775 32 H 4.831022 4.224209 4.836040 5.693069 5.969549 33 H 3.243692 3.828576 6.113497 4.583721 3.882214 34 H 2.647356 4.487331 5.156665 5.919522 4.135011 35 H 6.336104 4.873694 5.751247 4.903348 6.507539 36 H 6.022379 5.793520 4.350091 6.404954 6.493071 37 H 6.910318 4.663021 5.961821 5.391755 7.550941 38 H 3.710503 5.645974 5.099921 5.567275 3.194693 39 H 4.616706 7.252116 3.371122 7.379530 4.215811 40 H 4.696470 8.505545 2.160668 9.964104 6.001009 41 H 5.604500 9.412638 2.142998 9.806284 5.337797 42 H 1.080399 6.909010 4.871749 8.183141 3.147900 43 H 7.603197 1.079780 9.804559 2.944171 8.505550 44 H 3.132249 8.544214 5.901767 8.590524 1.080246 45 H 9.154226 2.749577 11.339722 2.161279 9.635625 46 H 7.196672 4.020911 8.792438 2.144872 6.898537 47 H 10.862794 5.081886 13.177280 3.404604 10.968097 48 H 9.295058 5.885252 11.078802 3.404179 8.681513 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807307 6.140253 8.074907 7.518563 8.387754 33 H 5.724516 4.787562 6.794031 6.022851 6.923420 34 H 6.984812 6.322546 8.189311 7.630411 8.475204 35 H 6.201084 4.735744 7.148514 5.915593 7.027937 36 H 7.666723 6.401527 8.731075 7.638359 8.720930 37 H 6.497586 5.640393 7.608586 6.886866 7.780714 38 H 6.924789 5.149720 7.760952 6.221512 7.457395 39 H 8.772271 6.956579 9.650645 8.027884 9.321805 40 H 11.142445 10.192741 12.370522 11.518856 12.544987 41 H 11.187975 9.439853 12.114732 10.513981 11.810242 42 H 9.236933 8.417130 10.346135 9.618941 10.521110 43 H 2.934367 4.300258 4.263921 5.301929 5.288490 44 H 9.791045 8.146157 10.496820 8.975721 10.125513 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236415 3.322792 0.000000 34 H 9.838772 2.599345 1.779409 0.000000 35 H 8.276758 3.058763 4.259737 4.719460 0.000000 36 H 10.007150 2.497070 4.737582 4.538234 1.776550 37 H 9.099172 2.478858 4.892905 4.857134 1.774753 38 H 8.622248 4.034567 2.556316 3.475372 3.465774 39 H 10.471519 4.284523 4.507673 4.623010 3.500558 40 H 13.903440 4.514608 6.141100 4.682133 6.489096 41 H 12.955050 5.776766 6.575480 6.169362 5.545294 42 H 11.799572 4.751279 3.639662 2.544305 6.733425 43 H 6.629450 5.160917 4.660292 5.261520 5.932037 44 H 11.106896 6.907164 4.771391 5.186527 7.116391 45 H 4.584847 6.835935 5.985188 7.040286 6.638653 46 H 4.601286 5.572656 4.242092 5.788049 3.924504 47 H 2.673354 8.952507 7.710890 9.048730 8.151757 48 H 2.675252 8.047984 6.473202 8.134805 6.156980 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807089 0.000000 39 H 3.112147 4.660662 2.414696 0.000000 40 H 5.009883 6.209465 6.026410 4.947787 0.000000 41 H 4.499238 6.267763 4.753824 2.497872 4.296041 42 H 6.248794 7.041061 4.525600 5.267593 4.288026 43 H 6.833545 5.631242 6.633586 8.310231 9.343369 44 H 7.179933 8.307802 3.719952 4.594406 6.798939 45 H 7.953430 6.666616 7.480504 9.285827 11.195880 46 H 5.599675 5.074278 4.191427 5.927641 9.422314 47 H 9.703228 8.499303 8.807738 10.712400 13.282488 48 H 7.902881 7.329288 6.275591 7.992183 11.846297 41 42 43 44 45 41 H 0.000000 42 H 6.055933 0.000000 43 H 10.455580 7.578036 0.000000 44 H 5.571999 4.163240 9.349206 0.000000 45 H 11.632936 9.331733 2.300077 10.314365 0.000000 46 H 8.414604 7.799245 4.763072 7.314122 4.292613 47 H 13.168791 11.199434 4.723366 11.467263 2.457632 48 H 10.448728 9.981565 6.318058 8.883053 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524358449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102616254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1617 1426. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3437 2641. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000066 -0.000001681 -0.000001020 2 9 0.000000045 -0.000001258 -0.000000282 3 9 -0.000000309 0.000000852 -0.000000374 4 8 0.000000170 0.000000734 0.000000272 5 7 -0.000000126 -0.000000242 0.000001462 6 7 0.000000071 -0.000000076 -0.000000530 7 7 -0.000000313 0.000000158 0.000001809 8 7 0.000000093 -0.000000588 0.000002447 9 7 -0.000000182 0.000001054 0.000000408 10 6 -0.000000055 0.000000063 -0.000000029 11 6 0.000000104 -0.000000184 -0.000001156 12 6 0.000000192 -0.000000833 0.000000642 13 6 -0.000000108 0.000000249 0.000000126 14 6 -0.000000142 0.000000776 -0.000001457 15 6 0.000000013 -0.000000706 -0.000001005 16 6 0.000000243 -0.000000343 -0.000000386 17 6 -0.000000109 0.000001137 -0.000000107 18 6 0.000000379 -0.000000777 -0.000000559 19 6 -0.000000442 -0.000000170 -0.000000662 20 6 -0.000000185 0.000001338 -0.000000058 21 6 0.000000165 -0.000000915 0.000001974 22 6 0.000000071 -0.000001537 -0.000001174 23 6 0.000000465 0.000000758 0.000000051 24 6 -0.000000078 -0.000000399 -0.000000571 25 6 0.000000238 0.000000436 0.000002668 26 6 -0.000000168 -0.000000753 -0.000000767 27 6 0.000000009 0.000000468 0.000000119 28 6 -0.000000004 -0.000000429 -0.000000599 29 6 -0.000000106 0.000000887 0.000000191 30 6 -0.000000137 0.000000319 0.000000091 31 6 0.000000233 0.000000956 0.000000125 32 1 0.000000035 -0.000000847 -0.000001162 33 1 0.000000054 -0.000000659 0.000000810 34 1 0.000000035 -0.000001316 0.000000478 35 1 -0.000000040 0.000001083 -0.000001398 36 1 -0.000000100 0.000000863 -0.000001679 37 1 0.000000029 0.000000346 -0.000002311 38 1 -0.000000039 0.000000958 0.000000918 39 1 -0.000000187 0.000001620 0.000000152 40 1 0.000000151 -0.000000679 -0.000000459 41 1 -0.000000094 0.000002026 0.000000129 42 1 0.000000008 -0.000001496 0.000001657 43 1 0.000000108 -0.000002134 -0.000000949 44 1 -0.000000138 0.000000782 0.000003127 45 1 0.000000137 -0.000001541 -0.000000866 46 1 -0.000000035 0.000000947 -0.000000025 47 1 0.000000079 -0.000000862 -0.000000484 48 1 -0.000000099 0.000001616 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000098 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 22 DE= 4.96D-11 DEPred=-3.32D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.37D-04 DXMaxT set to 5.08D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00157 0.00323 0.00342 0.00451 0.00586 Eigenvalues --- 0.00704 0.01012 0.01224 0.01415 0.01511 Eigenvalues --- 0.01729 0.01812 0.01939 0.02090 0.02100 Eigenvalues --- 0.02152 0.02162 0.02172 0.02188 0.02194 Eigenvalues --- 0.02210 0.02212 0.02218 0.02224 0.02248 Eigenvalues --- 0.02273 0.02277 0.02287 0.02314 0.02450 Eigenvalues --- 0.02513 0.02570 0.02705 0.02900 0.03874 Eigenvalues --- 0.04865 0.05024 0.05114 0.05576 0.05630 Eigenvalues --- 0.05691 0.05765 0.06316 0.06408 0.06722 Eigenvalues --- 0.08082 0.08132 0.08220 0.09315 0.12562 Eigenvalues --- 0.14875 0.15110 0.15662 0.15933 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16035 0.16090 0.16194 0.16293 0.17195 Eigenvalues --- 0.17523 0.19136 0.19968 0.21973 0.22252 Eigenvalues --- 0.22783 0.23074 0.23466 0.23947 0.24090 Eigenvalues --- 0.24257 0.24732 0.24879 0.24987 0.25017 Eigenvalues --- 0.25112 0.25401 0.25913 0.26765 0.27137 Eigenvalues --- 0.28267 0.28874 0.29501 0.30709 0.31321 Eigenvalues --- 0.31811 0.32678 0.33149 0.34383 0.34513 Eigenvalues --- 0.34562 0.34675 0.34827 0.34946 0.35150 Eigenvalues --- 0.35479 0.35493 0.35522 0.35575 0.35643 Eigenvalues --- 0.35725 0.35764 0.35999 0.36109 0.36289 Eigenvalues --- 0.37050 0.40393 0.40785 0.42026 0.42754 Eigenvalues --- 0.43326 0.43496 0.45254 0.45803 0.46447 Eigenvalues --- 0.46730 0.47064 0.47400 0.47692 0.47823 Eigenvalues --- 0.48062 0.48898 0.49950 0.50367 0.51964 Eigenvalues --- 0.53049 0.53493 0.54832 0.56346 0.61354 Eigenvalues --- 0.64346 0.65210 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.62299331D-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: 0.40709 0.59291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 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D79 0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13672 0.00000 -0.00000 0.00000 0.00000 -3.13672 D81 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12286 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93299 0.00000 0.00003 0.00000 0.00004 -2.93295 D90 0.21044 0.00000 0.00003 0.00000 0.00004 0.21047 D91 0.22418 0.00000 0.00004 0.00000 0.00004 0.22422 D92 -2.91558 0.00000 0.00004 0.00000 0.00004 -2.91554 D93 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00000 -3.11734 D105 3.13161 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12259 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 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=-3.804200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717587 2.594862 2 9 0 -3.548886 -0.960072 1.777138 3 9 0 -6.994215 -0.946772 -1.385141 4 8 0 -0.814731 0.224339 -1.276499 5 7 0 -2.100905 2.015146 0.698670 6 7 0 1.550645 -1.061466 0.252427 7 7 0 -1.835326 2.723432 -0.423100 8 7 0 -3.641116 3.568937 0.632086 9 7 0 8.615214 1.015991 -1.665454 10 6 0 -1.510280 -0.227864 -0.142807 11 6 0 -0.881165 -1.590431 0.278630 12 6 0 -1.349936 0.812072 0.993772 13 6 0 -2.997593 -0.431977 -0.467435 14 6 0 -0.814168 -2.562911 -0.903304 15 6 0 0.483997 -1.421567 0.894135 16 6 0 -3.942758 -0.784157 0.493857 17 6 0 -3.470351 -0.264270 -1.768849 18 6 0 2.651110 -0.991320 1.079924 19 6 0 -5.287147 -0.962670 0.219540 20 6 0 -4.810679 -0.433990 -2.097306 21 6 0 -3.184570 2.525706 1.303081 22 6 0 2.406352 -1.310031 2.386945 23 6 0 -5.698076 -0.780111 -1.091675 24 6 0 3.944756 -0.575511 0.504432 25 6 0 -2.785575 3.642722 -0.415832 26 6 0 5.143228 -0.716472 1.214011 27 6 0 3.977287 -0.024142 -0.781793 28 6 0 6.345930 -0.306975 0.661212 29 6 0 5.175274 0.386765 -1.344851 30 6 0 6.365643 0.248577 -0.623072 31 6 0 7.609873 0.672939 -1.200418 32 1 0 -1.538168 -2.008882 1.046681 33 1 0 -0.293308 1.071682 1.084147 34 1 0 -1.708882 0.423938 1.946048 35 1 0 -0.148187 -2.172039 -1.673128 36 1 0 -1.807144 -2.710093 -1.334769 37 1 0 -0.434971 -3.531400 -0.568755 38 1 0 -0.996053 1.174856 -1.371512 39 1 0 -2.754128 -0.000337 -2.537216 40 1 0 -5.985246 -1.232254 1.001548 41 1 0 -5.166315 -0.301452 -3.111715 42 1 0 -3.592559 2.113087 2.214427 43 1 0 3.089855 -1.315478 3.222838 44 1 0 -2.856080 4.391363 -1.191395 45 1 0 5.145757 -1.161592 2.203029 46 1 0 3.049094 0.078033 -1.331636 47 1 0 7.270696 -0.420561 1.215373 48 1 0 5.193862 0.815613 -2.340376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605620 4.266513 6.290415 0.000000 5 N 5.066093 3.480182 6.087668 2.960156 0.000000 6 N 2.560480 5.323556 8.701116 3.096113 4.795674 7 N 5.960087 4.620123 6.403910 2.831143 1.352985 8 N 7.148096 4.672427 5.975292 4.776765 2.188824 9 N 9.352007 12.795374 15.734844 9.471107 11.019192 10 C 3.850968 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124039 6.368031 2.390864 3.829410 12 C 3.657715 2.930792 6.372649 2.405412 1.448594 13 C 5.008641 2.370848 4.132818 2.418723 2.855216 14 C 3.924690 4.151210 6.406017 2.812123 5.018029 15 C 1.746906 4.154133 7.832253 3.017839 4.304755 16 C 5.227044 1.353844 3.587265 3.733066 3.357151 17 C 6.243277 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239153 9.955442 4.363784 5.636119 19 C 6.532828 2.334024 2.342933 4.863088 4.387378 20 C 7.389343 4.108552 2.353286 4.132157 4.599850 21 C 5.930196 3.536681 5.813608 4.191260 1.341758 22 C 1.716892 5.996598 10.135642 5.113755 5.849994 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610673 11.107178 5.144336 6.580216 25 C 7.092842 5.155335 6.302037 4.038604 2.088036 26 C 4.711249 8.713742 12.414756 6.525722 7.759174 27 C 4.967391 8.004210 11.026747 4.823891 6.579885 28 C 6.084898 9.978939 13.511343 7.437210 8.760289 29 C 6.286415 9.363319 12.242402 5.992596 7.731130 30 C 6.763062 10.272280 13.434859 7.210086 8.749298 31 C 8.194842 11.664068 14.694794 8.436883 9.985352 32 H 2.779298 2.382553 6.067149 3.302696 4.078061 33 H 3.339760 3.899622 7.421165 2.561743 2.075120 34 H 3.325776 2.308599 6.396125 3.350247 2.059509 35 H 4.385406 4.993792 6.960770 2.518774 5.193366 36 H 4.793116 3.972431 5.478827 3.098253 5.152577 37 H 3.834868 4.670268 7.097216 3.840663 5.928395 38 H 5.210801 4.581362 6.362345 0.972311 2.492476 39 H 6.448016 4.490700 4.494592 2.324037 3.867794 40 H 6.939635 2.571278 2.606877 5.834842 5.072026 41 H 8.342153 5.191410 2.595903 4.751921 5.411321 42 H 5.804310 3.104422 5.821589 4.844612 2.128883 43 H 2.454332 6.803620 11.093146 6.153118 6.663968 44 H 8.041763 6.158736 6.757025 4.640952 3.128744 45 H 4.446546 8.707400 12.660965 7.039556 8.054121 46 H 4.890846 7.367190 10.095601 3.866988 5.864899 47 H 6.788565 10.847581 14.509558 8.485249 9.696729 48 H 7.106889 9.825611 12.351830 6.130631 7.993016 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609352 10.661735 12.728466 0.000000 10 C 3.196931 2.982343 4.422286 10.314614 0.000000 11 C 2.488813 4.473506 5.861854 10.037634 1.558840 12 C 3.531729 2.428256 3.602863 10.315875 1.548867 13 C 4.647680 3.362950 4.198854 11.763892 1.535951 14 C 3.030246 5.405440 6.924494 10.114478 2.552522 15 C 1.295839 4.929034 6.479996 8.866221 2.545057 16 C 5.505694 4.193478 4.365721 12.868793 2.575219 17 C 5.470967 3.662064 4.526271 12.153627 2.547002 18 C 1.378657 6.015527 7.783868 6.865634 4.403987 19 C 6.838585 5.090717 4.838912 14.168414 3.864707 20 C 6.810390 4.650270 4.984063 13.510868 3.841248 21 C 6.032739 2.199830 1.321740 12.260765 3.532136 22 C 2.313046 6.492842 7.965910 7.770604 4.786516 23 C 7.377650 5.257627 5.110446 14.436948 4.329314 24 C 2.455896 6.719575 8.645125 5.390220 5.504289 25 C 6.432633 1.322165 1.354816 11.766022 4.084404 26 C 3.735012 7.950679 9.791224 4.831918 6.808000 27 C 2.834475 6.439278 8.541038 4.834573 5.528400 28 C 4.871460 8.791589 10.712825 3.509026 7.897642 29 C 4.217416 7.447022 9.579312 3.511681 6.820506 30 C 5.066253 8.568593 10.617695 2.595390 7.904924 31 C 6.467856 9.696418 11.761361 1.159592 9.225355 32 H 3.327041 4.964207 5.975478 10.936027 2.141888 33 H 2.939769 2.716227 4.201006 9.323367 2.162234 34 H 3.962233 3.304016 3.918041 10.953558 2.197181 35 H 2.797707 5.326786 7.104462 9.325277 2.824358 36 H 4.063486 5.509549 6.830680 11.073329 2.769542 37 H 3.273773 6.411328 7.882650 10.187609 3.500153 38 H 3.758190 2.000488 4.091746 9.617073 1.934366 39 H 5.238242 3.568277 4.854991 11.447919 2.707789 40 H 7.574959 5.907530 5.355641 15.011360 4.726909 41 H 7.550671 5.241571 5.596623 13.919694 4.710246 42 H 6.354508 3.227528 2.150735 12.856392 3.920777 43 H 3.355150 7.339146 8.710652 7.736972 5.802733 44 H 7.158016 2.101002 2.148895 11.966974 4.924223 45 H 4.091418 8.409844 10.102222 5.634196 7.118822 46 H 2.460298 5.628600 7.797533 5.654457 4.721735 47 H 5.835838 9.771843 11.632882 3.488634 8.887481 48 H 4.849648 7.531614 9.719730 3.493039 7.131877 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860583 4.490287 17 C 3.557353 3.645100 1.394742 3.617765 4.905883 18 C 3.671235 4.389534 5.883454 4.290833 2.217207 19 C 4.450871 4.387570 2.448597 4.881505 5.828531 20 C 4.735347 4.804600 2.437983 4.682953 6.160976 21 C 4.826775 2.529446 3.452184 6.031663 5.404312 22 C 3.915530 4.533646 6.174227 4.771498 2.436466 23 C 5.073163 5.078431 2.793471 5.202539 6.524794 24 C 4.936654 5.495325 7.011515 5.345918 3.583926 25 C 5.612036 3.472841 4.080538 6.529468 6.168723 26 C 6.158900 6.674289 8.317522 6.586572 4.723125 27 C 5.213666 5.677252 6.993863 5.423851 4.118812 28 C 7.350138 7.783907 9.412274 7.668375 5.971501 29 C 6.574605 6.944667 8.260505 6.690962 5.503744 30 C 7.530687 7.903283 9.389227 7.715743 6.299608 31 C 8.911125 9.225617 10.690016 9.029035 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842759 1.091800 3.461438 4.175108 2.618511 34 H 2.742823 1.089183 2.866752 4.223811 3.053052 35 H 2.164460 4.178694 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222263 2.418970 2.721292 3.771367 3.750349 39 H 3.737028 3.885826 2.128282 3.605537 4.927425 40 H 5.167451 5.066106 3.424095 5.669140 6.472904 41 H 5.614127 5.714867 3.422368 5.378890 7.016232 42 H 4.981467 2.865658 3.744825 6.269342 5.554751 43 H 4.951056 5.404345 7.173264 5.815714 3.496371 44 H 6.468626 4.455866 4.879421 7.253573 7.021090 45 H 6.341214 6.895772 8.601039 6.865400 4.849000 46 H 4.563295 5.029692 6.129387 4.699240 3.712490 47 H 8.288481 8.711130 10.405275 8.628064 6.867641 48 H 7.039474 7.344239 8.494959 7.041025 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490686 4.159615 6.817216 4.214695 4.792355 22 C 6.646166 7.273230 1.367401 8.000514 8.541749 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890280 7.761990 1.475672 9.244408 9.134917 25 C 4.665176 4.190962 7.298574 5.279318 4.852626 26 C 9.114733 9.126648 2.510811 10.480568 10.494041 27 C 8.058042 7.516599 2.481970 9.365535 8.895331 28 C 10.301108 10.112685 3.780918 11.659910 11.493280 29 C 9.374989 8.680464 3.761656 10.664452 10.047840 30 C 10.420039 9.915776 4.270281 11.745835 11.293779 31 C 11.766775 11.134309 5.706054 13.077638 12.501993 32 H 2.754564 3.834607 4.311216 3.979142 4.803568 33 H 4.136553 4.474143 3.595218 5.461187 5.726721 34 H 2.925501 4.168557 4.665046 4.208027 5.167775 35 H 4.584847 3.832170 4.099934 5.608358 4.993954 36 H 3.407925 2.989437 5.353593 4.192826 3.844910 37 H 4.580509 4.618214 4.323662 5.546476 5.574696 38 H 4.000051 2.889829 4.899353 5.051134 4.203158 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387775 4.640394 7.064548 4.038747 5.153878 43 H 7.562228 8.310131 2.211256 8.906090 9.565531 44 H 5.550401 4.731353 8.028780 6.047023 5.284426 45 H 9.255530 9.529865 2.741099 10.621642 10.869816 46 H 7.277486 6.543050 2.667870 8.542958 7.913562 47 H 11.242524 11.148996 4.656682 12.608925 12.527316 48 H 9.698968 8.749936 4.629152 10.934670 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793849 8.835347 0.000000 24 C 7.815541 2.539697 9.776176 0.000000 25 C 2.088441 7.703339 5.338621 7.996108 0.000000 26 C 8.937107 3.036211 11.083957 1.399896 9.193742 27 C 7.882933 3.763277 9.709798 1.399801 7.701697 28 C 9.963258 4.416396 12.180088 2.421225 10.007223 29 C 9.026273 4.946953 10.938712 2.420743 8.650979 30 C 10.005097 5.212049 12.116563 2.794832 9.762580 31 C 11.234779 6.624045 13.387482 4.230630 10.839766 32 H 4.831032 4.224208 4.836040 5.693069 5.969556 33 H 3.243688 3.828577 6.113497 4.583721 3.882213 34 H 2.647356 4.487336 5.156662 5.919525 4.135012 35 H 6.336108 4.873696 5.751245 4.903351 6.507539 36 H 6.022388 5.793520 4.350089 6.404956 6.493076 37 H 6.910326 4.663020 5.961821 5.391755 7.550944 38 H 3.710505 5.645974 5.099924 5.567275 3.194695 39 H 4.616715 7.252118 3.371122 7.379532 4.215820 40 H 4.696485 8.505544 2.160668 9.964104 6.001021 41 H 5.604512 9.412639 2.142998 9.806286 5.337810 42 H 1.080399 6.909010 4.871766 8.183138 3.147900 43 H 7.603195 1.079780 9.804558 2.944169 8.505548 44 H 3.132250 8.544214 5.901781 8.590520 1.080246 45 H 9.154257 2.749582 11.339723 2.161279 9.635658 46 H 7.196625 4.020906 8.792439 2.144872 6.898483 47 H 10.862816 5.081888 13.177283 3.404603 10.968121 48 H 9.295016 5.885248 11.078804 3.404178 8.681465 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807303 6.140257 8.074904 7.518566 8.387755 33 H 5.724534 4.787541 6.794045 6.022834 6.923419 34 H 6.984828 6.322533 8.189324 7.630399 8.475205 35 H 6.201074 4.735766 7.148508 5.915613 7.027943 36 H 7.666713 6.401544 8.731068 7.638376 8.720935 37 H 6.497568 5.640414 7.608572 6.886885 7.780716 38 H 6.924798 5.149707 7.760960 6.221501 7.457394 39 H 8.772274 6.956582 9.650649 8.027889 9.321810 40 H 11.142446 10.192738 12.370524 11.518854 12.544988 41 H 11.187977 9.439857 12.114735 10.513986 11.810248 42 H 9.236948 8.417105 10.346146 9.618915 10.521102 43 H 2.934371 4.300251 4.263922 5.301922 5.288486 44 H 9.791062 8.146126 10.496834 8.975689 10.125505 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236413 3.322793 0.000000 34 H 9.838772 2.599349 1.779409 0.000000 35 H 8.276766 3.058763 4.259737 4.719460 0.000000 36 H 10.007156 2.497068 4.737582 4.538234 1.776550 37 H 9.099175 2.478858 4.892905 4.857137 1.774753 38 H 8.622248 4.034567 2.556317 3.475372 3.465770 39 H 10.471526 4.284522 4.507675 4.623008 3.500553 40 H 13.903441 4.514609 6.141099 4.682130 6.489095 41 H 12.955056 5.776766 6.575481 6.169359 5.545290 42 H 11.799562 4.751292 3.639658 2.544305 6.733431 43 H 6.629446 5.160917 4.660292 5.261524 5.932040 44 H 11.106886 6.907171 4.771391 5.186528 7.116390 45 H 4.584847 6.835926 5.985219 7.040314 6.638633 46 H 4.601286 5.572664 4.242052 5.788022 3.924545 47 H 2.673355 8.952502 7.710912 9.048751 8.151744 48 H 2.675252 8.047990 6.473173 8.134784 6.157010 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807087 0.000000 39 H 3.112143 4.660658 2.414699 0.000000 40 H 5.009882 6.209466 6.026412 4.947787 0.000000 41 H 4.499235 6.267760 4.753828 2.497872 4.296041 42 H 6.248805 7.041072 4.525603 5.267603 4.288045 43 H 6.833545 5.631242 6.633586 8.310232 9.343367 44 H 7.179937 8.307805 3.719954 4.594416 6.798952 45 H 7.953409 6.666582 7.480519 9.285829 11.195882 46 H 5.599707 5.074319 4.191400 5.927644 9.422309 47 H 9.703214 8.499279 8.807751 10.712405 13.282491 48 H 7.902907 7.329320 6.275572 7.992188 11.846294 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455580 7.578034 0.000000 44 H 5.572013 4.163240 9.349204 0.000000 45 H 11.632935 9.331763 2.300092 10.314398 0.000000 46 H 8.414609 7.799203 4.763063 7.314066 4.292613 47 H 13.168793 11.199455 4.723370 11.467290 2.457633 48 H 10.448735 9.981526 6.318049 8.883001 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519214336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097472516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1296 818. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2044 94. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000105 -0.000001733 -0.000000994 2 9 0.000000082 -0.000001219 -0.000000363 3 9 -0.000000045 0.000000888 -0.000000288 4 8 0.000000067 0.000000799 0.000000279 5 7 0.000000080 -0.000000618 0.000001725 6 7 -0.000000148 -0.000000189 -0.000000645 7 7 0.000000242 0.000000391 0.000001582 8 7 0.000000239 -0.000000832 0.000002516 9 7 -0.000000096 0.000001101 0.000000403 10 6 -0.000000038 0.000000083 -0.000000114 11 6 -0.000000012 -0.000000216 -0.000001009 12 6 0.000000146 -0.000000906 0.000000669 13 6 -0.000000007 0.000000304 0.000000018 14 6 -0.000000048 0.000000627 -0.000001589 15 6 0.000000285 -0.000000553 -0.000001073 16 6 0.000000011 -0.000000358 -0.000000322 17 6 -0.000000117 0.000001142 -0.000000065 18 6 -0.000000073 -0.000000736 -0.000000744 19 6 -0.000000063 -0.000000180 -0.000000417 20 6 -0.000000081 0.000001372 -0.000000035 21 6 -0.000000362 -0.000000398 0.000001807 22 6 0.000000099 -0.000001659 -0.000000832 23 6 -0.000000023 0.000000695 -0.000000159 24 6 0.000000087 -0.000000346 -0.000000438 25 6 -0.000000332 0.000000378 0.000002902 26 6 0.000000161 -0.000000769 -0.000000582 27 6 -0.000000022 0.000000549 -0.000000258 28 6 -0.000000011 -0.000000353 -0.000000510 29 6 0.000000092 0.000000833 0.000000161 30 6 0.000000022 0.000000430 -0.000000043 31 6 -0.000000185 0.000000765 0.000000256 32 1 0.000000014 -0.000000729 -0.000001175 33 1 0.000000097 -0.000000695 0.000000773 34 1 0.000000053 -0.000001295 0.000000461 35 1 -0.000000058 0.000001091 -0.000001368 36 1 -0.000000051 0.000000859 -0.000001664 37 1 -0.000000005 0.000000369 -0.000002275 38 1 -0.000000114 0.000000916 0.000000894 39 1 -0.000000103 0.000001676 0.000000163 40 1 0.000000079 -0.000000692 -0.000000497 41 1 -0.000000126 0.000002040 0.000000075 42 1 0.000000126 -0.000001524 0.000001574 43 1 0.000000152 -0.000002148 -0.000000933 44 1 -0.000000027 0.000000699 0.000003130 45 1 0.000000074 -0.000001426 -0.000000878 46 1 -0.000000067 0.000000831 -0.000000025 47 1 0.000000016 -0.000000766 -0.000000476 48 1 -0.000000115 0.000001503 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000077 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 23 DE= -2.27D-11 DEPred=-3.80D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 8.09D-05 DXMaxT set to 5.08D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00165 0.00268 0.00327 0.00546 0.00575 Eigenvalues --- 0.00839 0.00990 0.01288 0.01463 0.01511 Eigenvalues --- 0.01727 0.01812 0.01943 0.02087 0.02100 Eigenvalues --- 0.02153 0.02163 0.02173 0.02187 0.02194 Eigenvalues --- 0.02210 0.02212 0.02218 0.02230 0.02248 Eigenvalues --- 0.02273 0.02277 0.02287 0.02314 0.02489 Eigenvalues --- 0.02510 0.02616 0.02681 0.02900 0.03869 Eigenvalues --- 0.04857 0.05018 0.05155 0.05595 0.05631 Eigenvalues --- 0.05688 0.05723 0.06174 0.06378 0.06769 Eigenvalues --- 0.08069 0.08121 0.08232 0.09335 0.12598 Eigenvalues --- 0.14585 0.15072 0.15850 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16017 Eigenvalues --- 0.16041 0.16083 0.16198 0.16325 0.17136 Eigenvalues --- 0.17713 0.19134 0.19887 0.21923 0.22151 Eigenvalues --- 0.22720 0.22889 0.23453 0.24025 0.24082 Eigenvalues --- 0.24248 0.24738 0.24888 0.24972 0.25008 Eigenvalues --- 0.25132 0.25410 0.25908 0.26759 0.27151 Eigenvalues --- 0.28253 0.28760 0.29491 0.30713 0.31291 Eigenvalues --- 0.31795 0.32581 0.33111 0.34341 0.34514 Eigenvalues --- 0.34566 0.34679 0.34811 0.34940 0.35111 Eigenvalues --- 0.35477 0.35494 0.35518 0.35589 0.35647 Eigenvalues --- 0.35732 0.35760 0.36000 0.36102 0.36262 Eigenvalues --- 0.36976 0.40308 0.40887 0.42012 0.42751 Eigenvalues --- 0.43242 0.43546 0.45069 0.45781 0.46467 Eigenvalues --- 0.46766 0.46975 0.47532 0.47659 0.47806 Eigenvalues --- 0.48262 0.49079 0.49955 0.50605 0.52173 Eigenvalues --- 0.53032 0.53574 0.54930 0.56456 0.61196 Eigenvalues --- 0.64447 0.65642 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.28009232D-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: 0.49764 0.50236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 0.00000 1.87520 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 -0.00000 0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 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0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 0.00000 0.00000 -0.00000 0.00000 2.24955 A60 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 -0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 0.00000 2.10615 A73 2.07540 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0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000013 0.000004 NO Predicted change in Energy=-2.336452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717582 2.594861 2 9 0 -3.548888 -0.960072 1.777137 3 9 0 -6.994212 -0.946771 -1.385148 4 8 0 -0.814730 0.224348 -1.276495 5 7 0 -2.100910 2.015146 0.698679 6 7 0 1.550647 -1.061464 0.252426 7 7 0 -1.835333 2.723436 -0.423089 8 7 0 -3.641132 3.568926 0.632095 9 7 0 8.615219 1.015975 -1.665460 10 6 0 -1.510279 -0.227860 -0.142805 11 6 0 -0.881163 -1.590427 0.278628 12 6 0 -1.349937 0.812073 0.993777 13 6 0 -2.997592 -0.431973 -0.467436 14 6 0 -0.814166 -2.562904 -0.903307 15 6 0 0.483999 -1.421564 0.894134 16 6 0 -3.942758 -0.784155 0.493855 17 6 0 -3.470348 -0.264266 -1.768850 18 6 0 2.651112 -0.991318 1.079924 19 6 0 -5.287146 -0.962669 0.219536 20 6 0 -4.810676 -0.433987 -2.097309 21 6 0 -3.184581 2.525697 1.303088 22 6 0 2.406353 -1.310029 2.386944 23 6 0 -5.698073 -0.780109 -1.091680 24 6 0 3.944758 -0.575512 0.504431 25 6 0 -2.785588 3.642721 -0.415821 26 6 0 5.143228 -0.716455 1.214018 27 6 0 3.977293 -0.024163 -0.781803 28 6 0 6.345931 -0.306962 0.661217 29 6 0 5.175280 0.386739 -1.344862 30 6 0 6.365647 0.248569 -0.623076 31 6 0 7.609877 0.672927 -1.200423 32 1 0 -1.538166 -2.008880 1.046678 33 1 0 -0.293310 1.071687 1.084152 34 1 0 -1.708881 0.423935 1.946052 35 1 0 -0.148185 -2.172030 -1.673131 36 1 0 -1.807142 -2.710087 -1.334773 37 1 0 -0.434968 -3.531394 -0.568761 38 1 0 -0.996054 1.174865 -1.371506 39 1 0 -2.754125 -0.000331 -2.537216 40 1 0 -5.985246 -1.232255 1.001543 41 1 0 -5.166310 -0.301449 -3.111718 42 1 0 -3.592569 2.113072 2.214432 43 1 0 3.089856 -1.315477 3.222837 44 1 0 -2.856096 4.391363 -1.191381 45 1 0 5.145755 -1.161558 2.203044 46 1 0 3.049102 0.077999 -1.331652 47 1 0 7.270694 -0.420534 1.215384 48 1 0 5.193871 0.815572 -2.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605617 4.266513 6.290416 0.000000 5 N 5.066089 3.480177 6.087667 2.960157 0.000000 6 N 2.560480 5.323558 8.701116 3.096113 4.795679 7 N 5.960084 4.620118 6.403906 2.831145 1.352985 8 N 7.148092 4.672414 5.975277 4.776763 2.188824 9 N 9.352008 12.795379 15.734844 9.471109 11.019207 10 C 3.850966 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124040 6.368031 2.390864 3.829409 12 C 3.657711 2.930791 6.372649 2.405412 1.448594 13 C 5.008640 2.370848 4.132818 2.418724 2.855215 14 C 3.924692 4.151211 6.406015 2.812124 5.018028 15 C 1.746906 4.154135 7.832253 3.017839 4.304756 16 C 5.227044 1.353844 3.587265 3.733066 3.357148 17 C 6.243276 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239156 9.955442 4.363784 5.636123 19 C 6.532829 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353285 4.132157 4.599850 21 C 5.930192 3.536669 5.813599 4.191259 1.341758 22 C 1.716892 5.996601 10.135643 5.113753 5.849995 23 C 7.487791 3.589080 1.339356 4.989001 4.894733 24 C 3.983822 7.610676 11.107179 5.144337 6.580224 25 C 7.092839 5.155326 6.302027 4.038604 2.088036 26 C 4.711249 8.713744 12.414756 6.525720 7.759172 27 C 4.967392 8.004218 11.026748 4.823895 6.579906 28 C 6.084898 9.978941 13.511342 7.437209 8.760291 29 C 6.286416 9.363326 12.242402 5.992600 7.731152 30 C 6.763063 10.272285 13.434859 7.210087 8.749310 31 C 8.194843 11.664072 14.694794 8.436884 9.985366 32 H 2.779299 2.382555 6.067149 3.302696 4.078059 33 H 3.339758 3.899623 7.421166 2.561741 2.075120 34 H 3.325770 2.308600 6.396128 3.350247 2.059509 35 H 4.385408 4.993793 6.960767 2.518775 5.193367 36 H 4.793117 3.972431 5.478824 3.098255 5.152576 37 H 3.834871 4.670270 7.097214 3.840664 5.928395 38 H 5.210798 4.581361 6.362344 0.972311 2.492477 39 H 6.448014 4.490700 4.494591 2.324038 3.867797 40 H 6.939637 2.571278 2.606877 5.834843 5.072022 41 H 8.342152 5.191410 2.595903 4.751922 5.411322 42 H 5.804305 3.104408 5.821579 4.844610 2.128883 43 H 2.454331 6.803623 11.093147 6.153116 6.663968 44 H 8.041760 6.158726 6.757013 4.640952 3.128744 45 H 4.446545 8.707399 12.660966 7.039552 8.054111 46 H 4.890847 7.367199 10.095602 3.866996 5.864930 47 H 6.788564 10.847581 14.509557 8.485247 9.696726 48 H 7.106890 9.825620 12.351831 6.130637 7.993045 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967010 2.255920 0.000000 9 N 7.609351 10.661752 12.728490 0.000000 10 C 3.196932 2.982343 4.422282 10.314617 0.000000 11 C 2.488813 4.473507 5.861850 10.037634 1.558840 12 C 3.531732 2.428256 3.602863 10.315884 1.548867 13 C 4.647681 3.362948 4.198845 11.763894 1.535951 14 C 3.030245 5.405441 6.924488 10.114473 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545057 16 C 5.505696 4.193474 4.365708 12.868796 2.575219 17 C 5.470967 3.662064 4.526264 12.153627 2.547002 18 C 1.378657 6.015532 7.783875 6.865634 4.403988 19 C 6.838586 5.090712 4.838896 14.168416 3.864707 20 C 6.810390 4.650269 4.984053 13.510868 3.841248 21 C 6.032744 2.199831 1.321740 12.260784 3.532133 22 C 2.313046 6.492844 7.965913 7.770605 4.786515 23 C 7.377651 5.257624 5.110431 14.436949 4.329314 24 C 2.455896 6.719584 8.645137 5.390220 5.504290 25 C 6.432639 1.322165 1.354816 11.766045 4.084402 26 C 3.735014 7.950679 9.791226 4.831918 6.807999 27 C 2.834473 6.439302 8.541065 4.834573 5.528405 28 C 4.871461 8.791593 10.712832 3.509025 7.897642 29 C 4.217415 7.447047 9.579342 3.511681 6.820512 30 C 5.066253 8.568608 10.617714 2.595390 7.904927 31 C 6.467856 9.696434 11.761383 1.159592 9.225358 32 H 3.327041 4.964206 5.975472 10.936027 2.141887 33 H 2.939775 2.716226 4.201008 9.323377 2.162234 34 H 3.962235 3.304016 3.918041 10.953565 2.197181 35 H 2.797706 5.326788 7.104458 9.325272 2.824358 36 H 4.063485 5.509549 6.830672 11.073324 2.769543 37 H 3.273770 6.411329 7.882644 10.187600 3.500153 38 H 3.758192 2.000490 4.091745 9.617080 1.934365 39 H 5.238241 3.568280 4.854988 11.447918 2.707790 40 H 7.574961 5.907525 5.355623 15.011364 4.726909 41 H 7.550669 5.241571 5.596615 13.919692 4.710246 42 H 6.354511 3.227528 2.150735 12.856410 3.920773 43 H 3.355150 7.339147 8.710656 7.736973 5.802733 44 H 7.158022 2.101002 2.148895 11.966999 4.924221 45 H 4.091421 8.409836 10.102214 5.634195 7.118819 46 H 2.460294 5.628635 7.797570 5.654457 4.721744 47 H 5.835839 9.771841 11.632883 3.488634 8.887480 48 H 4.849646 7.531648 9.719770 3.493039 7.131885 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393360 3.860583 4.490288 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671236 4.389537 5.883455 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881504 5.828532 20 C 4.735346 4.804601 2.437983 4.682950 6.160975 21 C 4.826772 2.529446 3.452178 6.031659 5.404312 22 C 3.915530 4.533646 6.174227 4.771498 2.436466 23 C 5.073163 5.078431 2.793471 5.202537 6.524794 24 C 4.936654 5.495330 7.011516 5.345916 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168724 26 C 6.158902 6.674287 8.317522 6.586576 4.723126 27 C 5.213664 5.677267 6.993866 5.423841 4.118811 28 C 7.350139 7.783907 9.412274 7.668377 5.971502 29 C 6.574603 6.944681 8.260509 6.690952 5.503743 30 C 7.530686 7.903290 9.389229 7.715739 6.299608 31 C 8.911124 9.225625 10.690018 9.029031 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053051 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418970 2.721291 3.771367 3.750349 39 H 3.737027 3.885828 2.128282 3.605534 4.927424 40 H 5.167452 5.066106 3.424095 5.669140 6.472905 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981462 2.865658 3.744818 6.269336 5.554749 43 H 4.951056 5.404345 7.173264 5.815714 3.496370 44 H 6.468624 4.455866 4.879415 7.253571 7.021091 45 H 6.341218 6.895764 8.601038 6.865410 4.849002 46 H 4.563292 5.029715 6.129393 4.699223 3.712488 47 H 8.288482 8.711126 10.405274 8.628069 6.867642 48 H 7.039471 7.344259 8.494964 7.041011 6.135947 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790905 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490675 4.159610 6.817221 4.214684 4.792349 22 C 6.646167 7.273229 1.367401 8.000515 8.541749 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761990 1.475672 9.244410 9.134917 25 C 4.665167 4.190958 7.298580 5.279307 4.852620 26 C 9.114734 9.126647 2.510812 10.480569 10.494040 27 C 8.058046 7.516600 2.481970 9.365539 8.895331 28 C 10.301109 10.112684 3.780919 11.659910 11.493279 29 C 9.374993 8.680465 3.761656 10.664455 10.047840 30 C 10.420042 9.915776 4.270281 11.745837 11.293779 31 C 11.766778 11.134309 5.706054 13.077640 12.501992 32 H 2.754565 3.834607 4.311216 3.979142 4.803568 33 H 4.136553 4.474144 3.595222 5.461187 5.726721 34 H 2.925503 4.168560 4.665046 4.208029 5.167778 35 H 4.584846 3.832166 4.099934 5.608357 4.993950 36 H 3.407924 2.989434 5.353593 4.192824 3.844906 37 H 4.580509 4.618211 4.323660 5.546476 5.574693 38 H 4.000050 2.889829 4.899354 5.051132 4.203157 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387763 4.640389 7.064552 4.038735 5.153872 43 H 7.562229 8.310131 2.211256 8.906091 9.565531 44 H 5.550391 4.731348 8.028787 6.047011 5.284419 45 H 9.255530 9.529864 2.741099 10.621642 10.869816 46 H 7.277493 6.543052 2.667870 8.542963 7.913562 47 H 11.242524 11.148994 4.656682 12.608925 12.527315 48 H 9.698974 8.749938 4.629152 10.934674 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793841 8.835347 0.000000 24 C 7.815550 2.539697 9.776177 0.000000 25 C 2.088440 7.703341 5.338612 7.996119 0.000000 26 C 8.937107 3.036210 11.083957 1.399896 9.193743 27 C 7.882956 3.763278 9.709799 1.399801 7.701724 28 C 9.963263 4.416396 12.180088 2.421225 10.007229 29 C 9.026298 4.946954 10.938713 2.420743 8.651009 30 C 10.005113 5.212050 12.116564 2.794832 9.762599 31 C 11.234796 6.624046 13.387483 4.230630 10.839787 32 H 4.831026 4.224208 4.836040 5.693069 5.969552 33 H 3.243690 3.828579 6.113498 4.583728 3.882214 34 H 2.647356 4.487334 5.156665 5.919528 4.135012 35 H 6.336104 4.873697 5.751242 4.903349 6.507538 36 H 6.022381 5.793521 4.350087 6.404954 6.493072 37 H 6.910321 4.663020 5.961819 5.391751 7.550942 38 H 3.710505 5.645973 5.099923 5.567278 3.194695 39 H 4.616714 7.252116 3.371122 7.379531 4.215820 40 H 4.696473 8.505546 2.160668 9.964106 6.001010 41 H 5.604508 9.412638 2.142998 9.806285 5.337806 42 H 1.080399 6.909012 4.871757 8.183147 3.147900 43 H 7.603198 1.079780 9.804559 2.944170 8.505551 44 H 3.132249 8.544217 5.901770 8.590532 1.080246 45 H 9.154248 2.749579 11.339723 2.161279 9.635650 46 H 7.196658 4.020908 8.792441 2.144872 6.898522 47 H 10.862815 5.081887 13.177283 3.404603 10.968121 48 H 9.295050 5.885250 11.078806 3.404178 8.681505 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140256 8.074905 7.518565 8.387754 33 H 5.724532 4.787560 6.794046 6.022851 6.923429 34 H 6.984824 6.322545 8.189323 7.630411 8.475210 35 H 6.201079 4.735754 7.148510 5.915602 7.027939 36 H 7.666717 6.401535 8.731070 7.638367 8.720931 37 H 6.497573 5.640399 7.608574 6.886870 7.780709 38 H 6.924797 5.149719 7.760961 6.221512 7.457400 39 H 8.772273 6.956582 9.650648 8.027888 9.321809 40 H 11.142447 10.192743 12.370526 11.518859 12.544991 41 H 11.187976 9.439856 12.114733 10.513985 11.810246 42 H 9.236948 8.417127 10.346150 9.618939 10.521117 43 H 2.934369 4.300254 4.263921 5.301925 5.288487 44 H 9.791064 8.146155 10.496841 8.975721 10.125525 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236423 3.322794 0.000000 34 H 9.838779 2.599347 1.779409 0.000000 35 H 8.276761 3.058763 4.259738 4.719460 0.000000 36 H 10.007152 2.497068 4.737583 4.538234 1.776550 37 H 9.099168 2.478858 4.892907 4.857136 1.774753 38 H 8.622254 4.034567 2.556315 3.475372 3.465770 39 H 10.471525 4.284521 4.507675 4.623011 3.500548 40 H 13.903444 4.514610 6.141100 4.682132 6.489094 41 H 12.955054 5.776765 6.575481 6.169363 5.545285 42 H 11.799579 4.751285 3.639660 2.544305 6.733426 43 H 6.629448 5.160917 4.660294 5.261522 5.932040 44 H 11.106910 6.907167 4.771391 5.186528 7.116389 45 H 4.584847 6.835930 5.985209 7.040303 6.638643 46 H 4.601286 5.572661 4.242080 5.788042 3.924524 47 H 2.673355 8.952504 7.710908 9.048745 8.151750 48 H 2.675252 8.047988 6.473196 8.134802 6.156993 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112140 4.660655 2.414701 0.000000 40 H 5.009881 6.209467 6.026410 4.947787 0.000000 41 H 4.499231 6.267757 4.753828 2.497872 4.296041 42 H 6.248797 7.041065 4.525602 5.267601 4.288031 43 H 6.833545 5.631242 6.633585 8.310231 9.343369 44 H 7.179934 8.307803 3.719954 4.594415 6.798939 45 H 7.953419 6.666595 7.480514 9.285828 11.195882 46 H 5.599691 5.074294 4.191419 5.927644 9.422315 47 H 9.703220 8.499286 8.807748 10.712403 13.282491 48 H 7.902894 7.329299 6.275588 7.992188 11.846299 41 42 43 44 45 41 H 0.000000 42 H 6.055943 0.000000 43 H 10.455579 7.578036 0.000000 44 H 5.572007 4.163240 9.349208 0.000000 45 H 11.632935 9.331754 2.300085 10.314391 0.000000 46 H 8.414608 7.799233 4.763067 7.314106 4.292613 47 H 13.168792 11.199453 4.723368 11.467291 2.457632 48 H 10.448734 9.981557 6.318053 8.883045 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520122434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098380379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000152 -0.000001856 -0.000001090 2 9 0.000000093 -0.000001197 -0.000000395 3 9 -0.000000128 0.000000900 -0.000000297 4 8 -0.000000054 0.000000839 0.000000252 5 7 -0.000000101 -0.000000401 0.000001360 6 7 -0.000000026 -0.000000284 -0.000000678 7 7 -0.000000009 0.000000286 0.000002057 8 7 0.000000099 -0.000000262 0.000002772 9 7 -0.000000132 0.000001118 0.000000418 10 6 -0.000000028 0.000000105 0.000000021 11 6 0.000000014 -0.000000213 -0.000000979 12 6 0.000000044 -0.000000713 0.000000635 13 6 -0.000000046 0.000000251 -0.000000037 14 6 -0.000000040 0.000000609 -0.000001593 15 6 -0.000000005 -0.000000467 -0.000000976 16 6 0.000000144 -0.000000334 -0.000000384 17 6 -0.000000085 0.000001164 0.000000026 18 6 0.000000159 -0.000000754 -0.000000638 19 6 -0.000000130 -0.000000163 -0.000000451 20 6 -0.000000050 0.000001367 -0.000000041 21 6 0.000000104 -0.000000981 0.000001893 22 6 0.000000078 -0.000001495 -0.000000938 23 6 0.000000062 0.000000663 -0.000000120 24 6 0.000000020 -0.000000377 -0.000000484 25 6 -0.000000029 0.000000010 0.000002429 26 6 -0.000000036 -0.000000893 -0.000000673 27 6 -0.000000053 0.000000562 -0.000000025 28 6 0.000000032 -0.000000546 -0.000000368 29 6 -0.000000173 0.000000988 0.000000109 30 6 -0.000000070 0.000000403 0.000000021 31 6 0.000000182 0.000000871 0.000000096 32 1 0.000000048 -0.000000745 -0.000001187 33 1 0.000000037 -0.000000754 0.000000796 34 1 0.000000071 -0.000001287 0.000000403 35 1 -0.000000058 0.000001081 -0.000001375 36 1 -0.000000038 0.000000862 -0.000001656 37 1 -0.000000000 0.000000350 -0.000002281 38 1 -0.000000080 0.000000896 0.000000856 39 1 -0.000000093 0.000001674 0.000000189 40 1 0.000000072 -0.000000693 -0.000000484 41 1 -0.000000125 0.000002035 0.000000079 42 1 0.000000071 -0.000001480 0.000001635 43 1 0.000000125 -0.000002133 -0.000000940 44 1 -0.000000076 0.000000803 0.000003104 45 1 0.000000121 -0.000001535 -0.000000957 46 1 -0.000000055 0.000000953 0.000000012 47 1 0.000000089 -0.000000877 -0.000000529 48 1 -0.000000098 0.000001649 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000106 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 24 DE= 4.77D-11 DEPred=-2.34D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00096 0.00316 0.00402 0.00410 0.00602 Eigenvalues --- 0.00782 0.01029 0.01213 0.01460 0.01521 Eigenvalues --- 0.01758 0.01818 0.01942 0.02090 0.02100 Eigenvalues --- 0.02152 0.02163 0.02172 0.02191 0.02199 Eigenvalues --- 0.02210 0.02213 0.02219 0.02240 0.02251 Eigenvalues --- 0.02275 0.02279 0.02287 0.02313 0.02447 Eigenvalues --- 0.02510 0.02580 0.02704 0.02903 0.03869 Eigenvalues --- 0.04853 0.04991 0.05128 0.05566 0.05631 Eigenvalues --- 0.05682 0.05767 0.06363 0.06425 0.06694 Eigenvalues --- 0.08112 0.08159 0.08237 0.09306 0.12501 Eigenvalues --- 0.14741 0.14973 0.15671 0.15957 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16034 0.16083 0.16171 0.16318 0.17169 Eigenvalues --- 0.17523 0.19167 0.20069 0.21968 0.22282 Eigenvalues --- 0.22791 0.23100 0.23468 0.23958 0.24104 Eigenvalues --- 0.24243 0.24733 0.24881 0.24997 0.25011 Eigenvalues --- 0.25151 0.25408 0.25918 0.26778 0.27161 Eigenvalues --- 0.28240 0.28817 0.29508 0.30863 0.31292 Eigenvalues --- 0.31876 0.32741 0.33179 0.34343 0.34514 Eigenvalues --- 0.34561 0.34672 0.34829 0.34960 0.35115 Eigenvalues --- 0.35486 0.35493 0.35528 0.35582 0.35645 Eigenvalues --- 0.35728 0.35770 0.36001 0.36124 0.36278 Eigenvalues --- 0.36939 0.40355 0.40717 0.42036 0.42747 Eigenvalues --- 0.43293 0.43531 0.45137 0.45891 0.46361 Eigenvalues --- 0.46760 0.47132 0.47414 0.47666 0.47808 Eigenvalues --- 0.48063 0.49025 0.49999 0.50352 0.52205 Eigenvalues --- 0.52998 0.53526 0.54777 0.56263 0.61176 Eigenvalues --- 0.64516 0.65295 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.43624303D-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: 0.34332 0.65668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.338740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717589 2.594860 2 9 0 -3.548885 -0.960068 1.777139 3 9 0 -6.994215 -0.946767 -1.385140 4 8 0 -0.814731 0.224341 -1.276500 5 7 0 -2.100905 2.015145 0.698672 6 7 0 1.550646 -1.061466 0.252426 7 7 0 -1.835329 2.723433 -0.423097 8 7 0 -3.641124 3.568929 0.632088 9 7 0 8.615216 1.015989 -1.665452 10 6 0 -1.510279 -0.227862 -0.142808 11 6 0 -0.881164 -1.590430 0.278628 12 6 0 -1.349934 0.812073 0.993772 13 6 0 -2.997593 -0.431974 -0.467435 14 6 0 -0.814168 -2.562908 -0.903307 15 6 0 0.483998 -1.421567 0.894133 16 6 0 -3.942758 -0.784153 0.493858 17 6 0 -3.470351 -0.264269 -1.768849 18 6 0 2.651111 -0.991321 1.079923 19 6 0 -5.287146 -0.962665 0.219541 20 6 0 -4.810679 -0.433988 -2.097305 21 6 0 -3.184574 2.525701 1.303082 22 6 0 2.406352 -1.310034 2.386943 23 6 0 -5.698075 -0.780107 -1.091674 24 6 0 3.944757 -0.575513 0.504432 25 6 0 -2.785583 3.642719 -0.415830 26 6 0 5.143228 -0.716465 1.214015 27 6 0 3.977290 -0.024151 -0.781797 28 6 0 6.345930 -0.306968 0.661216 29 6 0 5.175277 0.386755 -1.344854 30 6 0 6.365645 0.248576 -0.623072 31 6 0 7.609875 0.672938 -1.200417 32 1 0 -1.538167 -2.008881 1.046678 33 1 0 -0.293306 1.071684 1.084145 34 1 0 -1.708877 0.423937 1.946049 35 1 0 -0.148186 -2.172036 -1.673131 36 1 0 -1.807144 -2.710091 -1.334772 37 1 0 -0.434971 -3.531398 -0.568760 38 1 0 -0.996054 1.174859 -1.371513 39 1 0 -2.754128 -0.000336 -2.537217 40 1 0 -5.985245 -1.232249 1.001550 41 1 0 -5.166315 -0.301451 -3.111714 42 1 0 -3.592561 2.113079 2.214428 43 1 0 3.089855 -1.315481 3.222837 44 1 0 -2.856091 4.391359 -1.191392 45 1 0 5.145756 -1.161578 2.203036 46 1 0 3.049098 0.078018 -1.331643 47 1 0 7.270695 -0.420547 1.215380 48 1 0 5.193866 0.815597 -2.340383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605620 4.266513 6.290416 0.000000 5 N 5.066093 3.480177 6.087666 2.960157 0.000000 6 N 2.560480 5.323556 8.701116 3.096114 4.795675 7 N 5.960089 4.620119 6.403905 2.831144 1.352985 8 N 7.148096 4.672415 5.975277 4.776764 2.188824 9 N 9.352007 12.795374 15.734845 9.471108 11.019195 10 C 3.850968 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124040 6.368031 2.390864 3.829410 12 C 3.657715 2.930791 6.372649 2.405412 1.448595 13 C 5.008641 2.370848 4.132818 2.418723 2.855214 14 C 3.924690 4.151212 6.406017 2.812123 5.018028 15 C 1.746906 4.154133 7.832253 3.017840 4.304756 16 C 5.227044 1.353844 3.587265 3.733066 3.357148 17 C 6.243276 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239153 9.955442 4.363785 5.636120 19 C 6.532828 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353286 4.132157 4.599850 21 C 5.930196 3.536670 5.813599 4.191259 1.341758 22 C 1.716892 5.996598 10.135642 5.113755 5.849995 23 C 7.487790 3.589080 1.339357 4.989001 4.894733 24 C 3.983821 7.610672 11.107179 5.144337 6.580218 25 C 7.092843 5.155326 6.302025 4.038603 2.088036 26 C 4.711249 8.713741 12.414756 6.525722 7.759171 27 C 4.967392 8.004212 11.026748 4.823893 6.579892 28 C 6.084898 9.978937 13.511343 7.437210 8.760288 29 C 6.286415 9.363320 12.242403 5.992599 7.731137 30 C 6.763063 10.272280 13.434860 7.210087 8.749300 31 C 8.194842 11.664067 14.694795 8.436883 9.985355 32 H 2.779298 2.382555 6.067148 3.302696 4.078060 33 H 3.339763 3.899622 7.421165 2.561741 2.075120 34 H 3.325773 2.308599 6.396127 3.350247 2.059509 35 H 4.385406 4.993794 6.960771 2.518774 5.193366 36 H 4.793116 3.972434 5.478828 3.098253 5.152577 37 H 3.834868 4.670272 7.097216 3.840663 5.928395 38 H 5.210803 4.581360 6.362343 0.972311 2.492477 39 H 6.448016 4.490700 4.494591 2.324037 3.867796 40 H 6.939634 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595903 4.751922 5.411321 42 H 5.804308 3.104410 5.821580 4.844610 2.128883 43 H 2.454331 6.803619 11.093145 6.153119 6.663968 44 H 8.041765 6.158726 6.757011 4.640952 3.128744 45 H 4.446545 8.707397 12.660965 7.039555 8.054115 46 H 4.890847 7.367193 10.095603 3.866992 5.864911 47 H 6.788564 10.847579 14.509558 8.485249 9.696725 48 H 7.106889 9.825613 12.351832 6.130633 7.993026 6 7 8 9 10 6 N 0.000000 7 N 5.123146 0.000000 8 N 6.967006 2.255920 0.000000 9 N 7.609352 10.661740 12.728475 0.000000 10 C 3.196931 2.982342 4.422283 10.314614 0.000000 11 C 2.488813 4.473507 5.861851 10.037634 1.558840 12 C 3.531728 2.428256 3.602863 10.315875 1.548867 13 C 4.647681 3.362948 4.198846 11.763893 1.535951 14 C 3.030246 5.405440 6.924489 10.114478 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545057 16 C 5.505695 4.193474 4.365709 12.868793 2.575219 17 C 5.470968 3.662063 4.526264 12.153628 2.547002 18 C 1.378657 6.015531 7.783871 6.865634 4.403987 19 C 6.838585 5.090712 4.838897 14.168414 3.864707 20 C 6.810391 4.650268 4.984053 13.510869 3.841248 21 C 6.032740 2.199831 1.321740 12.260770 3.532134 22 C 2.313046 6.492845 7.965912 7.770604 4.786516 23 C 7.377651 5.257623 5.110432 14.436949 4.329314 24 C 2.455896 6.719579 8.645130 5.390219 5.504289 25 C 6.432636 1.322165 1.354816 11.766031 4.084402 26 C 3.735013 7.950679 9.791225 4.831918 6.807999 27 C 2.834474 6.439288 8.541050 4.834573 5.528402 28 C 4.871460 8.791590 10.712827 3.509025 7.897641 29 C 4.217416 7.447033 9.579324 3.511681 6.820508 30 C 5.066253 8.568599 10.617702 2.595390 7.904924 31 C 6.467856 9.696424 11.761369 1.159592 9.225356 32 H 3.327041 4.964207 5.975473 10.936027 2.141888 33 H 2.939770 2.716227 4.201008 9.323366 2.162234 34 H 3.962231 3.304016 3.918040 10.953555 2.197181 35 H 2.797707 5.326786 7.104458 9.325277 2.824358 36 H 4.063486 5.509549 6.830674 11.073329 2.769543 37 H 3.273772 6.411329 7.882645 10.187607 3.500153 38 H 3.758192 2.000489 4.091745 9.617077 1.934365 39 H 5.238242 3.568279 4.854988 11.447920 2.707789 40 H 7.574959 5.907524 5.355624 15.011361 4.726909 41 H 7.550671 5.241570 5.596615 13.919696 4.710246 42 H 6.354508 3.227528 2.150735 12.856396 3.920773 43 H 3.355150 7.339149 8.710656 7.736972 5.802733 44 H 7.158020 2.101002 2.148895 11.966986 4.924220 45 H 4.091420 8.409841 10.102219 5.634195 7.118820 46 H 2.460296 5.628615 7.797549 5.654457 4.721739 47 H 5.835839 9.771842 11.632882 3.488634 8.887480 48 H 4.849647 7.531627 9.719746 3.493039 7.131880 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490287 17 C 3.557352 3.645101 1.394742 3.617764 4.905883 18 C 3.671236 4.389534 5.883454 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881506 5.828531 20 C 4.735346 4.804601 2.437983 4.682952 6.160976 21 C 4.826773 2.529446 3.452179 6.031660 5.404311 22 C 3.915530 4.533646 6.174227 4.771498 2.436466 23 C 5.073163 5.078431 2.793471 5.202539 6.524794 24 C 4.936654 5.495325 7.011515 5.345918 3.583926 25 C 5.612034 3.472841 4.080531 6.529465 6.168724 26 C 6.158901 6.674285 8.317522 6.586575 4.723126 27 C 5.213665 5.677256 6.993864 5.423848 4.118811 28 C 7.350138 7.783904 9.412274 7.668377 5.971502 29 C 6.574605 6.944670 8.260507 6.690959 5.503743 30 C 7.530687 7.903282 9.389227 7.715743 6.299608 31 C 8.911125 9.225616 10.690017 9.029035 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721291 3.771366 3.750351 39 H 3.737027 3.885827 2.128282 3.605535 4.927425 40 H 5.167451 5.066105 3.424095 5.669142 6.472904 41 H 5.614126 5.714869 3.422368 5.378888 7.016232 42 H 4.981463 2.865658 3.744820 6.269338 5.554749 43 H 4.951056 5.404345 7.173264 5.815714 3.496370 44 H 6.468624 4.455866 4.879414 7.253570 7.021091 45 H 6.341216 6.895766 8.601038 6.865405 4.849001 46 H 4.563294 5.029700 6.129390 4.699233 3.712489 47 H 8.288482 8.711125 10.405274 8.628068 6.867641 48 H 7.039473 7.344244 8.494961 7.041020 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490676 4.159611 6.817218 4.214685 4.792349 22 C 6.646166 7.273230 1.367401 8.000513 8.541749 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890281 7.761991 1.475672 9.244409 9.134918 25 C 4.665166 4.190956 7.298578 5.279306 4.852618 26 C 9.114732 9.126648 2.510812 10.480568 10.494041 27 C 8.058043 7.516601 2.481970 9.365537 8.895332 28 C 10.301107 10.112686 3.780919 11.659909 11.493280 29 C 9.374990 8.680465 3.761656 10.664453 10.047841 30 C 10.420040 9.915777 4.270281 11.745835 11.293780 31 C 11.766775 11.134310 5.706054 13.077639 12.501994 32 H 2.754564 3.834606 4.311216 3.979142 4.803567 33 H 4.136553 4.474143 3.595219 5.461186 5.726721 34 H 2.925502 4.168559 4.665043 4.208029 5.167777 35 H 4.584848 3.832168 4.099934 5.608360 4.993953 36 H 3.407927 2.989436 5.353593 4.192828 3.844909 37 H 4.580511 4.618212 4.323661 5.546478 5.574695 38 H 4.000049 2.889828 4.899356 5.051132 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387765 4.640390 7.064548 4.038737 5.153873 43 H 7.562227 8.310131 2.211256 8.906089 9.565531 44 H 5.550391 4.731346 8.028785 6.047010 5.284417 45 H 9.255529 9.529865 2.741099 10.621641 10.869817 46 H 7.277489 6.543052 2.667870 8.542960 7.913564 47 H 11.242523 11.148996 4.656682 12.608924 12.527316 48 H 9.698970 8.749938 4.629153 10.934672 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793841 8.835346 0.000000 24 C 7.815544 2.539697 9.776177 0.000000 25 C 2.088440 7.703342 5.338610 7.996114 0.000000 26 C 8.937105 3.036211 11.083957 1.399896 9.193744 27 C 7.882941 3.763278 9.709799 1.399801 7.701709 28 C 9.963258 4.416396 12.180088 2.421225 10.007227 29 C 9.026281 4.946953 10.938713 2.420743 8.650993 30 C 10.005101 5.212049 12.116564 2.794832 9.762589 31 C 11.234783 6.624045 13.387483 4.230630 10.839775 32 H 4.831028 4.224208 4.836039 5.693069 5.969553 33 H 3.243690 3.828579 6.113497 4.583722 3.882214 34 H 2.647356 4.487333 5.156664 5.919522 4.135012 35 H 6.336105 4.873697 5.751246 4.903351 6.507537 36 H 6.022383 5.793520 4.350090 6.404956 6.493072 37 H 6.910322 4.663020 5.961821 5.391754 7.550941 38 H 3.710505 5.645976 5.099922 5.567278 3.194695 39 H 4.616714 7.252118 3.371122 7.379533 4.215818 40 H 4.696474 8.505543 2.160668 9.964104 6.001009 41 H 5.604508 9.412638 2.142998 9.806287 5.337804 42 H 1.080399 6.909010 4.871758 8.183140 3.147900 43 H 7.603196 1.079780 9.804558 2.944170 8.505552 44 H 3.132249 8.544219 5.901769 8.590528 1.080246 45 H 9.154252 2.749581 11.339722 2.161279 9.635656 46 H 7.196638 4.020907 8.792441 2.144872 6.898501 47 H 10.862813 5.081887 13.177283 3.404603 10.968122 48 H 9.295028 5.885249 11.078806 3.404178 8.681482 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140256 8.074904 7.518566 8.387755 33 H 5.724530 4.787545 6.794042 6.022837 6.923419 34 H 6.984822 6.322534 8.189319 7.630400 8.475202 35 H 6.201078 4.735762 7.148511 5.915610 7.027943 36 H 7.666716 6.401541 8.731070 7.638374 8.720935 37 H 6.497571 5.640409 7.608574 6.886880 7.780715 38 H 6.924799 5.149713 7.760962 6.221507 7.457398 39 H 8.772275 6.956584 9.650650 8.027891 9.321811 40 H 11.142445 10.192740 12.370524 11.518856 12.544988 41 H 11.187978 9.439859 12.114736 10.513988 11.810249 42 H 9.236945 8.417112 10.346144 9.618922 10.521105 43 H 2.934370 4.300252 4.263921 5.301923 5.288486 44 H 9.791065 8.146140 10.496839 8.975705 10.125515 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236412 3.322795 0.000000 34 H 9.838770 2.599349 1.779409 0.000000 35 H 8.276766 3.058763 4.259736 4.719460 0.000000 36 H 10.007156 2.497068 4.737583 4.538235 1.776550 37 H 9.099174 2.478858 4.892906 4.857137 1.774753 38 H 8.622251 4.034567 2.556316 3.475372 3.465769 39 H 10.471527 4.284521 4.507675 4.623011 3.500550 40 H 13.903441 4.514609 6.141099 4.682131 6.489097 41 H 12.955058 5.776764 6.575481 6.169362 5.545289 42 H 11.799565 4.751287 3.639660 2.544305 6.733427 43 H 6.629446 5.160917 4.660295 5.261521 5.932040 44 H 11.106898 6.907167 4.771391 5.186528 7.116387 45 H 4.584847 6.835928 5.985213 7.040305 6.638639 46 H 4.601286 5.572662 4.242060 5.788027 3.924536 47 H 2.673355 8.952503 7.710907 9.048743 8.151749 48 H 2.675252 8.047990 6.473178 8.134787 6.157004 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112141 4.660655 2.414699 0.000000 40 H 5.009885 6.209469 6.026410 4.947787 0.000000 41 H 4.499233 6.267759 4.753826 2.497872 4.296041 42 H 6.248800 7.041067 4.525602 5.267601 4.288033 43 H 6.833545 5.631242 6.633589 8.310232 9.343366 44 H 7.179933 8.307802 3.719953 4.594413 6.798938 45 H 7.953414 6.666589 7.480519 9.285830 11.195881 46 H 5.599701 5.074309 4.191409 5.927646 9.422311 47 H 9.703218 8.499284 8.807751 10.712405 13.282489 48 H 7.902903 7.329312 6.275579 7.992190 11.846296 41 42 43 44 45 41 H 0.000000 42 H 6.055943 0.000000 43 H 10.455579 7.578034 0.000000 44 H 5.572004 4.163240 9.349210 0.000000 45 H 11.632936 9.331757 2.300088 10.314398 0.000000 46 H 8.414611 7.799214 4.763065 7.314086 4.292613 47 H 13.168794 11.199450 4.723368 11.467292 2.457633 48 H 10.448737 9.981536 6.318051 8.883021 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521400369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099658311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000078 -0.000001667 -0.000001077 2 9 0.000000074 -0.000001218 -0.000000401 3 9 -0.000000082 0.000000871 -0.000000298 4 8 -0.000000032 0.000000837 0.000000252 5 7 0.000000073 -0.000000393 0.000001439 6 7 0.000000087 -0.000000169 -0.000000671 7 7 -0.000000165 0.000000208 0.000002016 8 7 -0.000000110 -0.000000435 0.000002525 9 7 -0.000000038 0.000001098 0.000000364 10 6 -0.000000011 0.000000098 0.000000004 11 6 0.000000032 -0.000000237 -0.000000976 12 6 0.000000046 -0.000000647 0.000000677 13 6 -0.000000022 0.000000271 -0.000000059 14 6 -0.000000045 0.000000581 -0.000001594 15 6 -0.000000076 -0.000000659 -0.000000917 16 6 0.000000070 -0.000000345 -0.000000325 17 6 -0.000000128 0.000001165 -0.000000019 18 6 0.000000215 -0.000000682 -0.000000610 19 6 -0.000000073 -0.000000189 -0.000000425 20 6 -0.000000068 0.000001367 -0.000000018 21 6 0.000000125 -0.000000997 0.000001885 22 6 0.000000106 -0.000001602 -0.000001042 23 6 0.000000039 0.000000704 -0.000000170 24 6 -0.000000050 -0.000000333 -0.000000494 25 6 0.000000174 0.000000280 0.000002612 26 6 -0.000000043 -0.000000785 -0.000000643 27 6 -0.000000009 0.000000482 -0.000000047 28 6 0.000000041 -0.000000426 -0.000000392 29 6 -0.000000110 0.000000859 0.000000108 30 6 -0.000000013 0.000000407 -0.000000037 31 6 -0.000000065 0.000000825 0.000000216 32 1 0.000000054 -0.000000710 -0.000001203 33 1 0.000000026 -0.000000751 0.000000789 34 1 0.000000080 -0.000001321 0.000000420 35 1 -0.000000053 0.000001098 -0.000001388 36 1 -0.000000050 0.000000865 -0.000001667 37 1 -0.000000008 0.000000357 -0.000002274 38 1 -0.000000067 0.000000902 0.000000888 39 1 -0.000000099 0.000001671 0.000000188 40 1 0.000000065 -0.000000707 -0.000000493 41 1 -0.000000121 0.000002035 0.000000090 42 1 0.000000058 -0.000001511 0.000001649 43 1 0.000000132 -0.000002155 -0.000000950 44 1 -0.000000078 0.000000797 0.000003102 45 1 0.000000105 -0.000001460 -0.000000905 46 1 -0.000000031 0.000000879 -0.000000013 47 1 0.000000060 -0.000000805 -0.000000500 48 1 -0.000000092 0.000001545 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000860 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 0.000000037 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 25 DE= -4.27D-11 DEPred=-2.34D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00179 0.00255 0.00318 0.00525 0.00564 Eigenvalues --- 0.00856 0.00982 0.01230 0.01441 0.01503 Eigenvalues --- 0.01740 0.01817 0.01942 0.02085 0.02100 Eigenvalues --- 0.02152 0.02159 0.02163 0.02192 0.02195 Eigenvalues --- 0.02210 0.02213 0.02218 0.02234 0.02246 Eigenvalues --- 0.02270 0.02277 0.02287 0.02305 0.02469 Eigenvalues --- 0.02503 0.02555 0.02683 0.02895 0.03866 Eigenvalues --- 0.04825 0.04993 0.05128 0.05596 0.05631 Eigenvalues --- 0.05689 0.05762 0.06236 0.06391 0.06785 Eigenvalues --- 0.08041 0.08145 0.08251 0.09326 0.12566 Eigenvalues --- 0.13908 0.15067 0.15813 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16019 Eigenvalues --- 0.16044 0.16074 0.16167 0.16328 0.17109 Eigenvalues --- 0.17527 0.19148 0.20068 0.21768 0.22077 Eigenvalues --- 0.22632 0.22850 0.23440 0.24009 0.24086 Eigenvalues --- 0.24248 0.24734 0.24852 0.25004 0.25025 Eigenvalues --- 0.25140 0.25390 0.25912 0.26702 0.27183 Eigenvalues --- 0.28222 0.28590 0.29499 0.30693 0.31290 Eigenvalues --- 0.31785 0.32508 0.33170 0.34311 0.34513 Eigenvalues --- 0.34563 0.34672 0.34812 0.34959 0.35111 Eigenvalues --- 0.35473 0.35493 0.35517 0.35564 0.35642 Eigenvalues --- 0.35723 0.35737 0.35992 0.36082 0.36282 Eigenvalues --- 0.36942 0.40290 0.40815 0.42014 0.42685 Eigenvalues --- 0.43002 0.43474 0.44952 0.45771 0.46356 Eigenvalues --- 0.46757 0.46952 0.47417 0.47658 0.47820 Eigenvalues --- 0.48135 0.48997 0.49996 0.50451 0.51923 Eigenvalues --- 0.53024 0.53535 0.54921 0.56387 0.61165 Eigenvalues --- 0.64596 0.65404 1.28551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.26101996D-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: 0.87045 0.12955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 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3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 -0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D102 0.02608 -0.00000 -0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11734 0.00000 -0.00000 0.00000 0.00000 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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=-6.509909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717561 2.594868 2 9 0 -3.548891 -0.960081 1.777134 3 9 0 -6.994207 -0.946785 -1.385161 4 8 0 -0.814729 0.224357 -1.276487 5 7 0 -2.100921 2.015148 0.698684 6 7 0 1.550650 -1.061457 0.252429 7 7 0 -1.835338 2.723444 -0.423079 8 7 0 -3.641152 3.568920 0.632090 9 7 0 8.615228 1.015945 -1.665473 10 6 0 -1.510281 -0.227854 -0.142800 11 6 0 -0.881161 -1.590419 0.278634 12 6 0 -1.349946 0.812078 0.993784 13 6 0 -2.997592 -0.431972 -0.467435 14 6 0 -0.814162 -2.562897 -0.903301 15 6 0 0.484001 -1.421552 0.894139 16 6 0 -3.942759 -0.784162 0.493851 17 6 0 -3.470345 -0.264261 -1.768851 18 6 0 2.651115 -0.991308 1.079926 19 6 0 -5.287145 -0.962681 0.219528 20 6 0 -4.810671 -0.433987 -2.097314 21 6 0 -3.184601 2.525692 1.303085 22 6 0 2.406355 -1.310011 2.386948 23 6 0 -5.698069 -0.780118 -1.091689 24 6 0 3.944762 -0.575510 0.504430 25 6 0 -2.785599 3.642722 -0.415817 26 6 0 5.143234 -0.716468 1.214011 27 6 0 3.977296 -0.024154 -0.781801 28 6 0 6.345937 -0.306982 0.661208 29 6 0 5.175284 0.386741 -1.344863 30 6 0 6.365654 0.248556 -0.623083 31 6 0 7.609885 0.672905 -1.200433 32 1 0 -1.538162 -2.008873 1.046685 33 1 0 -0.293320 1.071695 1.084163 34 1 0 -1.708893 0.423938 1.946058 35 1 0 -0.148182 -2.172022 -1.673126 36 1 0 -1.807138 -2.710083 -1.334766 37 1 0 -0.434961 -3.531385 -0.568755 38 1 0 -0.996055 1.174875 -1.371496 39 1 0 -2.754120 -0.000321 -2.537213 40 1 0 -5.985246 -1.232273 1.001532 41 1 0 -5.166303 -0.301447 -3.111723 42 1 0 -3.592595 2.113062 2.214424 43 1 0 3.089859 -1.315455 3.222841 44 1 0 -2.856105 4.391366 -1.191376 45 1 0 5.145760 -1.161577 2.203034 46 1 0 3.049104 0.078019 -1.331645 47 1 0 7.270703 -0.420566 1.215370 48 1 0 5.193875 0.815578 -2.340393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605611 4.266514 6.290416 0.000000 5 N 5.066084 3.480181 6.087668 2.960156 0.000000 6 N 2.560480 5.323563 8.701116 3.096114 4.795687 7 N 5.960076 4.620125 6.403913 2.831145 1.352985 8 N 7.148089 4.672417 5.975271 4.776759 2.188824 9 N 9.352008 12.795391 15.734845 9.471115 11.019234 10 C 3.850963 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124038 6.368030 2.390864 3.829409 12 C 3.657706 2.930793 6.372649 2.405412 1.448594 13 C 5.008640 2.370848 4.132818 2.418724 2.855215 14 C 3.924694 4.151204 6.406010 2.812127 5.018028 15 C 1.746906 4.154137 7.832254 3.017836 4.304757 16 C 5.227046 1.353844 3.587265 3.733066 3.357151 17 C 6.243276 3.614462 3.609800 2.744716 3.627638 18 C 2.535912 6.239162 9.955444 4.363782 5.636131 19 C 6.532832 2.334024 2.342933 4.863088 4.387378 20 C 7.389343 4.108552 2.353285 4.132157 4.599849 21 C 5.930190 3.536671 5.813592 4.191256 1.341758 22 C 1.716892 5.996606 10.135645 5.113749 5.849997 23 C 7.487793 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610684 11.107179 5.144338 6.580238 25 C 7.092832 5.155332 6.302030 4.038601 2.088036 26 C 4.711249 8.713753 12.414757 6.525722 7.759193 27 C 4.967392 8.004224 11.026748 4.823897 6.579918 28 C 6.084898 9.978951 13.511344 7.437212 8.760315 29 C 6.286415 9.363334 12.242403 5.992604 7.731168 30 C 6.763063 10.272295 13.434860 7.210091 8.749332 31 C 8.194842 11.664083 14.694796 8.436889 9.985391 32 H 2.779299 2.382552 6.067151 3.302696 4.078057 33 H 3.339749 3.899623 7.421166 2.561741 2.075120 34 H 3.325768 2.308601 6.396127 3.350247 2.059509 35 H 4.385410 4.993787 6.960760 2.518778 5.193368 36 H 4.793119 3.972421 5.478818 3.098260 5.152576 37 H 3.834875 4.670264 7.097210 3.840666 5.928395 38 H 5.210791 4.581362 6.362347 0.972311 2.492476 39 H 6.448013 4.490700 4.494591 2.324037 3.867792 40 H 6.939640 2.571278 2.606877 5.834843 5.072026 41 H 8.342153 5.191410 2.595902 4.751922 5.411320 42 H 5.804307 3.104406 5.821566 4.844606 2.128883 43 H 2.454332 6.803629 11.093150 6.153112 6.663969 44 H 8.041752 6.158733 6.757019 4.640950 3.128744 45 H 4.446545 8.707408 12.660967 7.039553 8.054132 46 H 4.890847 7.367204 10.095602 3.866997 5.864936 47 H 6.788564 10.847593 14.509559 8.485251 9.696752 48 H 7.106889 9.825627 12.351831 6.130641 7.993060 6 7 8 9 10 6 N 0.000000 7 N 5.123154 0.000000 8 N 6.967018 2.255920 0.000000 9 N 7.609351 10.661775 12.728524 0.000000 10 C 3.196935 2.982344 4.422279 10.314626 0.000000 11 C 2.488813 4.473508 5.861848 10.037634 1.558840 12 C 3.531742 2.428256 3.602863 10.315906 1.548867 13 C 4.647683 3.362953 4.198840 11.763900 1.535951 14 C 3.030242 5.405443 6.924484 10.114466 2.552523 15 C 1.295839 4.929035 6.479997 8.866221 2.545057 16 C 5.505698 4.193481 4.365707 12.868804 2.575219 17 C 5.470967 3.662067 4.526253 12.153629 2.547002 18 C 1.378657 6.015536 7.783884 6.865634 4.403990 19 C 6.838587 5.090720 4.838895 14.168422 3.864707 20 C 6.810389 4.650273 4.984043 13.510868 3.841248 21 C 6.032753 2.199831 1.321740 12.260817 3.532130 22 C 2.313046 6.492840 7.965917 7.770604 4.786515 23 C 7.377651 5.257630 5.110426 14.436951 4.329314 24 C 2.455896 6.719593 8.645154 5.390219 5.504295 25 C 6.432644 1.322165 1.354816 11.766073 4.084401 26 C 3.735012 7.950693 9.791252 4.831918 6.808005 27 C 2.834474 6.439309 8.541079 4.834573 5.528410 28 C 4.871460 8.791611 10.712862 3.509026 7.897648 29 C 4.217416 7.447060 9.579361 3.511681 6.820518 30 C 5.066253 8.568625 10.617741 2.595390 7.904934 31 C 6.467856 9.696455 11.761415 1.159592 9.225366 32 H 3.327040 4.964206 5.975469 10.936026 2.141887 33 H 2.939786 2.716224 4.201010 9.323403 2.162234 34 H 3.962246 3.304016 3.918041 10.953589 2.197181 35 H 2.797703 5.326791 7.104454 9.325264 2.824358 36 H 4.063482 5.509554 6.830667 11.073318 2.769543 37 H 3.273765 6.411331 7.882641 10.187587 3.500153 38 H 3.758193 2.000490 4.091742 9.617091 1.934366 39 H 5.238240 3.568279 4.854976 11.447917 2.707789 40 H 7.574962 5.907533 5.355625 15.011371 4.726909 41 H 7.550668 5.241574 5.596603 13.919690 4.710246 42 H 6.354523 3.227528 2.150735 12.856447 3.920768 43 H 3.355149 7.339142 8.710661 7.736973 5.802732 44 H 7.158026 2.101002 2.148895 11.967026 4.924220 45 H 4.091419 8.409851 10.102242 5.634195 7.118824 46 H 2.460297 5.628636 7.797575 5.654457 4.721748 47 H 5.835838 9.771863 11.632918 3.488634 8.887487 48 H 4.849647 7.531659 9.719786 3.493039 7.131891 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860577 4.490289 17 C 3.557353 3.645100 1.394742 3.617763 4.905883 18 C 3.671236 4.389546 5.883457 4.290830 2.217207 19 C 4.450871 4.387571 2.448597 4.881498 5.828533 20 C 4.735347 4.804600 2.437983 4.682948 6.160975 21 C 4.826770 2.529446 3.452171 6.031655 5.404314 22 C 3.915530 4.533648 6.174229 4.771498 2.436466 23 C 5.073163 5.078431 2.793470 5.202532 6.524794 24 C 4.936654 5.495344 7.011519 5.345912 3.583926 25 C 5.612033 3.472841 4.080532 6.529465 6.168723 26 C 6.158900 6.674304 8.317526 6.586568 4.723125 27 C 5.213666 5.677279 6.993869 5.423841 4.118812 28 C 7.350137 7.783927 9.412279 7.668368 5.971501 29 C 6.574605 6.944697 8.260513 6.690950 5.503744 30 C 7.530686 7.903309 9.389233 7.715733 6.299608 31 C 8.911124 9.225645 10.690024 9.029024 7.717008 32 H 1.093918 2.827718 2.628519 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175111 2.618514 34 H 2.742823 1.089183 2.866753 4.223810 3.053056 35 H 2.164460 4.178696 3.549732 1.090386 2.748401 36 H 2.171207 4.246974 2.712791 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222263 2.418969 2.721293 3.771370 3.750347 39 H 3.737029 3.885826 2.128282 3.605538 4.927424 40 H 5.167450 5.066107 3.424095 5.669132 6.472906 41 H 5.614127 5.714868 3.422368 5.378886 7.016231 42 H 4.981459 2.865658 3.744809 6.269330 5.554753 43 H 4.951056 5.404346 7.173265 5.815715 3.496371 44 H 6.468623 4.455866 4.879416 7.253571 7.021089 45 H 6.341214 6.895781 8.601041 6.865398 4.848999 46 H 4.563296 5.029722 6.129395 4.699228 3.712490 47 H 8.288480 8.711148 10.405279 8.628058 6.867640 48 H 7.039473 7.344273 8.494968 7.041011 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623108 6.790905 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159600 6.817233 4.214680 4.792339 22 C 6.646171 7.273229 1.367401 8.000519 8.541750 23 C 2.365390 2.384830 8.629564 1.386173 1.385123 24 C 7.890287 7.761990 1.475672 9.244414 9.134917 25 C 4.665171 4.190954 7.298585 5.279312 4.852618 26 C 9.114739 9.126647 2.510811 10.480574 10.494040 27 C 8.058051 7.516600 2.481970 9.365542 8.895330 28 C 10.301116 10.112685 3.780918 11.659916 11.493279 29 C 9.374999 8.680465 3.761656 10.664459 10.047839 30 C 10.420049 9.915777 4.270281 11.745842 11.293779 31 C 11.766785 11.134311 5.706054 13.077646 12.501992 32 H 2.754565 3.834611 4.311216 3.979143 4.803572 33 H 4.136554 4.474143 3.595232 5.461187 5.726721 34 H 2.925503 4.168558 4.665059 4.208029 5.167777 35 H 4.584840 3.832164 4.099932 5.608349 4.993946 36 H 3.407916 2.989437 5.353591 4.192815 3.844906 37 H 4.580504 4.618213 4.323656 5.546470 5.574693 38 H 4.000051 2.889830 4.899353 5.051134 4.203159 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640077 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387756 4.640376 7.064567 4.038726 5.153858 43 H 7.562233 8.310131 2.211256 8.906096 9.565532 44 H 5.550396 4.731346 8.028790 6.047018 5.284419 45 H 9.255535 9.529864 2.741099 10.621647 10.869816 46 H 7.277496 6.543051 2.667870 8.542965 7.913561 47 H 11.242532 11.148996 4.656682 12.608931 12.527315 48 H 9.698979 8.749938 4.629152 10.934678 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866307 0.000000 23 C 4.793833 8.835349 0.000000 24 C 7.815569 2.539697 9.776178 0.000000 25 C 2.088440 7.703340 5.338614 7.996130 0.000000 26 C 8.937134 3.036211 11.083959 1.399896 9.193763 27 C 7.882971 3.763277 9.709800 1.399801 7.701733 28 C 9.963293 4.416396 12.180090 2.421225 10.007253 29 C 9.026318 4.946953 10.938715 2.420743 8.651024 30 C 10.005140 5.212049 12.116566 2.794832 9.762620 31 C 11.234828 6.624046 13.387485 4.230630 10.839812 32 H 4.831023 4.224208 4.836042 5.693069 5.969551 33 H 3.243692 3.828579 6.113498 4.583745 3.882213 34 H 2.647357 4.487341 5.156664 5.919544 4.135012 35 H 6.336101 4.873697 5.751236 4.903345 6.507537 36 H 6.022375 5.793521 4.350081 6.404951 6.493072 37 H 6.910317 4.663020 5.961816 5.391743 7.550941 38 H 3.710502 5.645968 5.099925 5.567281 3.194693 39 H 4.616702 7.252114 3.371122 7.379530 4.215812 40 H 4.696472 8.505551 2.160668 9.964111 6.001016 41 H 5.604497 9.412637 2.142998 9.806283 5.337802 42 H 1.080399 6.909023 4.871744 8.183169 3.147900 43 H 7.603205 1.079780 9.804562 2.944169 8.505549 44 H 3.132249 8.544214 5.901775 8.590541 1.080246 45 H 9.154277 2.749581 11.339724 2.161279 9.635670 46 H 7.196665 4.020907 8.792441 2.144872 6.898523 47 H 10.862850 5.081888 13.177285 3.404603 10.968149 48 H 9.295067 5.885248 11.078807 3.404178 8.681517 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807302 6.140257 8.074903 7.518566 8.387754 33 H 5.724553 4.787575 6.794070 6.022870 6.923451 34 H 6.984845 6.322559 8.189345 7.630428 8.475231 35 H 6.201071 4.735754 7.148502 5.915600 7.027933 36 H 7.666709 6.401536 8.731062 7.638366 8.720926 37 H 6.497558 5.640396 7.608559 6.886865 7.780698 38 H 6.924802 5.149721 7.760968 6.221518 7.457408 39 H 8.772272 6.956580 9.650647 8.027887 9.321808 40 H 11.142453 10.192746 12.370532 11.518863 12.544997 41 H 11.187974 9.439854 12.114731 10.513983 11.810244 42 H 9.236978 8.417144 10.346184 9.618961 10.521148 43 H 2.934371 4.300251 4.263922 5.301923 5.288486 44 H 9.791081 8.146161 10.496862 8.975733 10.125545 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.236448 3.322790 0.000000 34 H 9.838801 2.599344 1.779409 0.000000 35 H 8.276754 3.058763 4.259742 4.719461 0.000000 36 H 10.007146 2.497068 4.737584 4.538231 1.776550 37 H 9.099155 2.478859 4.892908 4.857136 1.774753 38 H 8.622264 4.034567 2.556315 3.475372 3.465773 39 H 10.471524 4.284526 4.507674 4.623009 3.500549 40 H 13.903451 4.514610 6.141100 4.682132 6.489086 41 H 12.955052 5.776770 6.575481 6.169361 5.545282 42 H 11.799613 4.751280 3.639664 2.544306 6.733422 43 H 6.629447 5.160917 4.660292 5.261528 5.932041 44 H 11.106934 6.907167 4.771390 5.186528 7.116389 45 H 4.584847 6.835925 5.985229 7.040324 6.638633 46 H 4.601286 5.572664 4.242090 5.788051 3.924529 47 H 2.673355 8.952501 7.710934 9.048769 8.151740 48 H 2.675252 8.047990 6.473214 8.134817 6.156994 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807089 0.000000 39 H 3.112148 4.660660 2.414700 0.000000 40 H 5.009870 6.209459 6.026413 4.947787 0.000000 41 H 4.499233 6.267758 4.753829 2.497872 4.296041 42 H 6.248787 7.041060 4.525598 5.267588 4.288024 43 H 6.833546 5.631243 6.633579 8.310228 9.343376 44 H 7.179935 8.307803 3.719952 4.594409 6.798948 45 H 7.953407 6.666577 7.480519 9.285826 11.195888 46 H 5.599697 5.074299 4.191419 5.927642 9.422317 47 H 9.703209 8.499267 8.807757 10.712402 13.282499 48 H 7.902895 7.329296 6.275594 7.992187 11.846303 41 42 43 44 45 41 H 0.000000 42 H 6.055927 0.000000 43 H 10.455579 7.578049 0.000000 44 H 5.572006 4.163240 9.349203 0.000000 45 H 11.632933 9.331787 2.300090 10.314409 0.000000 46 H 8.414605 7.799242 4.763064 7.314105 4.292613 47 H 13.168790 11.199492 4.723370 11.467316 2.457633 48 H 10.448731 9.981577 6.318050 8.883055 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629142 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516602672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7094860560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2212 2146. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000169 -0.000001885 -0.000001037 2 9 0.000000083 -0.000001195 -0.000000387 3 9 -0.000000074 0.000000912 -0.000000277 4 8 -0.000000028 0.000000807 0.000000280 5 7 -0.000000016 -0.000000488 0.000001314 6 7 -0.000000009 -0.000000205 -0.000000677 7 7 -0.000000107 0.000000222 0.000001967 8 7 0.000000140 -0.000000265 0.000002703 9 7 -0.000000150 0.000001154 0.000000444 10 6 -0.000000005 0.000000074 -0.000000049 11 6 -0.000000004 -0.000000175 -0.000001002 12 6 0.000000050 -0.000000704 0.000000673 13 6 -0.000000016 0.000000290 -0.000000020 14 6 -0.000000033 0.000000648 -0.000001573 15 6 0.000000088 -0.000000529 -0.000000997 16 6 0.000000088 -0.000000343 -0.000000331 17 6 -0.000000085 0.000001102 -0.000000017 18 6 0.000000091 -0.000000753 -0.000000683 19 6 -0.000000088 -0.000000142 -0.000000411 20 6 -0.000000046 0.000001361 -0.000000035 21 6 0.000000085 -0.000000839 0.000001961 22 6 0.000000085 -0.000001553 -0.000000967 23 6 -0.000000023 0.000000696 -0.000000179 24 6 -0.000000011 -0.000000385 -0.000000514 25 6 -0.000000068 0.000000084 0.000002508 26 6 -0.000000048 -0.000000842 -0.000000667 27 6 -0.000000045 0.000000471 -0.000000017 28 6 0.000000032 -0.000000500 -0.000000282 29 6 -0.000000216 0.000000933 0.000000042 30 6 -0.000000137 0.000000390 0.000000066 31 6 0.000000297 0.000000879 0.000000030 32 1 0.000000031 -0.000000762 -0.000001202 33 1 0.000000054 -0.000000730 0.000000804 34 1 0.000000072 -0.000001305 0.000000429 35 1 -0.000000053 0.000001097 -0.000001373 36 1 -0.000000052 0.000000868 -0.000001656 37 1 0.000000003 0.000000365 -0.000002272 38 1 -0.000000075 0.000000896 0.000000871 39 1 -0.000000124 0.000001627 0.000000167 40 1 0.000000055 -0.000000667 -0.000000495 41 1 -0.000000120 0.000002031 0.000000085 42 1 0.000000091 -0.000001495 0.000001644 43 1 0.000000117 -0.000002135 -0.000000921 44 1 -0.000000084 0.000000755 0.000003107 45 1 0.000000117 -0.000001468 -0.000000923 46 1 -0.000000038 0.000000891 -0.000000008 47 1 0.000000086 -0.000000794 -0.000000508 48 1 -0.000000075 0.000001604 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000089 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 26 DE= -2.73D-12 DEPred=-6.51D-12 R= 4.19D-01 Trust test= 4.19D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00161 0.00315 0.00364 0.00391 0.00648 Eigenvalues --- 0.00800 0.01018 0.01220 0.01435 0.01509 Eigenvalues --- 0.01738 0.01840 0.01988 0.02090 0.02102 Eigenvalues --- 0.02152 0.02162 0.02177 0.02194 0.02208 Eigenvalues --- 0.02211 0.02218 0.02229 0.02239 0.02250 Eigenvalues --- 0.02273 0.02277 0.02287 0.02318 0.02447 Eigenvalues --- 0.02510 0.02557 0.02688 0.02899 0.03862 Eigenvalues --- 0.04870 0.05012 0.05123 0.05576 0.05631 Eigenvalues --- 0.05687 0.05760 0.06226 0.06380 0.06760 Eigenvalues --- 0.08076 0.08145 0.08208 0.09302 0.12474 Eigenvalues --- 0.14711 0.14954 0.15799 0.15944 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16038 0.16067 0.16152 0.16337 0.17134 Eigenvalues --- 0.17703 0.19155 0.19944 0.21949 0.22213 Eigenvalues --- 0.22775 0.22964 0.23432 0.24021 0.24078 Eigenvalues --- 0.24228 0.24727 0.24916 0.24949 0.25072 Eigenvalues --- 0.25163 0.25397 0.25915 0.26760 0.27181 Eigenvalues --- 0.28233 0.28873 0.29487 0.30897 0.31244 Eigenvalues --- 0.31819 0.32701 0.33176 0.34298 0.34513 Eigenvalues --- 0.34555 0.34676 0.34819 0.34956 0.35120 Eigenvalues --- 0.35487 0.35491 0.35541 0.35567 0.35644 Eigenvalues --- 0.35728 0.35752 0.35998 0.36103 0.36278 Eigenvalues --- 0.36889 0.40364 0.40723 0.42043 0.42715 Eigenvalues --- 0.43272 0.43583 0.45081 0.45860 0.46221 Eigenvalues --- 0.46746 0.46983 0.47342 0.47661 0.47818 Eigenvalues --- 0.48095 0.48995 0.50003 0.50424 0.52081 Eigenvalues --- 0.52971 0.53535 0.54827 0.56297 0.61101 Eigenvalues --- 0.64524 0.65326 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.07488939D-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= 1.61433019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84781 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.258552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751539 -1.717612 2.594852 2 9 0 -3.548875 -0.960007 1.777157 3 9 0 -6.994228 -0.946752 -1.385096 4 8 0 -0.814734 0.224312 -1.276527 5 7 0 -2.100878 2.015146 0.698644 6 7 0 1.550642 -1.061481 0.252420 7 7 0 -1.835335 2.723409 -0.423149 8 7 0 -3.641091 3.568936 0.632078 9 7 0 8.615206 1.016059 -1.665400 10 6 0 -1.510276 -0.227874 -0.142823 11 6 0 -0.881169 -1.590442 0.278620 12 6 0 -1.349906 0.812074 0.993743 13 6 0 -2.997594 -0.431977 -0.467435 14 6 0 -0.814176 -2.562928 -0.903310 15 6 0 0.483993 -1.421585 0.894127 16 6 0 -3.942756 -0.784121 0.493875 17 6 0 -3.470359 -0.264303 -1.768850 18 6 0 2.651105 -0.991338 1.079919 19 6 0 -5.287148 -0.962625 0.219572 20 6 0 -4.810691 -0.434017 -2.097293 21 6 0 -3.184524 2.525719 1.303079 22 6 0 2.406347 -1.310055 2.386938 23 6 0 -5.698084 -0.780098 -1.091646 24 6 0 3.944750 -0.575518 0.504435 25 6 0 -2.785585 3.642699 -0.415870 26 6 0 5.143227 -0.716530 1.213996 27 6 0 3.977276 -0.024082 -0.781763 28 6 0 6.345928 -0.307015 0.661209 29 6 0 5.175262 0.386843 -1.344808 30 6 0 6.365636 0.248606 -0.623046 31 6 0 7.609865 0.672989 -1.200377 32 1 0 -1.538176 -2.008886 1.046671 33 1 0 -0.293275 1.071680 1.084092 34 1 0 -1.708834 0.423952 1.946031 35 1 0 -0.148187 -2.172064 -1.673133 36 1 0 -1.807151 -2.710103 -1.334780 37 1 0 -0.434989 -3.531418 -0.568755 38 1 0 -0.996073 1.174825 -1.371560 39 1 0 -2.754138 -0.000400 -2.537230 40 1 0 -5.985245 -1.232179 1.001592 41 1 0 -5.166333 -0.301505 -3.111703 42 1 0 -3.592483 2.113119 2.214447 43 1 0 3.089850 -1.315498 3.222832 44 1 0 -2.856115 4.391323 -1.191446 45 1 0 5.145758 -1.161706 2.202989 46 1 0 3.049080 0.078131 -1.331592 47 1 0 7.270698 -0.420639 1.215355 48 1 0 5.193847 0.815745 -2.340311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442538 0.000000 3 F 8.742489 4.676589 0.000000 4 O 4.605633 4.266512 6.290415 0.000000 5 N 5.066100 3.480147 6.087667 2.960161 0.000000 6 N 2.560480 5.323550 8.701116 3.096118 4.795659 7 N 5.960111 4.620078 6.403874 2.831142 1.352985 8 N 7.148096 4.672369 5.975279 4.776775 2.188824 9 N 9.352003 12.795346 15.734854 9.471106 11.019135 10 C 3.850973 2.894517 5.668665 1.404826 2.467390 11 C 2.836695 3.124054 6.368028 2.390864 3.829410 12 C 3.657722 2.930779 6.372653 2.405411 1.448594 13 C 5.008638 2.370847 4.132817 2.418723 2.855215 14 C 3.924686 4.151245 6.406027 2.812116 5.018029 15 C 1.746906 4.154133 7.832248 3.017848 4.304752 16 C 5.227037 1.353843 3.587264 3.733066 3.357133 17 C 6.243271 3.614462 3.609800 2.744717 3.627657 18 C 2.535911 6.239140 9.955437 4.363792 5.636103 19 C 6.532817 2.334024 2.342933 4.863087 4.387362 20 C 7.389333 4.108553 2.353285 4.132158 4.599864 21 C 5.930188 3.536635 5.813620 4.191270 1.341759 22 C 1.716892 5.996584 10.135632 5.113767 5.849989 23 C 7.487779 3.589080 1.339356 4.989001 4.894734 24 C 3.983820 7.610655 11.107177 5.144341 6.580188 25 C 7.092858 5.155277 6.301994 4.038608 2.088036 26 C 4.711247 8.713728 12.414753 6.525733 7.759169 27 C 4.967389 8.004185 11.026751 4.823884 6.579818 28 C 6.084895 9.978921 13.511343 7.437218 8.760272 29 C 6.286412 9.363291 12.242409 5.992589 7.731059 30 C 6.763059 10.272256 13.434864 7.210086 8.749250 31 C 8.194838 11.664041 14.694802 8.436882 9.985299 32 H 2.779299 2.382575 6.067134 3.302695 4.078062 33 H 3.339788 3.899617 7.421167 2.561732 2.075121 34 H 3.325763 2.308595 6.396142 3.350247 2.059508 35 H 4.385399 4.993822 6.960793 2.518770 5.193367 36 H 4.793114 3.972479 5.478841 3.098238 5.152579 37 H 3.834860 4.670304 7.097220 3.840659 5.928395 38 H 5.210831 4.581345 6.362322 0.972311 2.492484 39 H 6.448012 4.490700 4.494592 2.324039 3.867823 40 H 6.939624 2.571280 2.606875 5.834842 5.072003 41 H 8.342142 5.191411 2.595903 4.751923 5.411342 42 H 5.804286 3.104388 5.821631 4.844624 2.128884 43 H 2.454333 6.803602 11.093133 6.153130 6.663960 44 H 8.041785 6.158673 6.756961 4.640954 3.128744 45 H 4.446543 8.707390 12.660956 7.039570 8.054140 46 H 4.890843 7.367160 10.095607 3.866970 5.864806 47 H 6.788563 10.847566 14.509557 8.485261 9.696725 48 H 7.106886 9.825579 12.351841 6.130617 7.992922 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609355 10.661709 12.728410 0.000000 10 C 3.196926 2.982334 4.422286 10.314601 0.000000 11 C 2.488813 4.473503 5.861850 10.037639 1.558840 12 C 3.531706 2.428257 3.602863 10.315819 1.548868 13 C 4.647678 3.362926 4.198848 11.763887 1.535951 14 C 3.030250 5.405431 6.924494 10.114503 2.552523 15 C 1.295840 4.929044 6.479992 8.866223 2.545058 16 C 5.505692 4.193438 4.365685 12.868781 2.575219 17 C 5.470967 3.662054 4.526293 12.153638 2.547002 18 C 1.378656 6.015539 7.783854 6.865633 4.403983 19 C 6.838583 5.090673 4.838875 14.168407 3.864706 20 C 6.810391 4.650251 4.984081 13.510883 3.841248 21 C 6.032718 2.199831 1.321740 12.260692 3.532140 22 C 2.313047 6.492865 7.965902 7.770597 4.786516 23 C 7.377650 5.257593 5.110435 14.436954 4.329314 24 C 2.455897 6.719578 8.645102 5.390218 5.504281 25 C 6.432635 1.322165 1.354816 11.765994 4.084397 26 C 3.735009 7.950708 9.791226 4.831917 6.807999 27 C 2.834482 6.439236 8.540975 4.834573 5.528381 28 C 4.871458 8.791608 10.712815 3.509025 7.897637 29 C 4.217422 7.446977 9.579242 3.511682 6.820488 30 C 5.066255 8.568579 10.617651 2.595390 7.904912 31 C 6.467858 9.696397 11.761310 1.159592 9.225342 32 H 3.327042 4.964201 5.975470 10.936032 2.141887 33 H 2.939742 2.716236 4.201009 9.323296 2.162233 34 H 3.962198 3.304017 3.918037 10.953485 2.197183 35 H 2.797707 5.326781 7.104468 9.325301 2.824360 36 H 4.063487 5.509530 6.830681 11.073352 2.769541 37 H 3.273782 6.411321 7.882647 10.187650 3.500153 38 H 3.758209 2.000490 4.091755 9.617080 1.934364 39 H 5.238241 3.568287 4.855035 11.447937 2.707789 40 H 7.574958 5.907480 5.355587 15.011349 4.726909 41 H 7.550671 5.241562 5.596657 13.919719 4.710246 42 H 6.354476 3.227528 2.150735 12.856299 3.920785 43 H 3.355149 7.339168 8.710641 7.736958 5.802733 44 H 7.158026 2.101001 2.148895 11.966965 4.924213 45 H 4.091409 8.409898 10.102250 5.634196 7.118824 46 H 2.460311 5.628523 7.797442 5.654458 4.721708 47 H 5.835835 9.771877 11.632888 3.488632 8.887481 48 H 4.849657 7.531540 9.719634 3.493040 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529344 0.000000 14 C 1.532049 3.908510 3.081923 0.000000 15 C 1.506994 2.891771 3.867120 2.493729 0.000000 16 C 3.173295 3.085543 1.393360 3.860607 4.490286 17 C 3.557342 3.645110 1.394742 3.617754 4.905879 18 C 3.671235 4.389511 5.883450 4.290835 2.217207 19 C 4.450875 4.387570 2.448596 4.881527 5.828528 20 C 4.735338 4.804610 2.437983 4.682947 6.160971 21 C 4.826774 2.529445 3.452192 6.031669 5.404301 22 C 3.915531 4.533636 6.174224 4.771497 2.436466 23 C 5.073160 5.078436 2.793470 5.202549 6.524790 24 C 4.936655 5.495291 7.011510 5.345926 3.583927 25 C 5.612030 3.472841 4.080514 6.529460 6.168728 26 C 6.158896 6.674273 8.317520 6.586564 4.723122 27 C 5.213673 5.677187 6.993854 5.423885 4.118816 28 C 7.350136 7.783881 9.412272 7.668374 5.971499 29 C 6.574612 6.944599 8.260497 6.690996 5.503748 30 C 7.530689 7.903233 9.389221 7.715761 6.299609 31 C 8.911128 9.225563 10.690011 9.029057 7.717009 32 H 1.093918 2.827731 2.628508 2.152572 2.111246 33 H 2.842763 1.091800 3.461439 4.175102 2.618511 34 H 2.742822 1.089183 2.866764 4.223814 3.053031 35 H 2.164459 4.178689 3.549751 1.090386 2.748398 36 H 2.171207 4.246978 2.712803 1.092624 3.446396 37 H 2.164373 4.705784 4.022902 1.092559 2.726894 38 H 3.222266 2.418977 2.721276 3.771358 3.750370 39 H 3.737012 3.885840 2.128281 3.605509 4.927420 40 H 5.167459 5.066103 3.424095 5.669171 6.472903 41 H 5.614114 5.714880 3.422368 5.378876 7.016226 42 H 4.981467 2.865656 3.744850 6.269355 5.554731 43 H 4.951057 5.404334 7.173259 5.815715 3.496371 44 H 6.468618 4.455866 4.879389 7.253560 7.021099 45 H 6.341204 6.895776 8.601037 6.865372 4.848991 46 H 4.563307 5.029606 6.129375 4.699294 3.712498 47 H 8.288477 8.711115 10.405274 8.628055 6.867638 48 H 7.039485 7.344156 8.494950 7.041075 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623095 6.790905 0.000000 19 C 1.383653 2.782481 7.984790 0.000000 20 C 2.755001 1.390384 8.129187 2.423696 0.000000 21 C 3.490668 4.159648 6.817188 4.214683 4.792388 22 C 6.646156 7.273228 1.367401 8.000502 8.541745 23 C 2.365390 2.384829 8.629558 1.386174 1.385123 24 C 7.890271 7.761993 1.475672 9.244401 9.134920 25 C 4.665127 4.190959 7.298581 5.279262 4.852612 26 C 9.114726 9.126650 2.510810 10.480561 10.494043 27 C 8.058028 7.516603 2.481970 9.365527 8.895338 28 C 10.301099 10.112690 3.780917 11.659903 11.493286 29 C 9.374975 8.680470 3.761655 10.664444 10.047851 30 C 10.420027 9.915782 4.270280 11.745827 11.293789 31 C 11.766762 11.134318 5.706052 13.077631 12.502005 32 H 2.754566 3.834587 4.311216 3.979138 4.803548 33 H 4.136551 4.474147 3.595196 5.461186 5.726725 34 H 2.925509 4.168574 4.665004 4.208038 5.167794 35 H 4.584873 3.832172 4.099932 5.608386 4.993963 36 H 3.407960 2.989417 5.353594 4.192859 3.844899 37 H 4.580530 4.618197 4.323669 5.546495 5.574683 38 H 4.000032 2.889813 4.899379 5.051111 4.203139 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151813 3.864815 8.640063 1.082384 3.408772 41 H 3.838000 2.163554 8.897072 3.398392 1.083083 42 H 3.387781 4.640443 7.064502 4.038764 5.153934 43 H 7.562215 8.310128 2.211255 8.906075 9.565525 44 H 5.550343 4.731336 8.028798 6.046954 5.284395 45 H 9.255524 9.529864 2.741096 10.621633 10.869813 46 H 7.277470 6.543052 2.667871 8.542949 7.913570 47 H 11.242518 11.149002 4.656682 12.608919 12.527322 48 H 9.698952 8.749944 4.629153 10.934662 10.085224 21 22 23 24 25 21 C 0.000000 22 C 6.866276 0.000000 23 C 4.793862 8.835338 0.000000 24 C 7.815502 2.539695 9.776175 0.000000 25 C 2.088440 7.703354 5.338582 7.996108 0.000000 26 C 8.937089 3.036211 11.083955 1.399896 9.193770 27 C 7.882857 3.763271 9.709799 1.399801 7.701653 28 C 9.963228 4.416394 12.180088 2.421224 10.007241 29 C 9.026191 4.946947 10.938715 2.420743 8.650931 30 C 10.005037 5.212044 12.116566 2.794831 9.762563 31 C 11.234711 6.624039 13.387486 4.230628 10.839742 32 H 4.831030 4.224209 4.836027 5.693070 5.969545 33 H 3.243687 3.828580 6.113499 4.583680 3.882220 34 H 2.647353 4.487303 5.156679 5.919473 4.135010 35 H 6.336115 4.873692 5.751266 4.903356 6.507538 36 H 6.022399 5.793521 4.350103 6.404962 6.493060 37 H 6.910327 4.663021 5.961824 5.391772 7.550936 38 H 3.710516 5.646007 5.099901 5.567296 3.194699 39 H 4.616761 7.252119 3.371122 7.379539 4.215842 40 H 4.696459 8.505531 2.160668 9.964095 6.000955 41 H 5.604556 9.412635 2.142998 9.806293 5.337810 42 H 1.080399 6.908967 4.871808 8.183080 3.147899 43 H 7.603168 1.079780 9.804547 2.944165 8.505563 44 H 3.132249 8.544240 5.901724 8.590535 1.080246 45 H 9.154264 2.749585 11.339716 2.161278 9.635711 46 H 7.196527 4.020899 8.792440 2.144873 6.898406 47 H 10.862799 5.081888 13.177283 3.404603 10.968156 48 H 9.294912 5.885241 11.078810 3.404178 8.681387 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140263 8.074903 7.518573 8.387757 33 H 5.724520 4.787454 6.794016 6.022745 6.923357 34 H 6.984792 6.322455 8.189278 7.630319 8.475138 35 H 6.201061 4.735801 7.148503 5.915649 7.027960 36 H 7.666704 6.401573 8.731066 7.638407 8.720950 37 H 6.497561 5.640467 7.608576 6.886940 7.780748 38 H 6.924834 5.149703 7.760991 6.221495 7.457406 39 H 8.772281 6.956592 9.650660 8.027902 9.321823 40 H 11.142437 10.192727 12.370515 11.518843 12.544977 41 H 11.187982 9.439871 12.114745 10.514006 11.810264 42 H 9.236907 8.417016 10.346092 9.618818 10.521022 43 H 2.934372 4.300239 4.263918 5.301909 5.288475 44 H 9.791108 8.146096 10.496871 8.975655 10.125506 45 H 1.084571 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871998 1.084061 3.405484 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236345 3.322810 0.000000 34 H 9.838702 2.599360 1.779409 0.000000 35 H 8.276786 3.058763 4.259720 4.719456 0.000000 36 H 10.007176 2.497071 4.737578 4.538247 1.776550 37 H 9.099212 2.478856 4.892903 4.857138 1.774753 38 H 8.622256 4.034567 2.556324 3.475378 3.465765 39 H 10.471542 4.284498 4.507679 4.623026 3.500539 40 H 13.903430 4.514613 6.141099 4.682139 6.489129 41 H 12.955077 5.776742 6.575486 6.169381 5.545293 42 H 11.799474 4.751294 3.639652 2.544301 6.733442 43 H 6.629434 5.160919 4.660296 5.261489 5.932036 44 H 11.106882 6.907156 4.771399 5.186526 7.116386 45 H 4.584848 6.835917 5.985234 7.040296 6.638599 46 H 4.601286 5.572674 4.241934 5.787931 3.924607 47 H 2.673354 8.952500 7.710898 9.048714 8.151730 48 H 2.675252 8.048001 6.473063 8.134693 6.157065 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968862 4.807082 0.000000 39 H 3.112099 4.660626 2.414691 0.000000 40 H 5.009927 6.209496 6.026389 4.947787 0.000000 41 H 4.499211 6.267738 4.753811 2.497872 4.296041 42 H 6.248831 7.041078 4.525615 5.267658 4.288047 43 H 6.833547 5.631245 6.633619 8.310234 9.343350 44 H 7.179911 8.307793 3.719954 4.594427 6.798871 45 H 7.953382 6.666547 7.480566 9.285832 11.195872 46 H 5.599753 5.074397 4.191371 5.927653 9.422297 47 H 9.703205 8.499271 8.807789 10.712415 13.282482 48 H 7.902953 7.329395 6.275549 7.992204 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.056012 0.000000 43 H 10.455575 7.577982 0.000000 44 H 5.571995 4.163239 9.349232 0.000000 45 H 11.632932 9.331745 2.300106 10.314470 0.000000 46 H 8.414625 7.799097 4.763049 7.313999 4.292612 47 H 13.168803 11.199412 4.723370 11.467346 2.457635 48 H 10.448761 9.981412 6.318034 8.882935 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832968 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7534588589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7112846145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000005 0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1296 818. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000001739 -0.000000865 2 9 0.000000167 -0.000001288 -0.000000280 3 9 -0.000000373 0.000000871 -0.000000420 4 8 -0.000000354 0.000000839 0.000000161 5 7 -0.000000455 -0.000000588 0.000001421 6 7 -0.000000351 -0.000000073 -0.000000516 7 7 -0.000000360 0.000000335 0.000002127 8 7 -0.000000165 -0.000000664 0.000002328 9 7 -0.000000176 0.000001018 0.000000369 10 6 0.000000140 0.000000312 -0.000000108 11 6 0.000000354 -0.000000355 -0.000000810 12 6 0.000000218 -0.000000879 0.000000476 13 6 -0.000000110 0.000000162 0.000000388 14 6 -0.000000116 0.000000716 -0.000001402 15 6 0.000000111 -0.000000479 -0.000001418 16 6 0.000000474 -0.000000137 -0.000000715 17 6 -0.000000197 0.000001215 -0.000000148 18 6 0.000000554 -0.000000699 -0.000000493 19 6 -0.000000635 -0.000000215 -0.000000759 20 6 0.000000019 0.000001389 -0.000000118 21 6 0.000000406 -0.000000815 0.000002077 22 6 -0.000000084 -0.000001567 -0.000001162 23 6 0.000000446 0.000000620 0.000000343 24 6 -0.000000143 -0.000000338 -0.000000547 25 6 0.000000495 0.000000504 0.000002441 26 6 -0.000000174 -0.000000716 -0.000000773 27 6 0.000000005 0.000000357 0.000000207 28 6 0.000000077 -0.000000285 -0.000000808 29 6 0.000000095 0.000000923 0.000000161 30 6 -0.000000067 0.000000262 0.000000163 31 6 0.000000098 0.000000950 0.000000239 32 1 -0.000000018 -0.000000737 -0.000001109 33 1 0.000000070 -0.000000699 0.000000827 34 1 0.000000024 -0.000001394 0.000000426 35 1 -0.000000085 0.000001049 -0.000001389 36 1 -0.000000102 0.000000842 -0.000001709 37 1 0.000000015 0.000000282 -0.000002318 38 1 0.000000167 0.000000929 0.000000973 39 1 -0.000000080 0.000001706 0.000000202 40 1 0.000000174 -0.000000709 -0.000000453 41 1 -0.000000117 0.000002040 0.000000123 42 1 0.000000017 -0.000001603 0.000001608 43 1 0.000000099 -0.000002251 -0.000000889 44 1 -0.000000149 0.000000834 0.000003139 45 1 0.000000167 -0.000001490 -0.000000862 46 1 -0.000000120 0.000000896 -0.000000069 47 1 0.000000016 -0.000000846 -0.000000502 48 1 -0.000000097 0.000001518 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000000882 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 0.000000109 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 27 DE= -1.36D-12 DEPred=-6.26D-11 R= 2.18D-02 Trust test= 2.18D-02 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00165 0.00319 0.00322 0.00465 0.00588 Eigenvalues --- 0.00785 0.01011 0.01245 0.01430 0.01514 Eigenvalues --- 0.01755 0.01834 0.01966 0.02089 0.02102 Eigenvalues --- 0.02152 0.02161 0.02178 0.02194 0.02208 Eigenvalues --- 0.02212 0.02218 0.02222 0.02230 0.02251 Eigenvalues --- 0.02275 0.02279 0.02287 0.02319 0.02436 Eigenvalues --- 0.02518 0.02547 0.02728 0.02900 0.03864 Eigenvalues --- 0.04839 0.04986 0.05123 0.05582 0.05632 Eigenvalues --- 0.05695 0.05783 0.06283 0.06402 0.06863 Eigenvalues --- 0.08060 0.08145 0.08247 0.09320 0.12511 Eigenvalues --- 0.14412 0.15011 0.15836 0.15932 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16020 Eigenvalues --- 0.16031 0.16069 0.16145 0.16366 0.17109 Eigenvalues --- 0.17605 0.19115 0.20011 0.21921 0.22220 Eigenvalues --- 0.22727 0.22945 0.23465 0.23983 0.24078 Eigenvalues --- 0.24256 0.24737 0.24897 0.24987 0.25036 Eigenvalues --- 0.25159 0.25447 0.25914 0.26717 0.27214 Eigenvalues --- 0.28263 0.28951 0.29514 0.30834 0.31381 Eigenvalues --- 0.31855 0.32588 0.33184 0.34291 0.34515 Eigenvalues --- 0.34560 0.34674 0.34818 0.34962 0.35131 Eigenvalues --- 0.35484 0.35494 0.35534 0.35563 0.35650 Eigenvalues --- 0.35728 0.35750 0.35987 0.36091 0.36279 Eigenvalues --- 0.36877 0.40255 0.40747 0.42026 0.42696 Eigenvalues --- 0.43227 0.43512 0.45034 0.45852 0.46405 Eigenvalues --- 0.46775 0.47009 0.47317 0.47669 0.47832 Eigenvalues --- 0.48121 0.49168 0.50073 0.50548 0.52018 Eigenvalues --- 0.53011 0.53532 0.54863 0.56454 0.61118 Eigenvalues --- 0.64565 0.65407 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.64350502D-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= 1.65034484D-03 Quartic linear search produced a step of -0.54531. Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84781 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 0.00000 -0.00000 1.93313 A22 1.89768 0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 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0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 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 0.000032 0.000004 NO Predicted change in Energy=-2.067949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717614 2.594854 2 9 0 -3.548880 -0.960050 1.777146 3 9 0 -6.994223 -0.946758 -1.385118 4 8 0 -0.814733 0.224324 -1.276512 5 7 0 -2.100889 2.015145 0.698656 6 7 0 1.550642 -1.061473 0.252424 7 7 0 -1.835322 2.723421 -0.423123 8 7 0 -3.641092 3.568944 0.632083 9 7 0 8.615205 1.016035 -1.665429 10 6 0 -1.510279 -0.227871 -0.142815 11 6 0 -0.881168 -1.590439 0.278623 12 6 0 -1.349922 0.812070 0.993759 13 6 0 -2.997594 -0.431978 -0.467435 14 6 0 -0.814175 -2.562920 -0.903309 15 6 0 0.483994 -1.421580 0.894129 16 6 0 -3.942757 -0.784144 0.493865 17 6 0 -3.470357 -0.264281 -1.768849 18 6 0 2.651107 -0.991333 1.079921 19 6 0 -5.287148 -0.962651 0.219556 20 6 0 -4.810687 -0.433997 -2.097297 21 6 0 -3.184542 2.525717 1.303079 22 6 0 2.406349 -1.310057 2.386939 23 6 0 -5.698081 -0.780102 -1.091659 24 6 0 3.944752 -0.575516 0.504434 25 6 0 -2.785566 3.642716 -0.415849 26 6 0 5.143224 -0.716479 1.214012 27 6 0 3.977282 -0.024132 -0.781786 28 6 0 6.345925 -0.306970 0.661218 29 6 0 5.175267 0.386787 -1.344837 30 6 0 6.365637 0.248597 -0.623059 31 6 0 7.609865 0.672972 -1.200398 32 1 0 -1.538172 -2.008887 1.046675 33 1 0 -0.293293 1.071675 1.084124 34 1 0 -1.708863 0.423941 1.946039 35 1 0 -0.148193 -2.172051 -1.673135 36 1 0 -1.807152 -2.710101 -1.334774 37 1 0 -0.434980 -3.531410 -0.568760 38 1 0 -0.996057 1.174841 -1.371531 39 1 0 -2.754136 -0.000360 -2.537221 40 1 0 -5.985245 -1.232223 1.001570 41 1 0 -5.166327 -0.301467 -3.111706 42 1 0 -3.592520 2.113107 2.214435 43 1 0 3.089853 -1.315510 3.222832 44 1 0 -2.856078 4.391351 -1.191417 45 1 0 5.145754 -1.161609 2.203026 46 1 0 3.049089 0.078046 -1.331628 47 1 0 7.270691 -0.420558 1.215379 48 1 0 5.193854 0.815648 -2.340358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442541 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605629 4.266513 6.290416 0.000000 5 N 5.066104 3.480173 6.087668 2.960157 0.000000 6 N 2.560480 5.323550 8.701116 3.096114 4.795662 7 N 5.960104 4.620110 6.403898 2.831141 1.352985 8 N 7.148105 4.672416 5.975295 4.776769 2.188824 9 N 9.352007 12.795358 15.734846 9.471103 11.019155 10 C 3.850973 2.894517 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368030 2.390863 3.829410 12 C 3.657725 2.930788 6.372650 2.405411 1.448595 13 C 5.008642 2.370848 4.132818 2.418724 2.855216 14 C 3.924685 4.151222 6.406022 2.812119 5.018028 15 C 1.746906 4.154131 7.832251 3.017843 4.304754 16 C 5.227042 1.353844 3.587265 3.733066 3.357147 17 C 6.243277 3.614462 3.609800 2.744717 3.627645 18 C 2.535912 6.239145 9.955441 4.363788 5.636110 19 C 6.532824 2.334025 2.342933 4.863088 4.387374 20 C 7.389340 4.108552 2.353286 4.132158 4.599854 21 C 5.930202 3.536673 5.813618 4.191264 1.341758 22 C 1.716892 5.996591 10.135638 5.113763 5.849997 23 C 7.487787 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610662 11.107178 5.144337 6.580198 25 C 7.092856 5.155321 6.302028 4.038605 2.088036 26 C 4.711249 8.713731 12.414755 6.525724 7.759158 27 C 4.967391 8.004198 11.026748 4.823888 6.579857 28 C 6.084897 9.978926 13.511342 7.437210 8.760267 29 C 6.286414 9.363305 12.242404 5.992592 7.731096 30 C 6.763062 10.272266 13.434860 7.210083 8.749267 31 C 8.194842 11.664052 14.694796 8.436879 9.985318 32 H 2.779297 2.382560 6.067143 3.302696 4.078063 33 H 3.339778 3.899620 7.421166 2.561739 2.075120 34 H 3.325780 2.308597 6.396129 3.350247 2.059509 35 H 4.385403 4.993801 6.960777 2.518769 5.193363 36 H 4.793111 3.972447 5.478834 3.098248 5.152579 37 H 3.834859 4.670283 7.097221 3.840660 5.928395 38 H 5.210816 4.581357 6.362340 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324038 3.867802 40 H 6.939629 2.571278 2.606877 5.834842 5.072019 41 H 8.342150 5.191410 2.595903 4.751922 5.411327 42 H 5.804310 3.104419 5.821609 4.844617 2.128883 43 H 2.454331 6.803611 11.093141 6.153128 6.663972 44 H 8.041779 6.158720 6.757009 4.640952 3.128744 45 H 4.446546 8.707391 12.660963 7.039560 8.054112 46 H 4.890846 7.367178 10.095603 3.866983 5.864868 47 H 6.788564 10.847568 14.509557 8.485250 9.696708 48 H 7.106888 9.825596 12.351833 6.130624 7.992976 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966994 2.255919 0.000000 9 N 7.609352 10.661707 12.728421 0.000000 10 C 3.196927 2.982339 4.422289 10.314604 0.000000 11 C 2.488813 4.473505 5.861856 10.037636 1.558840 12 C 3.531715 2.428256 3.602864 10.315844 1.548867 13 C 4.647678 3.362942 4.198858 11.763887 1.535951 14 C 3.030251 5.405434 6.924496 10.114492 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505691 4.193466 4.365717 12.868784 2.575219 17 C 5.470968 3.662059 4.526283 12.153629 2.547002 18 C 1.378657 6.015528 7.783858 6.865634 4.403985 19 C 6.838583 5.090703 4.838908 14.168408 3.864707 20 C 6.810391 4.650263 4.984075 13.510873 3.841248 21 C 6.032726 2.199831 1.321740 12.260718 3.532140 22 C 2.313046 6.492855 7.965910 7.770603 4.786518 23 C 7.377650 5.257616 5.110450 14.436948 4.329314 24 C 2.455896 6.719568 8.645106 5.390220 5.504284 25 C 6.432627 1.322165 1.354816 11.765988 4.084403 26 C 3.735012 7.950674 9.791205 4.831918 6.807996 27 C 2.834475 6.439258 8.541009 4.834573 5.528392 28 C 4.871460 8.791579 10.712799 3.509026 7.897636 29 C 4.217417 7.446997 9.579275 3.511681 6.820497 30 C 5.066254 8.568573 10.617660 2.595391 7.904916 31 C 6.467857 9.696393 11.761320 1.159592 9.225346 32 H 3.327041 4.964206 5.975480 10.936029 2.141888 33 H 2.939752 2.716231 4.201006 9.323329 2.162234 34 H 3.962217 3.304017 3.918040 10.953522 2.197182 35 H 2.797714 5.326779 7.104463 9.325293 2.824357 36 H 4.063490 5.509543 6.830686 11.073344 2.769543 37 H 3.273779 6.411324 7.882653 10.187629 3.500153 38 H 3.758191 2.000486 4.091749 9.617065 1.934365 39 H 5.238243 3.568278 4.855009 11.447925 2.707789 40 H 7.574957 5.907515 5.355631 15.011352 4.726909 41 H 7.550672 5.241567 5.596640 13.919704 4.710246 42 H 6.354491 3.227528 2.150735 12.856339 3.920782 43 H 3.355149 7.339162 8.710654 7.736970 5.802736 44 H 7.158012 2.101002 2.148895 11.966945 4.924221 45 H 4.091418 8.409847 10.102210 5.634196 7.118820 46 H 2.460298 5.628575 7.797502 5.654458 4.721726 47 H 5.835838 9.771835 11.632857 3.488634 8.887476 48 H 4.849649 7.531580 9.719686 3.493040 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860592 4.490286 17 C 3.557350 3.645103 1.394742 3.617762 4.905883 18 C 3.671236 4.389524 5.883453 4.290836 2.217207 19 C 4.450873 4.387570 2.448597 4.881514 5.828529 20 C 4.735344 4.804603 2.437983 4.682951 6.160975 21 C 4.826778 2.529446 3.452191 6.031668 5.404309 22 C 3.915530 4.533646 6.174227 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202543 6.524792 24 C 4.936655 5.495307 7.011512 5.345924 3.583926 25 C 5.612035 3.472842 4.080533 6.529466 6.168725 26 C 6.158900 6.674273 8.317519 6.586577 4.723125 27 C 5.213667 5.677226 6.993858 5.423862 4.118812 28 C 7.350139 7.783886 9.412270 7.668382 5.971501 29 C 6.574606 6.944637 8.260500 6.690974 5.503744 30 C 7.530688 7.903255 9.389222 7.715754 6.299608 31 C 8.911126 9.225587 10.690011 9.029048 7.717009 32 H 1.093918 2.827726 2.628513 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175104 2.618510 34 H 2.742824 1.089183 2.866755 4.223813 3.053045 35 H 2.164460 4.178690 3.549740 1.090386 2.748402 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164373 4.705784 4.022902 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771362 3.750356 39 H 3.737023 3.885830 2.128282 3.605528 4.927425 40 H 5.167453 5.066104 3.424095 5.669152 6.472902 41 H 5.614122 5.714871 3.422368 5.378886 7.016231 42 H 4.981470 2.865658 3.744838 6.269351 5.554745 43 H 4.951056 5.404347 7.173264 5.815712 3.496370 44 H 6.468624 4.455867 4.879413 7.253569 7.021093 45 H 6.341215 6.895763 8.601037 6.865402 4.848999 46 H 4.563296 5.029663 6.129383 4.699252 3.712490 47 H 8.288482 8.711111 10.405271 8.628071 6.867641 48 H 7.039475 7.344205 8.494953 7.041040 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490687 4.159630 6.817202 4.214698 4.792370 22 C 6.646162 7.273231 1.367401 8.000509 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761992 1.475672 9.244404 9.134919 25 C 4.665165 4.190964 7.298572 5.279305 4.852626 26 C 9.114727 9.126649 2.510811 10.480563 10.494042 27 C 8.058035 7.516601 2.481969 9.365531 8.895334 28 C 10.301101 10.112687 3.780918 11.659904 11.493282 29 C 9.374981 8.680466 3.761655 10.664447 10.047843 30 C 10.420031 9.915778 4.270281 11.745829 11.293783 31 C 11.766766 11.134312 5.706054 13.077632 12.501997 32 H 2.754564 3.834600 4.311216 3.979140 4.803561 33 H 4.136552 4.474145 3.595207 5.461186 5.726722 34 H 2.925502 4.168561 4.665029 4.208029 5.167780 35 H 4.584854 3.832169 4.099939 5.608367 4.993956 36 H 3.407938 2.989433 5.353596 4.192839 3.844908 37 H 4.580518 4.618209 4.323664 5.546486 5.574694 38 H 4.000046 2.889827 4.899360 5.051128 4.203154 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387785 4.640414 7.064527 4.038761 5.153901 43 H 7.562223 8.310133 2.211256 8.906083 9.565531 44 H 5.550386 4.731350 8.028782 6.047006 5.284420 45 H 9.255525 9.529866 2.741098 10.621637 10.869817 46 H 7.277479 6.543052 2.667870 8.542954 7.913566 47 H 11.242517 11.148997 4.656682 12.608919 12.527318 48 H 9.698959 8.749938 4.629152 10.934665 10.085214 21 22 23 24 25 21 C 0.000000 22 C 6.866293 0.000000 23 C 4.793859 8.835344 0.000000 24 C 7.815517 2.539696 9.776175 0.000000 25 C 2.088440 7.703348 5.338613 7.996097 0.000000 26 C 8.937083 3.036211 11.083956 1.399896 9.193734 27 C 7.882900 3.763276 9.709798 1.399801 7.701675 28 C 9.963227 4.416395 12.180087 2.421225 10.007208 29 C 9.026233 4.946952 10.938712 2.420743 8.650951 30 C 10.005059 5.212048 12.116563 2.794832 9.762556 31 C 11.234736 6.624044 13.387482 4.230630 10.839736 32 H 4.831036 4.224207 4.836034 5.693069 5.969555 33 H 3.243687 3.828582 6.113498 4.583699 3.882215 34 H 2.647355 4.487328 5.156666 5.919501 4.135011 35 H 6.336110 4.873697 5.751251 4.903359 6.507536 36 H 6.022397 5.793519 4.350096 6.404962 6.493074 37 H 6.910330 4.663016 5.961825 5.391763 7.550942 38 H 3.710508 5.645988 5.099918 5.567277 3.194696 39 H 4.616732 7.252121 3.371122 7.379537 4.215829 40 H 4.696484 8.505537 2.160668 9.964098 6.001005 41 H 5.604531 9.412639 2.142998 9.806290 5.337814 42 H 1.080399 6.908997 4.871786 8.183108 3.147900 43 H 7.603191 1.079780 9.804554 2.944169 8.505560 44 H 3.132249 8.544227 5.901767 8.590515 1.080246 45 H 9.154240 2.749581 11.339720 2.161279 9.635657 46 H 7.196591 4.020906 8.792439 2.144872 6.898458 47 H 10.862786 5.081887 13.177281 3.404603 10.968108 48 H 9.294971 5.885247 11.078805 3.404178 8.681428 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807303 6.140257 8.074905 7.518567 8.387756 33 H 5.724516 4.787506 6.794021 6.022795 6.923386 34 H 6.984806 6.322503 8.189298 7.630366 8.475173 35 H 6.201081 4.735779 7.148517 5.915628 7.027957 36 H 7.666718 6.401555 8.731075 7.638389 8.720946 37 H 6.497574 5.640429 7.608582 6.886903 7.780731 38 H 6.924803 5.149702 7.760961 6.221493 7.457390 39 H 8.772278 6.956587 9.650654 8.027894 9.321816 40 H 11.142439 10.192732 12.370516 11.518847 12.544980 41 H 11.187981 9.439864 12.114740 10.513994 11.810255 42 H 9.236917 8.417068 10.346107 9.618871 10.521058 43 H 2.934370 4.300250 4.263920 5.301921 5.288484 44 H 9.791059 8.146109 10.496825 8.975665 10.125486 45 H 1.084571 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236377 3.322799 0.000000 34 H 9.838738 2.599355 1.779409 0.000000 35 H 8.276781 3.058763 4.259729 4.719458 0.000000 36 H 10.007170 2.497068 4.737581 4.538239 1.776550 37 H 9.099193 2.478859 4.892903 4.857139 1.774753 38 H 8.622241 4.034567 2.556318 3.475373 3.465765 39 H 10.471532 4.284514 4.507677 4.623013 3.500546 40 H 13.903433 4.514609 6.141098 4.682131 6.489106 41 H 12.955065 5.776757 6.575483 6.169365 5.545289 42 H 11.799513 4.751299 3.639655 2.544304 6.733436 43 H 6.629444 5.160916 4.660300 5.261517 5.932040 44 H 11.106861 6.907168 4.771394 5.186528 7.116385 45 H 4.584847 6.835927 5.985209 7.040297 6.638636 46 H 4.601286 5.572664 4.242012 5.787992 3.924561 47 H 2.673355 8.952503 7.710890 9.048725 8.151753 48 H 2.675252 8.047991 6.473129 8.134748 6.157028 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807083 0.000000 39 H 3.112131 4.660648 2.414700 0.000000 40 H 5.009899 6.209480 6.026406 4.947787 0.000000 41 H 4.499229 6.267755 4.753825 2.497872 4.296042 42 H 6.248820 7.041080 4.525607 5.267624 4.288054 43 H 6.833543 5.631237 6.633602 8.310237 9.343358 44 H 7.179932 8.307801 3.719954 4.594421 6.798931 45 H 7.953411 6.666584 7.480527 9.285833 11.195875 46 H 5.599719 5.074335 4.191390 5.927649 9.422304 47 H 9.703222 8.499288 8.807753 10.712410 13.282482 48 H 7.902923 7.329341 6.275559 7.992194 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055973 0.000000 43 H 10.455580 7.578020 0.000000 44 H 5.572011 4.163240 9.349221 0.000000 45 H 11.632937 9.331738 2.300091 10.314403 0.000000 46 H 8.414616 7.799167 4.763062 7.314045 4.292613 47 H 13.168798 11.199416 4.723368 11.467283 2.457633 48 H 10.448745 9.981478 6.318048 8.882968 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523948674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102206843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2621 2174. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000095 -0.000001786 -0.000001153 2 9 0.000000068 -0.000001230 -0.000000426 3 9 -0.000000080 0.000000873 -0.000000298 4 8 -0.000000119 0.000000845 0.000000196 5 7 -0.000000053 -0.000000443 0.000001520 6 7 0.000000003 -0.000000179 -0.000000679 7 7 0.000000026 0.000000276 0.000001995 8 7 -0.000000037 -0.000000487 0.000002640 9 7 -0.000000041 0.000001107 0.000000375 10 6 0.000000043 0.000000090 -0.000000040 11 6 0.000000022 -0.000000196 -0.000000874 12 6 0.000000092 -0.000000675 0.000000653 13 6 -0.000000027 0.000000299 -0.000000107 14 6 -0.000000024 0.000000525 -0.000001608 15 6 0.000000029 -0.000000596 -0.000000909 16 6 0.000000027 -0.000000311 -0.000000313 17 6 -0.000000066 0.000001138 0.000000016 18 6 0.000000060 -0.000000790 -0.000000694 19 6 0.000000002 -0.000000190 -0.000000360 20 6 -0.000000081 0.000001375 -0.000000024 21 6 0.000000050 -0.000000928 0.000001848 22 6 0.000000074 -0.000001501 -0.000000863 23 6 -0.000000003 0.000000703 -0.000000188 24 6 0.000000038 -0.000000321 -0.000000449 25 6 0.000000044 0.000000224 0.000002577 26 6 0.000000102 -0.000000845 -0.000000639 27 6 -0.000000018 0.000000622 -0.000000151 28 6 0.000000032 -0.000000395 -0.000000483 29 6 0.000000017 0.000000888 0.000000161 30 6 0.000000027 0.000000418 -0.000000066 31 6 -0.000000223 0.000000764 0.000000287 32 1 0.000000047 -0.000000675 -0.000001223 33 1 0.000000028 -0.000000730 0.000000808 34 1 0.000000065 -0.000001338 0.000000403 35 1 -0.000000060 0.000001096 -0.000001370 36 1 -0.000000045 0.000000872 -0.000001670 37 1 -0.000000028 0.000000349 -0.000002267 38 1 -0.000000056 0.000000898 0.000000858 39 1 -0.000000069 0.000001680 0.000000205 40 1 0.000000051 -0.000000698 -0.000000502 41 1 -0.000000133 0.000002035 0.000000072 42 1 0.000000079 -0.000001481 0.000001609 43 1 0.000000151 -0.000002151 -0.000000933 44 1 -0.000000065 0.000000779 0.000003102 45 1 0.000000094 -0.000001517 -0.000000924 46 1 -0.000000060 0.000000889 -0.000000005 47 1 0.000000036 -0.000000847 -0.000000525 48 1 -0.000000113 0.000001564 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000044 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 28 DE= 1.05D-11 DEPred=-2.07D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00152 0.00322 0.00346 0.00439 0.00588 Eigenvalues --- 0.00783 0.01017 0.01250 0.01432 0.01516 Eigenvalues --- 0.01747 0.01829 0.01966 0.02091 0.02102 Eigenvalues --- 0.02152 0.02162 0.02177 0.02194 0.02205 Eigenvalues --- 0.02213 0.02218 0.02220 0.02231 0.02250 Eigenvalues --- 0.02274 0.02278 0.02287 0.02313 0.02448 Eigenvalues --- 0.02517 0.02544 0.02727 0.02897 0.03865 Eigenvalues --- 0.04832 0.05030 0.05127 0.05580 0.05632 Eigenvalues --- 0.05695 0.05796 0.06311 0.06410 0.06778 Eigenvalues --- 0.08091 0.08146 0.08227 0.09324 0.12499 Eigenvalues --- 0.14661 0.15002 0.15821 0.15934 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16021 Eigenvalues --- 0.16041 0.16077 0.16145 0.16388 0.17084 Eigenvalues --- 0.17548 0.19165 0.20083 0.21953 0.22243 Eigenvalues --- 0.22770 0.22982 0.23446 0.24037 0.24110 Eigenvalues --- 0.24271 0.24735 0.24891 0.25006 0.25040 Eigenvalues --- 0.25168 0.25453 0.25914 0.26681 0.27260 Eigenvalues --- 0.28356 0.28925 0.29529 0.31010 0.31354 Eigenvalues --- 0.31847 0.32696 0.33219 0.34292 0.34515 Eigenvalues --- 0.34560 0.34680 0.34820 0.34968 0.35113 Eigenvalues --- 0.35488 0.35494 0.35551 0.35571 0.35652 Eigenvalues --- 0.35731 0.35746 0.35989 0.36094 0.36285 Eigenvalues --- 0.36887 0.40172 0.40749 0.42018 0.42689 Eigenvalues --- 0.43263 0.43603 0.45023 0.45912 0.46439 Eigenvalues --- 0.46788 0.47060 0.47370 0.47686 0.47844 Eigenvalues --- 0.48079 0.49203 0.50119 0.50460 0.52064 Eigenvalues --- 0.52981 0.53532 0.54848 0.56404 0.61145 Eigenvalues --- 0.64579 0.65379 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.20144768D-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: 0.30617 0.69383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 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0.00002 0.00000 -0.74461 D7 1.37091 0.00000 -0.00002 0.00002 0.00000 1.37091 D8 3.03571 -0.00000 -0.00001 0.00000 -0.00001 3.03571 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 -0.00000 0.00001 -0.00002 -0.00001 -1.03267 D11 1.05084 -0.00000 0.00001 -0.00001 -0.00001 1.05083 D12 3.11659 -0.00000 0.00001 -0.00001 -0.00001 3.11659 D13 1.96420 -0.00000 0.00000 -0.00002 -0.00002 1.96418 D14 -2.23549 -0.00000 -0.00000 -0.00001 -0.00002 -2.23550 D15 -0.16973 -0.00000 -0.00000 -0.00001 -0.00002 -0.16975 D16 -0.01783 0.00000 -0.00000 0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 -0.00000 -0.00000 3.12836 D18 -3.02675 0.00000 0.00001 0.00000 0.00001 -3.02674 D19 0.11944 0.00000 0.00001 0.00000 0.00001 0.11945 D20 -0.00581 0.00000 -0.00000 0.00000 0.00000 -0.00580 D21 3.14057 0.00000 -0.00000 0.00001 0.00000 3.14057 D22 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D24 -0.00188 -0.00000 0.00000 -0.00000 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0.00000 -3.12313 D61 1.05868 0.00000 0.00000 -0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 -0.00000 0.00000 -1.03114 D63 1.92870 0.00000 -0.00000 -0.00000 -0.00001 1.92870 D64 -1.21800 0.00000 0.00000 -0.00001 -0.00001 -1.21801 D65 -2.17721 0.00000 -0.00000 -0.00000 -0.00000 -2.17722 D66 0.95926 0.00000 0.00000 -0.00001 -0.00001 0.95926 D67 -0.10618 0.00000 -0.00000 -0.00000 -0.00000 -0.10619 D68 3.03030 -0.00000 0.00000 -0.00001 -0.00000 3.03029 D69 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13979 -0.00000 -0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D74 0.01398 -0.00000 -0.00000 0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13061 0.00000 -0.00000 0.00000 -0.00000 3.13061 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93295 0.00000 0.00003 0.00002 0.00005 -2.93291 D90 0.21047 0.00000 0.00003 0.00001 0.00005 0.21052 D91 0.22422 0.00000 0.00004 0.00001 0.00005 0.22427 D92 -2.91554 0.00000 0.00004 0.00001 0.00005 -2.91549 D93 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 -0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00001 -3.11733 D105 3.13160 0.00000 -0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14041 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.723459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717583 2.594868 2 9 0 -3.548884 -0.960055 1.777144 3 9 0 -6.994214 -0.946774 -1.385135 4 8 0 -0.814729 0.224331 -1.276501 5 7 0 -2.100902 2.015149 0.698658 6 7 0 1.550644 -1.061465 0.252431 7 7 0 -1.835325 2.723428 -0.423117 8 7 0 -3.641121 3.568931 0.632060 9 7 0 8.615211 1.016006 -1.665445 10 6 0 -1.510278 -0.227865 -0.142807 11 6 0 -0.881165 -1.590430 0.278637 12 6 0 -1.349932 0.812077 0.993766 13 6 0 -2.997592 -0.431977 -0.467433 14 6 0 -0.814172 -2.562918 -0.903291 15 6 0 0.483997 -1.421565 0.894141 16 6 0 -3.942757 -0.784148 0.493862 17 6 0 -3.470350 -0.264280 -1.768849 18 6 0 2.651111 -0.991321 1.079926 19 6 0 -5.287146 -0.962661 0.219547 20 6 0 -4.810678 -0.434001 -2.097304 21 6 0 -3.184571 2.525708 1.303063 22 6 0 2.406355 -1.310032 2.386947 23 6 0 -5.698075 -0.780112 -1.091670 24 6 0 3.944756 -0.575512 0.504434 25 6 0 -2.785579 3.642714 -0.415857 26 6 0 5.143235 -0.716525 1.213990 27 6 0 3.977279 -0.024088 -0.781769 28 6 0 6.345937 -0.307024 0.661192 29 6 0 5.175264 0.386824 -1.344824 30 6 0 6.365642 0.248584 -0.623068 31 6 0 7.609870 0.672951 -1.200411 32 1 0 -1.538168 -2.008876 1.046691 33 1 0 -0.293304 1.071688 1.084137 34 1 0 -1.708876 0.423949 1.946045 35 1 0 -0.148189 -2.172052 -1.673118 36 1 0 -1.807148 -2.710101 -1.334755 37 1 0 -0.434976 -3.531406 -0.568736 38 1 0 -0.996053 1.174848 -1.371520 39 1 0 -2.754126 -0.000354 -2.537218 40 1 0 -5.985245 -1.232239 1.001557 41 1 0 -5.166314 -0.301471 -3.111713 42 1 0 -3.592559 2.113093 2.214412 43 1 0 3.089860 -1.315476 3.222838 44 1 0 -2.856086 4.391349 -1.191425 45 1 0 5.145769 -1.161692 2.202987 46 1 0 3.049080 0.078126 -1.331595 47 1 0 7.270708 -0.420652 1.215334 48 1 0 5.193847 0.815716 -2.340331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605621 4.266513 6.290416 0.000000 5 N 5.066099 3.480176 6.087666 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096110 4.795671 7 N 5.960094 4.620117 6.403904 2.831142 1.352985 8 N 7.148103 4.672413 5.975274 4.776761 2.188824 9 N 9.352005 12.795369 15.734842 9.471103 11.019181 10 C 3.850971 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368030 2.390864 3.829409 12 C 3.657721 2.930789 6.372649 2.405411 1.448594 13 C 5.008643 2.370847 4.132818 2.418724 2.855214 14 C 3.924688 4.151211 6.406015 2.812125 5.018028 15 C 1.746906 4.154133 7.832252 3.017839 4.304756 16 C 5.227046 1.353844 3.587264 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239153 9.955441 4.363783 5.636120 19 C 6.532830 2.334025 2.342933 4.863088 4.387374 20 C 7.389344 4.108552 2.353286 4.132158 4.599850 21 C 5.930203 3.536668 5.813598 4.191258 1.341758 22 C 1.716892 5.996600 10.135643 5.113756 5.850001 23 C 7.487792 3.589080 1.339357 4.989002 4.894733 24 C 3.983821 7.610670 11.107177 5.144334 6.580214 25 C 7.092849 5.155325 6.302024 4.038601 2.088036 26 C 4.711249 8.713747 12.414755 6.525725 7.759197 27 C 4.967389 8.004199 11.026743 4.823879 6.579850 28 C 6.084897 9.978942 13.511342 7.437212 8.760306 29 C 6.286412 9.363308 12.242398 5.992586 7.731097 30 C 6.763060 10.272276 13.434857 7.210082 8.749289 31 C 8.194840 11.664062 14.694792 8.436878 9.985342 32 H 2.779298 2.382554 6.067147 3.302696 4.078059 33 H 3.339769 3.899621 7.421165 2.561740 2.075120 34 H 3.325780 2.308598 6.396127 3.350247 2.059509 35 H 4.385404 4.993793 6.960769 2.518776 5.193367 36 H 4.793114 3.972432 5.478824 3.098255 5.152576 37 H 3.834864 4.670270 7.097213 3.840665 5.928395 38 H 5.210806 4.581359 6.362343 0.972311 2.492475 39 H 6.448017 4.490700 4.494592 2.324038 3.867796 40 H 6.939637 2.571278 2.606877 5.834843 5.072021 41 H 8.342153 5.191410 2.595902 4.751922 5.411322 42 H 5.804316 3.104408 5.821579 4.844609 2.128883 43 H 2.454332 6.803623 11.093147 6.153119 6.663975 44 H 8.041771 6.158725 6.757009 4.640949 3.128745 45 H 4.446547 8.707410 12.660964 7.039562 8.054164 46 H 4.890843 7.367171 10.095596 3.866967 5.864836 47 H 6.788565 10.847588 14.509558 8.485254 9.696760 48 H 7.106886 9.825595 12.351826 6.130616 7.992963 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967002 2.255919 0.000000 9 N 7.609352 10.661725 12.728458 0.000000 10 C 3.196928 2.982341 4.422281 10.314610 0.000000 11 C 2.488813 4.473506 5.861849 10.037636 1.558840 12 C 3.531725 2.428256 3.602863 10.315865 1.548867 13 C 4.647678 3.362947 4.198843 11.763889 1.535951 14 C 3.030249 5.405439 6.924487 10.114486 2.552523 15 C 1.295839 4.929036 6.479996 8.866221 2.545057 16 C 5.505693 4.193472 4.365705 12.868789 2.575219 17 C 5.470965 3.662062 4.526261 12.153625 2.547002 18 C 1.378657 6.015531 7.783872 6.865633 4.403987 19 C 6.838583 5.090711 4.838894 14.168411 3.864706 20 C 6.810388 4.650267 4.984050 13.510867 3.841248 21 C 6.032736 2.199831 1.321740 12.260755 3.532133 22 C 2.313047 6.492851 7.965920 7.770601 4.786518 23 C 7.377648 5.257622 5.110429 14.436946 4.329314 24 C 2.455896 6.719575 8.645127 5.390219 5.504287 25 C 6.432631 1.322165 1.354816 11.766014 4.084401 26 C 3.735008 7.950705 9.791256 4.831918 6.808005 27 C 2.834480 6.439242 8.541002 4.834573 5.528389 28 C 4.871457 8.791610 10.712852 3.509025 7.897645 29 C 4.217420 7.446988 9.579276 3.511681 6.820496 30 C 5.066253 8.568587 10.617690 2.595390 7.904920 31 C 6.467856 9.696410 11.761355 1.159592 9.225351 32 H 3.327041 4.964206 5.975471 10.936028 2.141888 33 H 2.939766 2.716227 4.201009 9.323355 2.162234 34 H 3.962229 3.304017 3.918041 10.953546 2.197181 35 H 2.797709 5.326787 7.104457 9.325286 2.824359 36 H 4.063487 5.509547 6.830670 11.073337 2.769543 37 H 3.273776 6.411328 7.882643 10.187621 3.500153 38 H 3.758189 2.000487 4.091742 9.617070 1.934365 39 H 5.238239 3.568278 4.854985 11.447917 2.707789 40 H 7.574958 5.907523 5.355621 15.011357 4.726909 41 H 7.550668 5.241569 5.596612 13.919694 4.710246 42 H 6.354505 3.227528 2.150735 12.856381 3.920773 43 H 3.355149 7.339155 8.710665 7.736965 5.802735 44 H 7.158014 2.101002 2.148895 11.966967 4.924219 45 H 4.091410 8.409891 10.102279 5.634196 7.118830 46 H 2.460308 5.628532 7.797465 5.654457 4.721716 47 H 5.835834 9.771879 11.632928 3.488634 8.887488 48 H 4.849654 7.531556 9.719669 3.493039 7.131863 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493730 0.000000 16 C 3.173288 3.085544 1.393359 3.860583 4.490287 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671235 4.389534 5.883454 4.290833 2.217207 19 C 4.450871 4.387570 2.448597 4.881504 5.828530 20 C 4.735345 4.804601 2.437983 4.682950 6.160975 21 C 4.826772 2.529446 3.452177 6.031659 5.404311 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073162 5.078431 2.793470 5.202537 6.524793 24 C 4.936654 5.495322 7.011513 5.345920 3.583926 25 C 5.612033 3.472841 4.080529 6.529464 6.168723 26 C 6.158895 6.674305 8.317525 6.586557 4.723122 27 C 5.213671 5.677224 6.993855 5.423875 4.118814 28 C 7.350134 7.783918 9.412275 7.668364 5.971499 29 C 6.574610 6.944640 8.260498 6.690984 5.503746 30 C 7.530687 7.903274 9.389224 7.715749 6.299608 31 C 8.911126 9.225607 10.690013 9.029043 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053051 35 H 2.164460 4.178694 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726894 38 H 3.222264 2.418970 2.721290 3.771367 3.750351 39 H 3.737027 3.885828 2.128282 3.605534 4.927424 40 H 5.167451 5.066105 3.424095 5.669140 6.472904 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981462 2.865658 3.744818 6.269337 5.554749 43 H 4.951056 5.404350 7.173266 5.815713 3.496371 44 H 6.468623 4.455867 4.879412 7.253569 7.021091 45 H 6.341204 6.895804 8.601044 6.865369 4.848992 46 H 4.563306 5.029642 6.129374 4.699284 3.712496 47 H 8.288475 8.711151 10.405279 8.628045 6.867637 48 H 7.039482 7.344199 8.494948 7.041060 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790904 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490674 4.159609 6.817218 4.214683 4.792348 22 C 6.646168 7.273231 1.367401 8.000515 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761989 1.475671 9.244407 9.134915 25 C 4.665165 4.190955 7.298578 5.279305 4.852617 26 C 9.114736 9.126647 2.510811 10.480570 10.494040 27 C 8.058033 7.516594 2.481969 9.365529 8.895327 28 C 10.301110 10.112685 3.780918 11.659911 11.493279 29 C 9.374980 8.680459 3.761655 10.664445 10.047837 30 C 10.420036 9.915774 4.270280 11.745832 11.293777 31 C 11.766771 11.134307 5.706053 13.077635 12.501991 32 H 2.754564 3.834606 4.311216 3.979141 4.803567 33 H 4.136552 4.474143 3.595219 5.461186 5.726721 34 H 2.925502 4.168560 4.665044 4.208028 5.167778 35 H 4.584847 3.832167 4.099934 5.608358 4.993952 36 H 3.407926 2.989434 5.353593 4.192825 3.844906 37 H 4.580509 4.618211 4.323662 5.546475 5.574693 38 H 4.000048 2.889828 4.899355 5.051130 4.203156 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387763 4.640389 7.064549 4.038735 5.153872 43 H 7.562230 8.310133 2.211255 8.906092 9.565532 44 H 5.550389 4.731344 8.028785 6.047009 5.284415 45 H 9.255536 9.529865 2.741097 10.621646 10.869815 46 H 7.277472 6.543042 2.667870 8.542947 7.913557 47 H 11.242529 11.148997 4.656681 12.608928 12.527316 48 H 9.698956 8.749930 4.629152 10.934661 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793840 8.835347 0.000000 24 C 7.815541 2.539695 9.776174 0.000000 25 C 2.088441 7.703349 5.338609 7.996110 0.000000 26 C 8.937134 3.036214 11.083957 1.399896 9.193773 27 C 7.882898 3.763272 9.709793 1.399801 7.701660 28 C 9.963280 4.416396 12.180088 2.421225 10.007249 29 C 9.026238 4.946948 10.938708 2.420743 8.650943 30 C 10.005090 5.212046 12.116561 2.794831 9.762576 31 C 11.234770 6.624042 13.387480 4.230629 10.839759 32 H 4.831027 4.224208 4.836038 5.693069 5.969552 33 H 3.243691 3.828585 6.113497 4.583718 3.882215 34 H 2.647356 4.487339 5.156664 5.919520 4.135012 35 H 6.336105 4.873695 5.751244 4.903353 6.507537 36 H 6.022381 5.793519 4.350087 6.404958 6.493070 37 H 6.910321 4.663017 5.961818 5.391758 7.550940 38 H 3.710503 5.645979 5.099921 5.567275 3.194692 39 H 4.616712 7.252118 3.371122 7.379530 4.215816 40 H 4.696472 8.505545 2.160668 9.964102 6.001008 41 H 5.604507 9.412639 2.142998 9.806284 5.337803 42 H 1.080399 6.909017 4.871757 8.183137 3.147900 43 H 7.603205 1.079780 9.804560 2.944166 8.505559 44 H 3.132250 8.544225 5.901767 8.590523 1.080246 45 H 9.154308 2.749588 11.339723 2.161278 9.635712 46 H 7.196561 4.020899 8.792432 2.144873 6.898413 47 H 10.862854 5.081890 13.177284 3.404603 10.968165 48 H 9.294960 5.885242 11.078798 3.404178 8.681403 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074901 7.518570 8.387755 33 H 5.724555 4.787505 6.794059 6.022801 6.923410 34 H 6.984842 6.322505 8.189333 7.630373 8.475195 35 H 6.201058 4.735794 7.148497 5.915639 7.027950 36 H 7.666699 6.401567 8.731058 7.638398 8.720941 37 H 6.497546 5.640449 7.608557 6.886918 7.780725 38 H 6.924812 5.149688 7.760971 6.221483 7.457392 39 H 8.772273 6.956578 9.650648 8.027885 9.321808 40 H 11.142449 10.192731 12.370526 11.518847 12.544985 41 H 11.187975 9.439856 12.114733 10.513985 11.810246 42 H 9.236973 8.417071 10.346166 9.618882 10.521095 43 H 2.934376 4.300241 4.263923 5.301912 5.288480 44 H 9.791095 8.146090 10.496862 8.975653 10.125502 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236402 3.322794 0.000000 34 H 9.838761 2.599349 1.779409 0.000000 35 H 8.276774 3.058763 4.259737 4.719460 0.000000 36 H 10.007164 2.497069 4.737582 4.538235 1.776550 37 H 9.099186 2.478858 4.892906 4.857137 1.774753 38 H 8.622244 4.034567 2.556316 3.475372 3.465772 39 H 10.471524 4.284521 4.507675 4.623011 3.500550 40 H 13.903438 4.514609 6.141099 4.682131 6.489095 41 H 12.955056 5.776764 6.575481 6.169363 5.545287 42 H 11.799553 4.751286 3.639660 2.544305 6.733427 43 H 6.629439 5.160917 4.660300 5.261527 5.932038 44 H 11.106881 6.907166 4.771392 5.186528 7.116387 45 H 4.584848 6.835917 5.985259 7.040343 6.638600 46 H 4.601286 5.572672 4.241988 5.787976 3.924599 47 H 2.673354 8.952497 7.710938 9.048769 8.151724 48 H 2.675252 8.047998 6.473123 8.134746 6.157051 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807088 0.000000 39 H 3.112139 4.660655 2.414699 0.000000 40 H 5.009883 6.209466 6.026409 4.947787 0.000000 41 H 4.499230 6.267756 4.753826 2.497872 4.296042 42 H 6.248798 7.041066 4.525600 5.267601 4.288031 43 H 6.833544 5.631239 6.633591 8.310233 9.343370 44 H 7.179930 8.307800 3.719951 4.594410 6.798937 45 H 7.953379 6.666537 7.480542 9.285827 11.195887 46 H 5.599748 5.074379 4.191360 5.927638 9.422298 47 H 9.703196 8.499252 8.807768 10.712404 13.282495 48 H 7.902942 7.329370 6.275542 7.992184 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055943 0.000000 43 H 10.455580 7.578043 0.000000 44 H 5.572003 4.163240 9.349217 0.000000 45 H 11.632931 9.331812 2.300110 10.314455 0.000000 46 H 8.414607 7.799143 4.763051 7.313995 4.292613 47 H 13.168792 11.199491 4.723375 11.467337 2.457634 48 H 10.448735 9.981473 6.318037 8.882936 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525337019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103594773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000167 -0.000001931 -0.000001169 2 9 0.000000009 -0.000001206 -0.000000344 3 9 -0.000000089 0.000000872 -0.000000307 4 8 -0.000000125 0.000000700 0.000000233 5 7 -0.000000117 -0.000000367 0.000001441 6 7 -0.000000090 -0.000000351 -0.000000671 7 7 0.000000163 0.000000303 0.000002048 8 7 0.000000168 -0.000000308 0.000002792 9 7 -0.000000109 0.000001107 0.000000411 10 6 0.000000066 0.000000001 -0.000000072 11 6 -0.000000045 -0.000000036 -0.000000981 12 6 0.000000106 -0.000000692 0.000000717 13 6 -0.000000055 0.000000276 -0.000000069 14 6 -0.000000019 0.000000591 -0.000001547 15 6 0.000000077 -0.000000447 -0.000000977 16 6 0.000000111 -0.000000379 -0.000000394 17 6 -0.000000042 0.000001150 0.000000046 18 6 0.000000101 -0.000000711 -0.000000622 19 6 -0.000000057 -0.000000175 -0.000000392 20 6 -0.000000074 0.000001364 -0.000000045 21 6 0.000000018 -0.000000889 0.000001760 22 6 0.000000087 -0.000001541 -0.000000870 23 6 -0.000000003 0.000000722 -0.000000167 24 6 0.000000045 -0.000000380 -0.000000485 25 6 -0.000000206 0.000000007 0.000002563 26 6 0.000000049 -0.000000826 -0.000000634 27 6 -0.000000042 0.000000565 -0.000000157 28 6 -0.000000003 -0.000000432 -0.000000439 29 6 -0.000000011 0.000000873 0.000000140 30 6 0.000000002 0.000000429 -0.000000042 31 6 -0.000000013 0.000000803 0.000000182 32 1 0.000000067 -0.000000726 -0.000001235 33 1 0.000000028 -0.000000713 0.000000813 34 1 0.000000066 -0.000001281 0.000000405 35 1 -0.000000050 0.000001119 -0.000001380 36 1 -0.000000052 0.000000863 -0.000001662 37 1 0.000000000 0.000000361 -0.000002287 38 1 -0.000000038 0.000000940 0.000000838 39 1 -0.000000124 0.000001653 0.000000177 40 1 0.000000063 -0.000000695 -0.000000505 41 1 -0.000000130 0.000002044 0.000000080 42 1 0.000000062 -0.000001486 0.000001594 43 1 0.000000141 -0.000002126 -0.000000923 44 1 -0.000000067 0.000000762 0.000003117 45 1 0.000000082 -0.000001445 -0.000000878 46 1 -0.000000058 0.000000875 -0.000000012 47 1 0.000000049 -0.000000797 -0.000000493 48 1 -0.000000107 0.000001558 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000044 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 29 DE= -7.23D-11 DEPred=-2.72D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00167 0.00319 0.00344 0.00451 0.00588 Eigenvalues --- 0.00803 0.01007 0.01242 0.01427 0.01514 Eigenvalues --- 0.01740 0.01829 0.01969 0.02092 0.02103 Eigenvalues --- 0.02152 0.02162 0.02173 0.02193 0.02204 Eigenvalues --- 0.02213 0.02216 0.02220 0.02230 0.02250 Eigenvalues --- 0.02274 0.02278 0.02287 0.02315 0.02467 Eigenvalues --- 0.02518 0.02549 0.02721 0.02898 0.03863 Eigenvalues --- 0.04855 0.05038 0.05125 0.05583 0.05632 Eigenvalues --- 0.05695 0.05810 0.06256 0.06399 0.06769 Eigenvalues --- 0.08060 0.08141 0.08213 0.09320 0.12496 Eigenvalues --- 0.14484 0.15011 0.15853 0.15927 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16021 Eigenvalues --- 0.16048 0.16071 0.16143 0.16385 0.17033 Eigenvalues --- 0.17557 0.19153 0.20084 0.21924 0.22205 Eigenvalues --- 0.22736 0.22924 0.23438 0.24035 0.24116 Eigenvalues --- 0.24288 0.24737 0.24899 0.25009 0.25032 Eigenvalues --- 0.25172 0.25446 0.25912 0.26690 0.27274 Eigenvalues --- 0.28333 0.28906 0.29537 0.30911 0.31321 Eigenvalues --- 0.31842 0.32620 0.33216 0.34289 0.34514 Eigenvalues --- 0.34563 0.34679 0.34821 0.34964 0.35123 Eigenvalues --- 0.35487 0.35493 0.35537 0.35574 0.35654 Eigenvalues --- 0.35736 0.35746 0.35986 0.36088 0.36281 Eigenvalues --- 0.36892 0.40168 0.40791 0.42031 0.42685 Eigenvalues --- 0.43240 0.43575 0.45013 0.45886 0.46437 Eigenvalues --- 0.46787 0.47019 0.47375 0.47694 0.47827 Eigenvalues --- 0.48099 0.49291 0.50114 0.50537 0.52026 Eigenvalues --- 0.52958 0.53552 0.54882 0.56389 0.61131 Eigenvalues --- 0.64543 0.65419 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.11387679D-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= 1.67194262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 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0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.919507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717601 2.594860 2 9 0 -3.548884 -0.960049 1.777146 3 9 0 -6.994218 -0.946774 -1.385128 4 8 0 -0.814733 0.224330 -1.276508 5 7 0 -2.100898 2.015149 0.698658 6 7 0 1.550644 -1.061466 0.252428 7 7 0 -1.835326 2.723429 -0.423118 8 7 0 -3.641109 3.568940 0.632074 9 7 0 8.615212 1.016011 -1.665439 10 6 0 -1.510279 -0.227865 -0.142811 11 6 0 -0.881166 -1.590431 0.278630 12 6 0 -1.349928 0.812076 0.993762 13 6 0 -2.997594 -0.431977 -0.467434 14 6 0 -0.814171 -2.562916 -0.903300 15 6 0 0.483996 -1.421569 0.894135 16 6 0 -3.942758 -0.784145 0.493864 17 6 0 -3.470354 -0.264284 -1.768849 18 6 0 2.651109 -0.991325 1.079924 19 6 0 -5.287147 -0.962658 0.219551 20 6 0 -4.810682 -0.434005 -2.097302 21 6 0 -3.184560 2.525713 1.303072 22 6 0 2.406353 -1.310043 2.386943 23 6 0 -5.698078 -0.780112 -1.091666 24 6 0 3.944755 -0.575512 0.504434 25 6 0 -2.785577 3.642717 -0.415851 26 6 0 5.143231 -0.716505 1.214000 27 6 0 3.977282 -0.024106 -0.781776 28 6 0 6.345932 -0.307003 0.661204 29 6 0 5.175267 0.386807 -1.344830 30 6 0 6.365641 0.248587 -0.623064 31 6 0 7.609870 0.672955 -1.200406 32 1 0 -1.538170 -2.008879 1.046682 33 1 0 -0.293300 1.071686 1.084130 34 1 0 -1.708870 0.423947 1.946042 35 1 0 -0.148190 -2.172047 -1.673127 36 1 0 -1.807148 -2.710099 -1.334765 37 1 0 -0.434975 -3.531404 -0.568749 38 1 0 -0.996058 1.174847 -1.371528 39 1 0 -2.754131 -0.000360 -2.537220 40 1 0 -5.985245 -1.232233 1.001563 41 1 0 -5.166320 -0.301478 -3.111711 42 1 0 -3.592542 2.113099 2.214424 43 1 0 3.089857 -1.315493 3.222835 44 1 0 -2.856087 4.391352 -1.191418 45 1 0 5.145762 -1.161656 2.203005 46 1 0 3.049086 0.078093 -1.331609 47 1 0 7.270701 -0.420614 1.215354 48 1 0 5.193852 0.815684 -2.340343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605629 4.266513 6.290415 0.000000 5 N 5.066107 3.480173 6.087671 2.960158 0.000000 6 N 2.560480 5.323554 8.701115 3.096114 4.795669 7 N 5.960103 4.620113 6.403907 2.831144 1.352985 8 N 7.148108 4.672412 5.975292 4.776767 2.188824 9 N 9.352006 12.795367 15.734846 9.471108 11.019175 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368029 2.390864 3.829410 12 C 3.657728 2.930789 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924684 4.151220 6.406016 2.812121 5.018029 15 C 1.746906 4.154134 7.832251 3.017843 4.304755 16 C 5.227046 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744715 3.627646 18 C 2.535912 6.239151 9.955441 4.363789 5.636118 19 C 6.532828 2.334024 2.342933 4.863088 4.387376 20 C 7.389342 4.108552 2.353285 4.132156 4.599856 21 C 5.930207 3.536667 5.813612 4.191262 1.341758 22 C 1.716892 5.996598 10.135641 5.113763 5.850001 23 C 7.487790 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610669 11.107178 5.144339 6.580210 25 C 7.092857 5.155320 6.302031 4.038604 2.088036 26 C 4.711249 8.713742 12.414756 6.525729 7.759182 27 C 4.967390 8.004201 11.026747 4.823887 6.579856 28 C 6.084897 9.978937 13.511343 7.437215 8.760293 29 C 6.286414 9.363309 12.242403 5.992593 7.731101 30 C 6.763061 10.272274 13.434860 7.210087 8.749284 31 C 8.194841 11.664061 14.694797 8.436883 9.985337 32 H 2.779297 2.382560 6.067143 3.302695 4.078061 33 H 3.339779 3.899621 7.421167 2.561741 2.075120 34 H 3.325784 2.308597 6.396130 3.350248 2.059509 35 H 4.385402 4.993800 6.960772 2.518771 5.193365 36 H 4.793111 3.972444 5.478827 3.098250 5.152578 37 H 3.834857 4.670280 7.097215 3.840661 5.928395 38 H 5.210816 4.581358 6.362341 0.972311 2.492479 39 H 6.448017 4.490700 4.494592 2.324036 3.867803 40 H 6.939634 2.571278 2.606877 5.834842 5.072021 41 H 8.342151 5.191410 2.595902 4.751921 5.411330 42 H 5.804317 3.104409 5.821598 4.844614 2.128883 43 H 2.454332 6.803619 11.093144 6.153127 6.663976 44 H 8.041780 6.158720 6.757015 4.640952 3.128744 45 H 4.446545 8.707403 12.660963 7.039565 8.054144 46 H 4.890845 7.367177 10.095601 3.866978 5.864853 47 H 6.788564 10.847581 14.509558 8.485257 9.696741 48 H 7.106887 9.825598 12.351832 6.130623 7.992973 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609352 10.661724 12.728449 0.000000 10 C 3.196929 2.982342 4.422286 10.314610 0.000000 11 C 2.488813 4.473506 5.861853 10.037636 1.558840 12 C 3.531721 2.428256 3.602863 10.315859 1.548868 13 C 4.647679 3.362947 4.198853 11.763891 1.535951 14 C 3.030249 5.405438 6.924493 10.114486 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505693 4.193471 4.365712 12.868790 2.575219 17 C 5.470966 3.662067 4.526278 12.153630 2.547002 18 C 1.378657 6.015532 7.783868 6.865634 4.403988 19 C 6.838584 5.090710 4.838904 14.168412 3.864707 20 C 6.810389 4.650271 4.984070 13.510872 3.841248 21 C 6.032732 2.199831 1.321740 12.260745 3.532137 22 C 2.313046 6.492855 7.965917 7.770602 4.786520 23 C 7.377649 5.257624 5.110445 14.436950 4.329314 24 C 2.455896 6.719575 8.645120 5.390219 5.504287 25 C 6.432631 1.322165 1.354816 11.766012 4.084402 26 C 3.735010 7.950695 9.791236 4.831918 6.808003 27 C 2.834478 6.439254 8.541009 4.834573 5.528392 28 C 4.871458 8.791601 10.712832 3.509025 7.897643 29 C 4.217419 7.446997 9.579281 3.511681 6.820499 30 C 5.066254 8.568587 10.617682 2.595390 7.904921 31 C 6.467857 9.696409 11.761346 1.159592 9.225352 32 H 3.327041 4.964206 5.975476 10.936028 2.141887 33 H 2.939761 2.716228 4.201007 9.323347 2.162234 34 H 3.962223 3.304016 3.918040 10.953538 2.197182 35 H 2.797711 5.326784 7.104461 9.325287 2.824358 36 H 4.063488 5.509547 6.830680 11.073338 2.769543 37 H 3.273776 6.411328 7.882649 10.187619 3.500153 38 H 3.758194 2.000490 4.091748 9.617075 1.934365 39 H 5.238241 3.568285 4.855004 11.447924 2.707789 40 H 7.574958 5.907521 5.355628 15.011357 4.726909 41 H 7.550670 5.241576 5.596636 13.919701 4.710246 42 H 6.354499 3.227528 2.150735 12.856368 3.920777 43 H 3.355150 7.339161 8.710662 7.736968 5.802738 44 H 7.158016 2.101002 2.148895 11.966968 4.924220 45 H 4.091414 8.409875 10.102251 5.634196 7.118828 46 H 2.460304 5.628555 7.797485 5.654457 4.721722 47 H 5.835836 9.771864 11.632900 3.488634 8.887485 48 H 4.849652 7.531573 9.719683 3.493039 7.131867 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860589 4.490287 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671236 4.389531 5.883454 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828530 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826775 2.529446 3.452185 6.031664 5.404310 22 C 3.915530 4.533651 6.174229 4.771495 2.436466 23 C 5.073161 5.078433 2.793470 5.202539 6.524792 24 C 4.936655 5.495317 7.011514 5.345920 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168725 26 C 6.158898 6.674292 8.317524 6.586565 4.723124 27 C 5.213670 5.677226 6.993859 5.423868 4.118813 28 C 7.350136 7.783907 9.412275 7.668370 5.971500 29 C 6.574608 6.944641 8.260502 6.690978 5.503745 30 C 7.530688 7.903269 9.389226 7.715749 6.299608 31 C 8.911126 9.225601 10.690015 9.029043 7.717008 32 H 1.093918 2.827724 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618512 34 H 2.742823 1.089183 2.866755 4.223812 3.053048 35 H 2.164459 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418972 2.721289 3.771364 3.750355 39 H 3.737023 3.885830 2.128282 3.605527 4.927423 40 H 5.167452 5.066106 3.424095 5.669147 6.472903 41 H 5.614121 5.714872 3.422368 5.378882 7.016230 42 H 4.981466 2.865658 3.744828 6.269343 5.554746 43 H 4.951056 5.404351 7.173266 5.815711 3.496371 44 H 6.468624 4.455866 4.879414 7.253570 7.021093 45 H 6.341209 6.895787 8.601042 6.865382 4.848996 46 H 4.563302 5.029653 6.129380 4.699269 3.712493 47 H 8.288478 8.711136 10.405277 8.628054 6.867639 48 H 7.039479 7.344204 8.494954 7.041050 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159623 6.817212 4.214692 4.792364 22 C 6.646166 7.273232 1.367401 8.000513 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761991 1.475672 9.244407 9.134918 25 C 4.665164 4.190964 7.298578 5.279306 4.852627 26 C 9.114733 9.126649 2.510811 10.480568 10.494042 27 C 8.058036 7.516600 2.481969 9.365532 8.895332 28 C 10.301107 10.112688 3.780918 11.659909 11.493282 29 C 9.374983 8.680465 3.761655 10.664449 10.047842 30 C 10.420036 9.915778 4.270281 11.745833 11.293782 31 C 11.766771 11.134312 5.706053 13.077636 12.501996 32 H 2.754564 3.834601 4.311216 3.979140 4.803561 33 H 4.136553 4.474145 3.595215 5.461187 5.726723 34 H 2.925503 4.168562 4.665037 4.208030 5.167780 35 H 4.584852 3.832166 4.099935 5.608363 4.993952 36 H 3.407933 2.989430 5.353594 4.192832 3.844904 37 H 4.580515 4.618207 4.323661 5.546481 5.574690 38 H 4.000047 2.889826 4.899362 5.051129 4.203154 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387773 4.640404 7.064540 4.038749 5.153890 43 H 7.562228 8.310134 2.211256 8.906089 9.565532 44 H 5.550388 4.731352 8.028787 6.047009 5.284424 45 H 9.255532 9.529866 2.741097 10.621643 10.869816 46 H 7.277478 6.543049 2.667870 8.542953 7.913563 47 H 11.242525 11.148999 4.656682 12.608926 12.527318 48 H 9.698960 8.749937 4.629152 10.934666 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793853 8.835346 0.000000 24 C 7.815532 2.539696 9.776176 0.000000 25 C 2.088440 7.703351 5.338615 7.996108 0.000000 26 C 8.937114 3.036212 11.083957 1.399896 9.193760 27 C 7.882902 3.763274 9.709797 1.399801 7.701672 28 C 9.963260 4.416396 12.180089 2.421225 10.007237 29 C 9.026240 4.946950 10.938712 2.420743 8.650953 30 C 10.005081 5.212047 12.116564 2.794832 9.762574 31 C 11.234760 6.624043 13.387483 4.230629 10.839757 32 H 4.831031 4.224207 4.836035 5.693069 5.969553 33 H 3.243689 3.828587 6.113499 4.583712 3.882215 34 H 2.647356 4.487335 5.156667 5.919512 4.135011 35 H 6.336107 4.873695 5.751247 4.903355 6.507537 36 H 6.022390 5.793518 4.350090 6.404958 6.493073 37 H 6.910326 4.663014 5.961820 5.391757 7.550942 38 H 3.710508 5.645988 5.099919 5.567282 3.194696 39 H 4.616727 7.252120 3.371122 7.379535 4.215828 40 H 4.696478 8.505542 2.160668 9.964101 6.001007 41 H 5.604525 9.412639 2.142998 9.806288 5.337815 42 H 1.080399 6.909009 4.871774 8.183125 3.147900 43 H 7.603201 1.079780 9.804558 2.944168 8.505563 44 H 3.132249 8.544229 5.901772 8.590524 1.080246 45 H 9.154279 2.749585 11.339722 2.161278 9.635691 46 H 7.196577 4.020903 8.792438 2.144873 6.898437 47 H 10.862828 5.081889 13.177284 3.404603 10.968146 48 H 9.294970 5.885245 11.078804 3.404178 8.681421 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807301 6.140260 8.074902 7.518569 8.387755 33 H 5.724540 4.787508 6.794045 6.022801 6.923402 34 H 6.984827 6.322504 8.189318 7.630371 8.475187 35 H 6.201067 4.735786 7.148504 5.915632 7.027951 36 H 7.666706 6.401561 8.731064 7.638393 8.720941 37 H 6.497555 5.640437 7.608564 6.886907 7.780724 38 H 6.924813 5.149700 7.760973 6.221494 7.457398 39 H 8.772277 6.956584 9.650653 8.027892 9.321814 40 H 11.142445 10.192733 12.370523 11.518849 12.544985 41 H 11.187978 9.439861 12.114738 10.513992 11.810252 42 H 9.236950 8.417072 10.346142 9.618880 10.521082 43 H 2.934374 4.300245 4.263922 5.301917 5.288482 44 H 9.791084 8.146104 10.496852 8.975666 10.125503 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236394 3.322797 0.000000 34 H 9.838753 2.599352 1.779409 0.000000 35 H 8.276775 3.058763 4.259733 4.719459 0.000000 36 H 10.007164 2.497068 4.737582 4.538237 1.776550 37 H 9.099185 2.478859 4.892905 4.857138 1.774753 38 H 8.622250 4.034567 2.556320 3.475374 3.465767 39 H 10.471531 4.284514 4.507677 4.623013 3.500544 40 H 13.903438 4.514609 6.141100 4.682132 6.489101 41 H 12.955062 5.776757 6.575484 6.169366 5.545285 42 H 11.799539 4.751291 3.639658 2.544304 6.733431 43 H 6.629442 5.160917 4.660304 5.261524 5.932038 44 H 11.106882 6.907167 4.771392 5.186527 7.116387 45 H 4.584848 6.835921 5.985239 7.040323 6.638615 46 H 4.601286 5.572669 4.242000 5.787983 3.924581 47 H 2.673355 8.952500 7.710920 9.048751 8.151735 48 H 2.675252 8.047995 6.473128 8.134748 6.157039 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112131 4.660647 2.414698 0.000000 40 H 5.009892 6.209474 6.026407 4.947787 0.000000 41 H 4.499225 6.267751 4.753825 2.497872 4.296041 42 H 6.248809 7.041072 4.525605 5.267615 4.288042 43 H 6.833542 5.631236 6.633602 8.310235 9.343365 44 H 7.179932 8.307802 3.719954 4.594422 6.798934 45 H 7.953392 6.666555 7.480541 9.285831 11.195882 46 H 5.599735 5.074357 4.191378 5.927645 9.422302 47 H 9.703205 8.499264 8.807768 10.712409 13.282491 48 H 7.902932 7.329353 6.275555 7.992192 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055962 0.000000 43 H 10.455580 7.578034 0.000000 44 H 5.572015 4.163240 9.349223 0.000000 45 H 11.632934 9.331780 2.300101 10.314436 0.000000 46 H 8.414614 7.799155 4.763056 7.314022 4.292613 47 H 13.168796 11.199460 4.723372 11.467320 2.457633 48 H 10.448743 9.981479 6.318043 8.882959 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519813215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098071286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2059 124. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000002 -0.000001438 -0.000001083 2 9 0.000000108 -0.000001217 -0.000000495 3 9 -0.000000118 0.000000893 -0.000000295 4 8 -0.000000025 0.000000970 0.000000278 5 7 0.000000091 -0.000000465 0.000001464 6 7 0.000000075 0.000000034 -0.000000663 7 7 -0.000000286 -0.000000001 0.000001913 8 7 -0.000000370 -0.000000645 0.000002301 9 7 -0.000000125 0.000001091 0.000000407 10 6 -0.000000072 0.000000108 0.000000067 11 6 0.000000006 -0.000000129 -0.000000929 12 6 0.000000042 -0.000000658 0.000000609 13 6 -0.000000089 0.000000260 -0.000000070 14 6 -0.000000042 0.000000541 -0.000001636 15 6 0.000000059 -0.000000971 -0.000000880 16 6 0.000000087 -0.000000309 -0.000000316 17 6 -0.000000026 0.000001163 0.000000093 18 6 0.000000111 -0.000000718 -0.000000671 19 6 0.000000006 -0.000000182 -0.000000387 20 6 -0.000000104 0.000001375 -0.000000057 21 6 0.000000331 -0.000000993 0.000001995 22 6 0.000000128 -0.000001748 -0.000001021 23 6 0.000000016 0.000000664 -0.000000154 24 6 -0.000000027 -0.000000315 -0.000000519 25 6 0.000000387 0.000000609 0.000002778 26 6 -0.000000005 -0.000000832 -0.000000664 27 6 -0.000000031 0.000000518 -0.000000031 28 6 0.000000023 -0.000000519 -0.000000331 29 6 -0.000000206 0.000000914 0.000000099 30 6 -0.000000108 0.000000382 0.000000036 31 6 0.000000205 0.000000899 0.000000098 32 1 0.000000053 -0.000000707 -0.000001180 33 1 0.000000014 -0.000000758 0.000000777 34 1 0.000000097 -0.000001341 0.000000378 35 1 -0.000000062 0.000001087 -0.000001373 36 1 -0.000000050 0.000000863 -0.000001675 37 1 -0.000000013 0.000000351 -0.000002265 38 1 -0.000000026 0.000000863 0.000000945 39 1 -0.000000122 0.000001679 0.000000178 40 1 0.000000055 -0.000000705 -0.000000509 41 1 -0.000000136 0.000002055 0.000000061 42 1 0.000000041 -0.000001495 0.000001635 43 1 0.000000130 -0.000002150 -0.000000945 44 1 -0.000000089 0.000000798 0.000003091 45 1 0.000000109 -0.000001523 -0.000000929 46 1 -0.000000042 0.000000936 0.000000012 47 1 0.000000087 -0.000000856 -0.000000528 48 1 -0.000000088 0.000001621 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000869 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 0.000000091 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 30 DE= 3.50D-11 DEPred=-5.92D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00102 0.00319 0.00343 0.00472 0.00578 Eigenvalues --- 0.00783 0.01013 0.01262 0.01431 0.01515 Eigenvalues --- 0.01742 0.01829 0.01970 0.02094 0.02103 Eigenvalues --- 0.02152 0.02162 0.02179 0.02194 0.02204 Eigenvalues --- 0.02213 0.02216 0.02220 0.02232 0.02252 Eigenvalues --- 0.02275 0.02279 0.02287 0.02316 0.02465 Eigenvalues --- 0.02518 0.02563 0.02849 0.02931 0.03871 Eigenvalues --- 0.04831 0.05021 0.05129 0.05576 0.05633 Eigenvalues --- 0.05696 0.05832 0.06416 0.06474 0.06794 Eigenvalues --- 0.08067 0.08160 0.08225 0.09315 0.12509 Eigenvalues --- 0.14699 0.15082 0.15760 0.15939 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16021 Eigenvalues --- 0.16038 0.16086 0.16145 0.16393 0.17053 Eigenvalues --- 0.17475 0.19149 0.20238 0.21964 0.22271 Eigenvalues --- 0.22774 0.23052 0.23462 0.24006 0.24090 Eigenvalues --- 0.24293 0.24739 0.24865 0.25002 0.25066 Eigenvalues --- 0.25191 0.25464 0.25917 0.26711 0.27300 Eigenvalues --- 0.28329 0.29096 0.29582 0.31030 0.31387 Eigenvalues --- 0.32047 0.32694 0.33253 0.34288 0.34515 Eigenvalues --- 0.34564 0.34679 0.34827 0.34972 0.35141 Eigenvalues --- 0.35490 0.35494 0.35555 0.35576 0.35654 Eigenvalues --- 0.35736 0.35767 0.35989 0.36095 0.36297 Eigenvalues --- 0.36886 0.40311 0.40685 0.42046 0.42670 Eigenvalues --- 0.43297 0.43705 0.45039 0.45947 0.46454 Eigenvalues --- 0.46776 0.47151 0.47364 0.47730 0.47859 Eigenvalues --- 0.48082 0.49380 0.50126 0.50612 0.52121 Eigenvalues --- 0.52963 0.53547 0.54932 0.56401 0.61150 Eigenvalues --- 0.64554 0.65369 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.88755356D-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: 0.15224 0.84776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -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=-2.541076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717592 2.594864 2 9 0 -3.548884 -0.960049 1.777147 3 9 0 -6.994217 -0.946779 -1.385129 4 8 0 -0.814732 0.224329 -1.276506 5 7 0 -2.100900 2.015150 0.698655 6 7 0 1.550644 -1.061465 0.252429 7 7 0 -1.835326 2.723428 -0.423121 8 7 0 -3.641113 3.568939 0.632065 9 7 0 8.615213 1.016008 -1.665440 10 6 0 -1.510279 -0.227865 -0.142809 11 6 0 -0.881165 -1.590430 0.278634 12 6 0 -1.349930 0.812078 0.993763 13 6 0 -2.997594 -0.431978 -0.467433 14 6 0 -0.814171 -2.562916 -0.903294 15 6 0 0.483997 -1.421566 0.894138 16 6 0 -3.942758 -0.784147 0.493864 17 6 0 -3.470353 -0.264285 -1.768849 18 6 0 2.651110 -0.991322 1.079925 19 6 0 -5.287147 -0.962661 0.219551 20 6 0 -4.810681 -0.434008 -2.097302 21 6 0 -3.184564 2.525714 1.303065 22 6 0 2.406354 -1.310036 2.386945 23 6 0 -5.698077 -0.780116 -1.091666 24 6 0 3.944755 -0.575512 0.504434 25 6 0 -2.785577 3.642717 -0.415858 26 6 0 5.143234 -0.716526 1.213991 27 6 0 3.977279 -0.024085 -0.781767 28 6 0 6.345936 -0.307024 0.661195 29 6 0 5.175265 0.386827 -1.344821 30 6 0 6.365642 0.248586 -0.623064 31 6 0 7.609871 0.672953 -1.200407 32 1 0 -1.538169 -2.008876 1.046688 33 1 0 -0.293302 1.071688 1.084132 34 1 0 -1.708874 0.423951 1.946043 35 1 0 -0.148190 -2.172049 -1.673122 36 1 0 -1.807147 -2.710101 -1.334758 37 1 0 -0.434974 -3.531404 -0.568741 38 1 0 -0.996057 1.174846 -1.371527 39 1 0 -2.754130 -0.000362 -2.537219 40 1 0 -5.985245 -1.232236 1.001563 41 1 0 -5.166318 -0.301481 -3.111712 42 1 0 -3.592549 2.113101 2.214417 43 1 0 3.089859 -1.315482 3.222837 44 1 0 -2.856086 4.391351 -1.191426 45 1 0 5.145768 -1.161694 2.202988 46 1 0 3.049081 0.078130 -1.331594 47 1 0 7.270708 -0.420653 1.215337 48 1 0 5.193848 0.815720 -2.340328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066105 3.480175 6.087670 2.960157 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795670 7 N 5.960101 4.620116 6.403908 2.831144 1.352985 8 N 7.148108 4.672414 5.975289 4.776765 2.188824 9 N 9.352005 12.795369 15.734847 9.471108 11.019179 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390863 3.829410 12 C 3.657726 2.930789 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924685 4.151217 6.406015 2.812121 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357148 17 C 6.243278 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239153 9.955441 4.363788 5.636120 19 C 6.532829 2.334024 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353286 4.132157 4.599855 21 C 5.930207 3.536670 5.813609 4.191261 1.341758 22 C 1.716892 5.996600 10.135642 5.113761 5.850003 23 C 7.487791 3.589080 1.339357 4.989001 4.894737 24 C 3.983820 7.610670 11.107178 5.144338 6.580213 25 C 7.092855 5.155324 6.302032 4.038603 2.088036 26 C 4.711249 8.713746 12.414756 6.525730 7.759195 27 C 4.967389 8.004200 11.026747 4.823884 6.579848 28 C 6.084897 9.978941 13.511344 7.437217 8.760305 29 C 6.286413 9.363308 12.242403 5.992591 7.731094 30 C 6.763060 10.272276 13.434860 7.210087 8.749287 31 C 8.194840 11.664062 14.694797 8.436883 9.985340 32 H 2.779297 2.382558 6.067145 3.302696 4.078061 33 H 3.339776 3.899621 7.421167 2.561741 2.075120 34 H 3.325784 2.308597 6.396128 3.350248 2.059509 35 H 4.385403 4.993798 6.960770 2.518772 5.193365 36 H 4.793111 3.972440 5.478826 3.098251 5.152578 37 H 3.834859 4.670278 7.097214 3.840662 5.928395 38 H 5.210813 4.581359 6.362342 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867801 40 H 6.939635 2.571278 2.606877 5.834842 5.072022 41 H 8.342152 5.191410 2.595902 4.751921 5.411327 42 H 5.804319 3.104411 5.821593 4.844612 2.128883 43 H 2.454332 6.803622 11.093146 6.153125 6.663977 44 H 8.041777 6.158724 6.757017 4.640952 3.128744 45 H 4.446546 8.707409 12.660964 7.039567 8.054163 46 H 4.890843 7.367172 10.095600 3.866971 5.864833 47 H 6.788564 10.847587 14.509559 8.485259 9.696759 48 H 7.106886 9.825595 12.351831 6.130620 7.992959 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609352 10.661726 12.728453 0.000000 10 C 3.196929 2.982342 4.422285 10.314612 0.000000 11 C 2.488813 4.473506 5.861853 10.037636 1.558840 12 C 3.531724 2.428256 3.602863 10.315863 1.548867 13 C 4.647679 3.362948 4.198851 11.763892 1.535951 14 C 3.030248 5.405439 6.924491 10.114487 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193473 4.365713 12.868791 2.575219 17 C 5.470966 3.662066 4.526274 12.153631 2.547002 18 C 1.378657 6.015532 7.783870 6.865634 4.403988 19 C 6.838584 5.090712 4.838904 14.168413 3.864707 20 C 6.810389 4.650271 4.984066 13.510872 3.841248 21 C 6.032735 2.199831 1.321740 12.260749 3.532136 22 C 2.313047 6.492854 7.965919 7.770601 4.786520 23 C 7.377649 5.257625 5.110443 14.436950 4.329314 24 C 2.455896 6.719576 8.645124 5.390219 5.504288 25 C 6.432631 1.322165 1.354816 11.766013 4.084402 26 C 3.735008 7.950706 9.791252 4.831918 6.808006 27 C 2.834480 6.439242 8.540998 4.834573 5.528390 28 C 4.871457 8.791611 10.712847 3.509025 7.897646 29 C 4.217420 7.446988 9.579272 3.511681 6.820497 30 C 5.066254 8.568588 10.617686 2.595390 7.904922 31 C 6.467857 9.696411 11.761350 1.159592 9.225353 32 H 3.327041 4.964207 5.975476 10.936029 2.141888 33 H 2.939764 2.716228 4.201007 9.323352 2.162234 34 H 3.962227 3.304016 3.918040 10.953543 2.197181 35 H 2.797710 5.326784 7.104459 9.325288 2.824357 36 H 4.063488 5.509548 6.830678 11.073339 2.769543 37 H 3.273775 6.411327 7.882648 10.187619 3.500153 38 H 3.758192 2.000489 4.091746 9.617075 1.934365 39 H 5.238240 3.568283 4.854998 11.447924 2.707789 40 H 7.574958 5.907524 5.355629 15.011358 4.726909 41 H 7.550669 5.241575 5.596630 13.919701 4.710246 42 H 6.354502 3.227528 2.150735 12.856374 3.920776 43 H 3.355149 7.339159 8.710664 7.736965 5.802737 44 H 7.158016 2.101002 2.148895 11.966968 4.924221 45 H 4.091410 8.409892 10.102275 5.634196 7.118832 46 H 2.460308 5.628531 7.797461 5.654457 4.721717 47 H 5.835834 9.771880 11.632923 3.488634 8.887489 48 H 4.849654 7.531555 9.719664 3.493039 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557350 3.645102 1.394742 3.617760 4.905882 18 C 3.671235 4.389533 5.883455 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828530 20 C 4.735344 4.804603 2.437983 4.682948 6.160974 21 C 4.826774 2.529446 3.452183 6.031662 5.404311 22 C 3.915530 4.533652 6.174229 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495320 7.011515 5.345920 3.583926 25 C 5.612034 3.472841 4.080533 6.529465 6.168724 26 C 6.158895 6.674303 8.317526 6.586557 4.723122 27 C 5.213672 5.677221 6.993857 5.423876 4.118815 28 C 7.350135 7.783916 9.412277 7.668364 5.971499 29 C 6.574611 6.944638 8.260501 6.690985 5.503746 30 C 7.530688 7.903272 9.389226 7.715749 6.299608 31 C 8.911126 9.225605 10.690016 9.029043 7.717008 32 H 1.093918 2.827724 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742824 1.089183 2.866754 4.223812 3.053050 35 H 2.164460 4.178692 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418972 2.721290 3.771365 3.750354 39 H 3.737024 3.885829 2.128282 3.605529 4.927423 40 H 5.167452 5.066106 3.424095 5.669144 6.472903 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981465 2.865658 3.744826 6.269342 5.554749 43 H 4.951057 5.404352 7.173266 5.815712 3.496371 44 H 6.468624 4.455867 4.879415 7.253569 7.021092 45 H 6.341204 6.895803 8.601044 6.865368 4.848992 46 H 4.563306 5.029639 6.129377 4.699285 3.712496 47 H 8.288476 8.711149 10.405280 8.628045 6.867637 48 H 7.039482 7.344196 8.494952 7.041061 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159619 6.817216 4.214691 4.792359 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475671 9.244407 9.134918 25 C 4.665167 4.190962 7.298579 5.279309 4.852626 26 C 9.114736 9.126650 2.510811 10.480570 10.494042 27 C 8.058035 7.516598 2.481969 9.365530 8.895331 28 C 10.301110 10.112688 3.780918 11.659911 11.493282 29 C 9.374982 8.680464 3.761655 10.664448 10.047842 30 C 10.420037 9.915778 4.270280 11.745834 11.293782 31 C 11.766773 11.134312 5.706053 13.077637 12.501996 32 H 2.754564 3.834603 4.311216 3.979141 4.803563 33 H 4.136553 4.474145 3.595218 5.461187 5.726723 34 H 2.925502 4.168560 4.665042 4.208029 5.167779 35 H 4.584850 3.832165 4.099935 5.608361 4.993951 36 H 3.407930 2.989431 5.353593 4.192829 3.844904 37 H 4.580513 4.618208 4.323660 5.546479 5.574691 38 H 4.000048 2.889827 4.899361 5.051130 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387771 4.640399 7.064545 4.038745 5.153884 43 H 7.562229 8.310134 2.211255 8.906090 9.565532 44 H 5.550391 4.731352 8.028787 6.047012 5.284424 45 H 9.255536 9.529867 2.741097 10.621645 10.869816 46 H 7.277474 6.543046 2.667870 8.542950 7.913562 47 H 11.242529 11.149000 4.656681 12.608929 12.527319 48 H 9.698958 8.749936 4.629152 10.934664 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866305 0.000000 23 C 4.793850 8.835347 0.000000 24 C 7.815537 2.539695 9.776176 0.000000 25 C 2.088440 7.703351 5.338616 7.996109 0.000000 26 C 8.937130 3.036213 11.083958 1.399896 9.193773 27 C 7.882893 3.763272 9.709796 1.399801 7.701659 28 C 9.963275 4.416396 12.180090 2.421225 10.007249 29 C 9.026233 4.946948 10.938712 2.420743 8.650942 30 C 10.005085 5.212046 12.116564 2.794831 9.762575 31 C 11.234765 6.624042 13.387484 4.230629 10.839759 32 H 4.831031 4.224207 4.836036 5.693069 5.969554 33 H 3.243689 3.828587 6.113499 4.583716 3.882215 34 H 2.647356 4.487338 5.156665 5.919517 4.135011 35 H 6.336106 4.873695 5.751245 4.903354 6.507536 36 H 6.022387 5.793518 4.350088 6.404958 6.493073 37 H 6.910325 4.663014 5.961819 5.391756 7.550941 38 H 3.710506 5.645986 5.099920 5.567280 3.194694 39 H 4.616722 7.252120 3.371122 7.379534 4.215825 40 H 4.696478 8.505544 2.160668 9.964102 6.001010 41 H 5.604520 9.412639 2.142998 9.806287 5.337813 42 H 1.080399 6.909014 4.871769 8.183131 3.147900 43 H 7.603203 1.079780 9.804559 2.944167 8.505562 44 H 3.132249 8.544228 5.901774 8.590524 1.080246 45 H 9.154303 2.749588 11.339723 2.161278 9.635712 46 H 7.196557 4.020900 8.792436 2.144873 6.898412 47 H 10.862849 5.081890 13.177285 3.404603 10.968165 48 H 9.294955 5.885242 11.078803 3.404178 8.681401 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074901 7.518571 8.387755 33 H 5.724553 4.787501 6.794057 6.022797 6.923406 34 H 6.984839 6.322501 8.189330 7.630369 8.475191 35 H 6.201059 4.735795 7.148498 5.915640 7.027951 36 H 7.666699 6.401568 8.731058 7.638400 8.720942 37 H 6.497544 5.640447 7.608555 6.886916 7.780723 38 H 6.924817 5.149692 7.760977 6.221487 7.457397 39 H 8.772277 6.956583 9.650653 8.027891 9.321814 40 H 11.142448 10.192732 12.370525 11.518849 12.544986 41 H 11.187977 9.439861 12.114737 10.513991 11.810252 42 H 9.236967 8.417065 10.346158 9.618875 10.521088 43 H 2.934376 4.300241 4.263923 5.301912 5.288480 44 H 9.791096 8.146090 10.496863 8.975653 10.125503 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236399 3.322796 0.000000 34 H 9.838758 2.599351 1.779409 0.000000 35 H 8.276775 3.058763 4.259734 4.719460 0.000000 36 H 10.007165 2.497068 4.737582 4.538236 1.776550 37 H 9.099184 2.478859 4.892905 4.857138 1.774753 38 H 8.622250 4.034568 2.556319 3.475373 3.465767 39 H 10.471530 4.284516 4.507677 4.623012 3.500545 40 H 13.903439 4.514609 6.141099 4.682131 6.489099 41 H 12.955062 5.776759 6.575483 6.169364 5.545284 42 H 11.799545 4.751291 3.639658 2.544305 6.733430 43 H 6.629440 5.160917 4.660303 5.261527 5.932038 44 H 11.106882 6.907168 4.771392 5.186528 7.116386 45 H 4.584848 6.835917 5.985258 7.040341 6.638601 46 H 4.601286 5.572673 4.241982 5.787972 3.924600 47 H 2.673355 8.952497 7.710937 9.048766 8.151725 48 H 2.675252 8.047998 6.473118 8.134742 6.157053 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807085 0.000000 39 H 3.112133 4.660649 2.414699 0.000000 40 H 5.009888 6.209472 6.026408 4.947787 0.000000 41 H 4.499227 6.267752 4.753826 2.497872 4.296041 42 H 6.248806 7.041071 4.525604 5.267610 4.288040 43 H 6.833543 5.631236 6.633598 8.310235 9.343367 44 H 7.179933 8.307801 3.719953 4.594420 6.798939 45 H 7.953379 6.666535 7.480547 9.285830 11.195885 46 H 5.599750 5.074379 4.191363 5.927643 9.422300 47 H 9.703196 8.499249 8.807774 10.712409 13.282494 48 H 7.902944 7.329369 6.275546 7.992191 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055956 0.000000 43 H 10.455581 7.578039 0.000000 44 H 5.572014 4.163240 9.349221 0.000000 45 H 11.632932 9.331805 2.300109 10.314456 0.000000 46 H 8.414613 7.799138 4.763051 7.313995 4.292613 47 H 13.168795 11.199483 4.723375 11.467338 2.457634 48 H 10.448742 9.981466 6.318037 8.882936 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520006275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098264294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000048 -0.000001605 -0.000001080 2 9 0.000000111 -0.000001211 -0.000000441 3 9 -0.000000051 0.000000898 -0.000000276 4 8 -0.000000055 0.000000920 0.000000259 5 7 0.000000076 -0.000000542 0.000001527 6 7 -0.000000000 0.000000009 -0.000000666 7 7 -0.000000137 0.000000101 0.000001762 8 7 -0.000000093 -0.000000619 0.000002436 9 7 -0.000000050 0.000001128 0.000000385 10 6 0.000000016 0.000000087 -0.000000025 11 6 -0.000000008 -0.000000138 -0.000000917 12 6 0.000000058 -0.000000723 0.000000630 13 6 -0.000000033 0.000000286 -0.000000057 14 6 -0.000000027 0.000000538 -0.000001635 15 6 0.000000105 -0.000000822 -0.000000924 16 6 0.000000013 -0.000000330 -0.000000293 17 6 -0.000000095 0.000001151 0.000000002 18 6 0.000000053 -0.000000703 -0.000000685 19 6 0.000000004 -0.000000168 -0.000000385 20 6 -0.000000080 0.000001366 -0.000000029 21 6 0.000000080 -0.000000777 0.000001947 22 6 0.000000122 -0.000001742 -0.000000965 23 6 -0.000000042 0.000000677 -0.000000205 24 6 -0.000000016 -0.000000320 -0.000000499 25 6 0.000000111 0.000000485 0.000002810 26 6 0.000000085 -0.000000752 -0.000000605 27 6 0.000000001 0.000000472 -0.000000168 28 6 0.000000015 -0.000000353 -0.000000423 29 6 -0.000000007 0.000000808 0.000000131 30 6 0.000000009 0.000000437 -0.000000044 31 6 -0.000000163 0.000000759 0.000000253 32 1 0.000000035 -0.000000700 -0.000001179 33 1 0.000000049 -0.000000745 0.000000777 34 1 0.000000081 -0.000001338 0.000000412 35 1 -0.000000062 0.000001095 -0.000001371 36 1 -0.000000049 0.000000863 -0.000001672 37 1 -0.000000017 0.000000361 -0.000002265 38 1 -0.000000053 0.000000872 0.000000936 39 1 -0.000000096 0.000001672 0.000000180 40 1 0.000000052 -0.000000695 -0.000000506 41 1 -0.000000126 0.000002044 0.000000072 42 1 0.000000087 -0.000001500 0.000001627 43 1 0.000000140 -0.000002161 -0.000000934 44 1 -0.000000062 0.000000756 0.000003105 45 1 0.000000084 -0.000001420 -0.000000879 46 1 -0.000000042 0.000000828 -0.000000024 47 1 0.000000029 -0.000000754 -0.000000484 48 1 -0.000000100 0.000001504 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000079 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 31 DE= -3.18D-12 DEPred=-2.54D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00179 0.00306 0.00329 0.00513 0.00576 Eigenvalues --- 0.00859 0.01007 0.01235 0.01481 0.01516 Eigenvalues --- 0.01735 0.01828 0.01978 0.02092 0.02103 Eigenvalues --- 0.02153 0.02162 0.02177 0.02198 0.02204 Eigenvalues --- 0.02212 0.02216 0.02221 0.02242 0.02250 Eigenvalues --- 0.02272 0.02278 0.02287 0.02321 0.02493 Eigenvalues --- 0.02501 0.02548 0.02807 0.02896 0.03869 Eigenvalues --- 0.04839 0.05089 0.05128 0.05588 0.05632 Eigenvalues --- 0.05687 0.05730 0.06191 0.06362 0.06750 Eigenvalues --- 0.08064 0.08134 0.08199 0.09297 0.12479 Eigenvalues --- 0.14251 0.14940 0.15843 0.15919 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16021 Eigenvalues --- 0.16024 0.16073 0.16122 0.16390 0.17038 Eigenvalues --- 0.17642 0.19151 0.19864 0.21865 0.22129 Eigenvalues --- 0.22690 0.22840 0.23423 0.24040 0.24060 Eigenvalues --- 0.24330 0.24741 0.24894 0.24984 0.25056 Eigenvalues --- 0.25196 0.25434 0.25909 0.26679 0.27300 Eigenvalues --- 0.28383 0.28764 0.29548 0.30939 0.31337 Eigenvalues --- 0.31836 0.32606 0.33221 0.34258 0.34513 Eigenvalues --- 0.34564 0.34675 0.34818 0.34958 0.35115 Eigenvalues --- 0.35487 0.35493 0.35524 0.35581 0.35656 Eigenvalues --- 0.35734 0.35743 0.35987 0.36077 0.36284 Eigenvalues --- 0.36851 0.40123 0.40762 0.42025 0.42660 Eigenvalues --- 0.43122 0.43487 0.44929 0.45871 0.46454 Eigenvalues --- 0.46790 0.46971 0.47348 0.47720 0.47842 Eigenvalues --- 0.48073 0.49345 0.50065 0.50655 0.51984 Eigenvalues --- 0.52932 0.53549 0.54854 0.56329 0.61067 Eigenvalues --- 0.64466 0.65329 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.75814854D-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: 0.44784 0.55216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000010 0.000004 NO Predicted change in Energy=-1.910454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717584 2.594867 2 9 0 -3.548885 -0.960060 1.777143 3 9 0 -6.994214 -0.946773 -1.385138 4 8 0 -0.814728 0.224334 -1.276499 5 7 0 -2.100903 2.015148 0.698661 6 7 0 1.550645 -1.061464 0.252431 7 7 0 -1.835323 2.723430 -0.423111 8 7 0 -3.641124 3.568929 0.632062 9 7 0 8.615212 1.016001 -1.665450 10 6 0 -1.510278 -0.227864 -0.142806 11 6 0 -0.881165 -1.590430 0.278637 12 6 0 -1.349933 0.812076 0.993769 13 6 0 -2.997592 -0.431977 -0.467433 14 6 0 -0.814172 -2.562916 -0.903292 15 6 0 0.483998 -1.421566 0.894140 16 6 0 -3.942757 -0.784151 0.493860 17 6 0 -3.470349 -0.264276 -1.768849 18 6 0 2.651111 -0.991320 1.079926 19 6 0 -5.287146 -0.962664 0.219544 20 6 0 -4.810677 -0.433997 -2.097305 21 6 0 -3.184574 2.525705 1.303064 22 6 0 2.406355 -1.310034 2.386946 23 6 0 -5.698074 -0.780111 -1.091672 24 6 0 3.944756 -0.575511 0.504433 25 6 0 -2.785576 3.642716 -0.415851 26 6 0 5.143234 -0.716512 1.213994 27 6 0 3.977281 -0.024100 -0.781775 28 6 0 6.345935 -0.307012 0.661196 29 6 0 5.175266 0.386809 -1.344831 30 6 0 6.365642 0.248583 -0.623070 31 6 0 7.609871 0.672947 -1.200415 32 1 0 -1.538168 -2.008875 1.046691 33 1 0 -0.293305 1.071687 1.084141 34 1 0 -1.708878 0.423946 1.946047 35 1 0 -0.148191 -2.172050 -1.673119 36 1 0 -1.807149 -2.710100 -1.334755 37 1 0 -0.434975 -3.531404 -0.568739 38 1 0 -0.996050 1.174851 -1.371516 39 1 0 -2.754126 -0.000348 -2.537217 40 1 0 -5.985245 -1.232243 1.001554 41 1 0 -5.166313 -0.301464 -3.111714 42 1 0 -3.592565 2.113087 2.214411 43 1 0 3.089861 -1.315480 3.222837 44 1 0 -2.856082 4.391353 -1.191417 45 1 0 5.145767 -1.161666 2.202997 46 1 0 3.049083 0.078104 -1.331605 47 1 0 7.270706 -0.420629 1.215343 48 1 0 5.193850 0.815691 -2.340343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605621 4.266513 6.290416 0.000000 5 N 5.066098 3.480178 6.087667 2.960155 0.000000 6 N 2.560480 5.323554 8.701114 3.096109 4.795671 7 N 5.960091 4.620120 6.403908 2.831142 1.352985 8 N 7.148103 4.672414 5.975271 4.776759 2.188824 9 N 9.352006 12.795371 15.734841 9.471103 11.019184 10 C 3.850970 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124038 6.368030 2.390864 3.829409 12 C 3.657719 2.930790 6.372649 2.405411 1.448594 13 C 5.008643 2.370847 4.132818 2.418724 2.855214 14 C 3.924688 4.151209 6.406014 2.812126 5.018028 15 C 1.746906 4.154134 7.832253 3.017839 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357148 17 C 6.243278 3.614462 3.609800 2.744717 3.627639 18 C 2.535912 6.239154 9.955441 4.363783 5.636120 19 C 6.532830 2.334024 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353286 4.132158 4.599849 21 C 5.930203 3.536669 5.813595 4.191256 1.341758 22 C 1.716892 5.996601 10.135644 5.113756 5.850001 23 C 7.487792 3.589080 1.339357 4.989002 4.894733 24 C 3.983821 7.610671 11.107176 5.144333 6.580215 25 C 7.092847 5.155328 6.302028 4.038600 2.088036 26 C 4.711249 8.713747 12.414755 6.525723 7.759191 27 C 4.967390 8.004202 11.026743 4.823881 6.579859 28 C 6.084898 9.978942 13.511341 7.437210 8.760302 29 C 6.286413 9.363311 12.242398 5.992587 7.731105 30 C 6.763061 10.272277 13.434856 7.210082 8.749292 31 C 8.194841 11.664064 14.694792 8.436878 9.985345 32 H 2.779298 2.382553 6.067148 3.302696 4.078058 33 H 3.339766 3.899621 7.421165 2.561740 2.075120 34 H 3.325779 2.308599 6.396127 3.350247 2.059509 35 H 4.385405 4.993791 6.960766 2.518777 5.193366 36 H 4.793114 3.972429 5.478823 3.098257 5.152576 37 H 3.834864 4.670268 7.097213 3.840665 5.928394 38 H 5.210803 4.581360 6.362345 0.972311 2.492475 39 H 6.448017 4.490700 4.494592 2.324038 3.867794 40 H 6.939637 2.571278 2.606877 5.834843 5.072022 41 H 8.342154 5.191410 2.595902 4.751922 5.411321 42 H 5.804317 3.104407 5.821572 4.844607 2.128883 43 H 2.454332 6.803624 11.093148 6.153119 6.663975 44 H 8.041768 6.158729 6.757014 4.640949 3.128744 45 H 4.446546 8.707409 12.660964 7.039559 8.054153 46 H 4.890844 7.367176 10.095596 3.866970 5.864851 47 H 6.788565 10.847587 14.509557 8.485252 9.696753 48 H 7.106886 9.825599 12.351825 6.130618 7.992975 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661726 12.728463 0.000000 10 C 3.196928 2.982342 4.422280 10.314611 0.000000 11 C 2.488813 4.473506 5.861848 10.037635 1.558840 12 C 3.531725 2.428256 3.602863 10.315868 1.548867 13 C 4.647678 3.362948 4.198841 11.763889 1.535951 14 C 3.030249 5.405440 6.924485 10.114485 2.552523 15 C 1.295839 4.929035 6.479996 8.866221 2.545057 16 C 5.505693 4.193475 4.365705 12.868790 2.575219 17 C 5.470965 3.662063 4.526256 12.153624 2.547002 18 C 1.378657 6.015528 7.783872 6.865634 4.403987 19 C 6.838583 5.090714 4.838893 14.168411 3.864707 20 C 6.810388 4.650269 4.984045 13.510865 3.841248 21 C 6.032737 2.199831 1.321740 12.260760 3.532131 22 C 2.313046 6.492849 7.965921 7.770602 4.786518 23 C 7.377648 5.257625 5.110426 14.436945 4.329314 24 C 2.455896 6.719573 8.645128 5.390219 5.504287 25 C 6.432629 1.322165 1.354817 11.766015 4.084401 26 C 3.735009 7.950696 9.791250 4.831918 6.808003 27 C 2.834478 6.439249 8.541011 4.834573 5.528391 28 C 4.871458 8.791603 10.712848 3.509026 7.897643 29 C 4.217419 7.446994 9.579286 3.511681 6.820498 30 C 5.066253 8.568587 10.617693 2.595390 7.904921 31 C 6.467856 9.696410 11.761359 1.159592 9.225352 32 H 3.327041 4.964205 5.975470 10.936028 2.141887 33 H 2.939766 2.716226 4.201009 9.323359 2.162234 34 H 3.962230 3.304016 3.918041 10.953551 2.197181 35 H 2.797711 5.326787 7.104455 9.325285 2.824358 36 H 4.063488 5.509550 6.830669 11.073337 2.769543 37 H 3.273776 6.411328 7.882641 10.187618 3.500153 38 H 3.758186 2.000486 4.091741 9.617068 1.934365 39 H 5.238239 3.568278 4.854980 11.447916 2.707789 40 H 7.574958 5.907527 5.355622 15.011357 4.726909 41 H 7.550668 5.241571 5.596607 13.919692 4.710247 42 H 6.354506 3.227528 2.150735 12.856389 3.920770 43 H 3.355149 7.339153 8.710666 7.736967 5.802736 44 H 7.158013 2.101002 2.148895 11.966967 4.924219 45 H 4.091412 8.409877 10.102267 5.634196 7.118828 46 H 2.460305 5.628546 7.797481 5.654457 4.721720 47 H 5.835835 9.771868 11.632919 3.488634 8.887486 48 H 4.849652 7.531568 9.719684 3.493039 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490288 17 C 3.557352 3.645100 1.394742 3.617764 4.905883 18 C 3.671235 4.389534 5.883454 4.290833 2.217207 19 C 4.450871 4.387570 2.448597 4.881502 5.828531 20 C 4.735346 4.804600 2.437983 4.682950 6.160975 21 C 4.826770 2.529446 3.452174 6.031657 5.404312 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073162 5.078431 2.793470 5.202536 6.524793 24 C 4.936654 5.495323 7.011513 5.345920 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168723 26 C 6.158896 6.674301 8.317523 6.586561 4.723123 27 C 5.213670 5.677231 6.993856 5.423871 4.118814 28 C 7.350135 7.783916 9.412275 7.668367 5.971499 29 C 6.574609 6.944647 8.260499 6.690980 5.503745 30 C 7.530687 7.903277 9.389224 7.715749 6.299608 31 C 8.911126 9.225610 10.690013 9.029042 7.717008 32 H 1.093918 2.827720 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618513 34 H 2.742823 1.089183 2.866753 4.223811 3.053052 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222264 2.418969 2.721292 3.771369 3.750349 39 H 3.737028 3.885827 2.128282 3.605536 4.927425 40 H 5.167450 5.066105 3.424095 5.669138 6.472904 41 H 5.614126 5.714869 3.422368 5.378887 7.016232 42 H 4.981460 2.865658 3.744813 6.269333 5.554750 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468623 4.455866 4.879414 7.253569 7.021090 45 H 6.341207 6.895796 8.601042 6.865377 4.848994 46 H 4.563303 5.029654 6.129376 4.699275 3.712494 47 H 8.288477 8.711146 10.405277 8.628050 6.867638 48 H 7.039480 7.344209 8.494950 7.041053 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490673 4.159605 6.817219 4.214681 4.792343 22 C 6.646168 7.273231 1.367401 8.000516 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761988 1.475671 9.244407 9.134915 25 C 4.665168 4.190955 7.298576 5.279309 4.852618 26 C 9.114735 9.126647 2.510811 10.480570 10.494039 27 C 8.058035 7.516594 2.481969 9.365530 8.895327 28 C 10.301109 10.112684 3.780918 11.659910 11.493278 29 C 9.374982 8.680459 3.761655 10.664446 10.047836 30 C 10.420037 9.915773 4.270280 11.745832 11.293777 31 C 11.766772 11.134307 5.706053 13.077636 12.501990 32 H 2.754564 3.834607 4.311216 3.979141 4.803568 33 H 4.136552 4.474143 3.595219 5.461186 5.726721 34 H 2.925502 4.168559 4.665045 4.208028 5.167777 35 H 4.584845 3.832167 4.099935 5.608355 4.993950 36 H 3.407923 2.989436 5.353594 4.192823 3.844907 37 H 4.580508 4.618212 4.323662 5.546474 5.574694 38 H 4.000050 2.889830 4.899352 5.051133 4.203158 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387759 4.640382 7.064552 4.038730 5.153864 43 H 7.562231 8.310133 2.211255 8.906093 9.565533 44 H 5.550392 4.731345 8.028782 6.047014 5.284417 45 H 9.255535 9.529865 2.741097 10.621645 10.869814 46 H 7.277475 6.543043 2.667870 8.542949 7.913557 47 H 11.242528 11.148996 4.656681 12.608928 12.527315 48 H 9.698958 8.749930 4.629152 10.934662 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793836 8.835348 0.000000 24 C 7.815542 2.539696 9.776174 0.000000 25 C 2.088440 7.703347 5.338612 7.996107 0.000000 26 C 8.937130 3.036213 11.083957 1.399896 9.193764 27 C 7.882907 3.763273 9.709793 1.399801 7.701667 28 C 9.963277 4.416396 12.180087 2.421225 10.007241 29 C 9.026248 4.946949 10.938707 2.420743 8.650950 30 C 10.005094 5.212047 12.116561 2.794832 9.762575 31 C 11.234775 6.624043 13.387479 4.230629 10.839760 32 H 4.831025 4.224208 4.836039 5.693069 5.969551 33 H 3.243691 3.828584 6.113497 4.583719 3.882214 34 H 2.647357 4.487340 5.156664 5.919522 4.135012 35 H 6.336102 4.873695 5.751242 4.903354 6.507536 36 H 6.022379 5.793519 4.350086 6.404958 6.493072 37 H 6.910319 4.663016 5.961819 5.391757 7.550940 38 H 3.710501 5.645977 5.099923 5.567272 3.194692 39 H 4.616707 7.252118 3.371122 7.379530 4.215815 40 H 4.696471 8.505546 2.160668 9.964103 6.001012 41 H 5.604502 9.412639 2.142998 9.806283 5.337803 42 H 1.080399 6.909021 4.871750 8.183140 3.147900 43 H 7.603207 1.079780 9.804561 2.944167 8.505558 44 H 3.132249 8.544222 5.901771 8.590520 1.080246 45 H 9.154298 2.749586 11.339723 2.161278 9.635697 46 H 7.196577 4.020901 8.792432 2.144873 6.898428 47 H 10.862848 5.081889 13.177283 3.404603 10.968153 48 H 9.294975 5.885244 11.078798 3.404178 8.681416 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140260 8.074901 7.518569 8.387755 33 H 5.724550 4.787515 6.794056 6.022810 6.923413 34 H 6.984839 6.322512 8.189332 7.630380 8.475198 35 H 6.201064 4.735789 7.148501 5.915634 7.027950 36 H 7.666703 6.401563 8.731061 7.638394 8.720941 37 H 6.497551 5.640441 7.608561 6.886910 7.780723 38 H 6.924805 5.149690 7.760966 6.221485 7.457390 39 H 8.772272 6.956578 9.650647 8.027884 9.321807 40 H 11.142448 10.192732 12.370525 11.518848 12.544985 41 H 11.187974 9.439854 12.114732 10.513984 11.810245 42 H 9.236971 8.417082 10.346165 9.618893 10.521101 43 H 2.934375 4.300244 4.263922 5.301915 5.288481 44 H 9.791084 8.146096 10.496853 8.975659 10.125500 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236406 3.322793 0.000000 34 H 9.838765 2.599347 1.779409 0.000000 35 H 8.276773 3.058763 4.259739 4.719460 0.000000 36 H 10.007163 2.497068 4.737583 4.538234 1.776550 37 H 9.099184 2.478859 4.892906 4.857136 1.774753 38 H 8.622243 4.034567 2.556315 3.475371 3.465772 39 H 10.471523 4.284522 4.507675 4.623010 3.500550 40 H 13.903438 4.514608 6.141099 4.682131 6.489092 41 H 12.955054 5.776765 6.575481 6.169362 5.545286 42 H 11.799560 4.751283 3.639662 2.544306 6.733424 43 H 6.629441 5.160917 4.660300 5.261529 5.932039 44 H 11.106880 6.907166 4.771391 5.186528 7.116387 45 H 4.584848 6.835919 5.985249 7.040337 6.638610 46 H 4.601286 5.572670 4.242004 5.787988 3.924588 47 H 2.673355 8.952498 7.710933 9.048766 8.151730 48 H 2.675252 8.047996 6.473136 8.134756 6.157043 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807088 0.000000 39 H 3.112144 4.660657 2.414701 0.000000 40 H 5.009879 6.209465 6.026411 4.947787 0.000000 41 H 4.499233 6.267758 4.753829 2.497872 4.296042 42 H 6.248793 7.041063 4.525598 5.267594 4.288027 43 H 6.833543 5.631238 6.633589 8.310233 9.343370 44 H 7.179933 8.307801 3.719951 4.594410 6.798942 45 H 7.953387 6.666548 7.480533 9.285827 11.195886 46 H 5.599740 5.074365 4.191367 5.927638 9.422300 47 H 9.703201 8.499258 8.807761 10.712403 13.282494 48 H 7.902935 7.329358 6.275547 7.992183 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455581 7.578048 0.000000 44 H 5.572005 4.163240 9.349214 0.000000 45 H 11.632931 9.331805 2.300105 10.314439 0.000000 46 H 8.414606 7.799158 4.763054 7.314010 4.292613 47 H 13.168791 11.199487 4.723374 11.467323 2.457634 48 H 10.448733 9.981488 6.318040 8.882949 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525282838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103540578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2470 1010. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000211 -0.000002153 -0.000001212 2 9 0.000000024 -0.000001183 -0.000000369 3 9 -0.000000078 0.000000874 -0.000000283 4 8 -0.000000056 0.000000690 0.000000202 5 7 -0.000000175 -0.000000444 0.000001445 6 7 0.000000036 -0.000000430 -0.000000714 7 7 0.000000242 0.000000557 0.000002141 8 7 0.000000502 -0.000000072 0.000002950 9 7 -0.000000121 0.000001108 0.000000426 10 6 0.000000075 0.000000017 -0.000000028 11 6 -0.000000008 -0.000000167 -0.000000998 12 6 0.000000062 -0.000000709 0.000000696 13 6 -0.000000019 0.000000297 -0.000000153 14 6 -0.000000030 0.000000611 -0.000001580 15 6 -0.000000024 -0.000000140 -0.000000842 16 6 0.000000043 -0.000000385 -0.000000275 17 6 -0.000000056 0.000001143 0.000000032 18 6 0.000000034 -0.000000812 -0.000000730 19 6 -0.000000060 -0.000000150 -0.000000387 20 6 -0.000000093 0.000001332 -0.000000023 21 6 -0.000000065 -0.000000980 0.000001795 22 6 0.000000065 -0.000001329 -0.000000817 23 6 0.000000023 0.000000728 -0.000000222 24 6 0.000000063 -0.000000393 -0.000000484 25 6 -0.000000532 -0.000000236 0.000002243 26 6 0.000000029 -0.000000837 -0.000000655 27 6 -0.000000055 0.000000541 -0.000000073 28 6 0.000000009 -0.000000510 -0.000000380 29 6 -0.000000095 0.000000957 0.000000130 30 6 -0.000000078 0.000000403 -0.000000005 31 6 0.000000113 0.000000854 0.000000121 32 1 0.000000067 -0.000000765 -0.000001230 33 1 0.000000057 -0.000000721 0.000000812 34 1 0.000000056 -0.000001281 0.000000424 35 1 -0.000000055 0.000001112 -0.000001381 36 1 -0.000000048 0.000000870 -0.000001664 37 1 -0.000000006 0.000000364 -0.000002281 38 1 -0.000000085 0.000000921 0.000000840 39 1 -0.000000102 0.000001641 0.000000174 40 1 0.000000051 -0.000000685 -0.000000502 41 1 -0.000000113 0.000002021 0.000000087 42 1 0.000000089 -0.000001471 0.000001624 43 1 0.000000129 -0.000002130 -0.000000926 44 1 -0.000000051 0.000000763 0.000003119 45 1 0.000000105 -0.000001509 -0.000000935 46 1 -0.000000064 0.000000921 0.000000005 47 1 0.000000077 -0.000000845 -0.000000527 48 1 -0.000000095 0.000001610 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000100 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 32 DE= 5.00D-12 DEPred=-1.91D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00095 0.00313 0.00374 0.00428 0.00639 Eigenvalues --- 0.00796 0.01037 0.01226 0.01500 0.01548 Eigenvalues --- 0.01785 0.01847 0.01974 0.02096 0.02103 Eigenvalues --- 0.02152 0.02163 0.02180 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02224 0.02248 0.02267 Eigenvalues --- 0.02275 0.02284 0.02289 0.02320 0.02470 Eigenvalues --- 0.02513 0.02541 0.02746 0.02898 0.03864 Eigenvalues --- 0.04868 0.05026 0.05124 0.05568 0.05633 Eigenvalues --- 0.05692 0.05848 0.06323 0.06428 0.06749 Eigenvalues --- 0.08075 0.08152 0.08214 0.09321 0.12452 Eigenvalues --- 0.14512 0.14918 0.15822 0.15958 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16021 Eigenvalues --- 0.16037 0.16075 0.16134 0.16353 0.17064 Eigenvalues --- 0.17546 0.19137 0.20324 0.21939 0.22247 Eigenvalues --- 0.22770 0.22975 0.23442 0.24025 0.24136 Eigenvalues --- 0.24284 0.24735 0.24938 0.24978 0.25098 Eigenvalues --- 0.25188 0.25453 0.25918 0.26739 0.27301 Eigenvalues --- 0.28327 0.28958 0.29563 0.31025 0.31306 Eigenvalues --- 0.31815 0.32695 0.33275 0.34272 0.34514 Eigenvalues --- 0.34565 0.34676 0.34831 0.34963 0.35098 Eigenvalues --- 0.35491 0.35496 0.35542 0.35577 0.35654 Eigenvalues --- 0.35733 0.35745 0.35991 0.36082 0.36285 Eigenvalues --- 0.36896 0.40209 0.40817 0.42034 0.42651 Eigenvalues --- 0.43180 0.43514 0.44996 0.45903 0.46373 Eigenvalues --- 0.46784 0.46998 0.47366 0.47711 0.47833 Eigenvalues --- 0.48100 0.49203 0.50045 0.50653 0.52090 Eigenvalues --- 0.52917 0.53566 0.54889 0.56333 0.61144 Eigenvalues --- 0.64408 0.65353 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.69224371D-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: 0.55128 0.44872 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 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 0.00000 0.00000 2.11246 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 -0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00001 0.00689 D2 -3.13928 -0.00000 -0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 -0.00000 -0.00000 -0.00001 -0.00002 -2.82997 D6 -0.74460 -0.00000 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0.00001 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 -0.00000 -0.00001 -0.00836 D29 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00001 0.00001 -0.90486 D31 1.26214 0.00000 0.00000 0.00001 0.00001 1.26216 D32 -2.97465 0.00000 0.00000 0.00001 0.00001 -2.97464 D33 -2.97529 0.00000 0.00000 0.00001 0.00001 -2.97528 D34 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80827 D35 1.23811 0.00000 0.00000 0.00001 0.00001 1.23813 D36 1.19094 -0.00000 0.00000 0.00001 0.00001 1.19095 D37 -2.92524 -0.00000 0.00000 0.00001 0.00001 -2.92523 D38 -0.87884 0.00000 0.00000 0.00001 0.00001 -0.87883 D39 1.23647 0.00000 0.00000 0.00001 0.00001 1.23648 D40 -0.84736 0.00000 -0.00000 0.00001 0.00000 -0.84735 D41 -2.95359 0.00000 -0.00000 0.00001 0.00001 -2.95359 D42 -2.99251 -0.00000 -0.00000 0.00001 0.00000 -2.99250 D43 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0.00000 0.00000 1.05869 D62 -1.03114 0.00000 -0.00000 0.00000 0.00000 -1.03114 D63 1.92870 0.00000 0.00000 0.00001 0.00001 1.92871 D64 -1.21801 0.00000 -0.00000 0.00001 0.00001 -1.21800 D65 -2.17722 0.00000 0.00000 0.00001 0.00001 -2.17721 D66 0.95926 0.00000 -0.00000 0.00001 0.00001 0.95927 D67 -0.10619 0.00000 0.00000 0.00001 0.00001 -0.10618 D68 3.03029 -0.00000 -0.00000 0.00001 0.00001 3.03030 D69 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13978 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D74 0.01398 -0.00000 -0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 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-3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.892649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717614 2.594854 2 9 0 -3.548879 -0.960024 1.777152 3 9 0 -6.994223 -0.946768 -1.385112 4 8 0 -0.814734 0.224322 -1.276519 5 7 0 -2.100887 2.015149 0.698649 6 7 0 1.550642 -1.061469 0.252425 7 7 0 -1.835331 2.723419 -0.423136 8 7 0 -3.641098 3.568941 0.632077 9 7 0 8.615208 1.016035 -1.665419 10 6 0 -1.510278 -0.227868 -0.142818 11 6 0 -0.881168 -1.590436 0.278625 12 6 0 -1.349917 0.812076 0.993751 13 6 0 -2.997594 -0.431976 -0.467435 14 6 0 -0.814175 -2.562922 -0.903304 15 6 0 0.483994 -1.421576 0.894131 16 6 0 -3.942757 -0.784132 0.493869 17 6 0 -3.470357 -0.264295 -1.768850 18 6 0 2.651107 -0.991331 1.079922 19 6 0 -5.287147 -0.962642 0.219562 20 6 0 -4.810687 -0.434014 -2.097297 21 6 0 -3.184540 2.525719 1.303076 22 6 0 2.406350 -1.310056 2.386940 23 6 0 -5.698081 -0.780108 -1.091655 24 6 0 3.944752 -0.575514 0.504436 25 6 0 -2.785581 3.642710 -0.415862 26 6 0 5.143229 -0.716518 1.213998 27 6 0 3.977278 -0.024090 -0.781767 28 6 0 6.345930 -0.307009 0.661207 29 6 0 5.175264 0.386828 -1.344817 30 6 0 6.365638 0.248598 -0.623054 31 6 0 7.609867 0.672973 -1.200391 32 1 0 -1.538174 -2.008880 1.046677 33 1 0 -0.293287 1.071684 1.084109 34 1 0 -1.708851 0.423951 1.946035 35 1 0 -0.148190 -2.172057 -1.673129 36 1 0 -1.807151 -2.710101 -1.334771 37 1 0 -0.434984 -3.531411 -0.568750 38 1 0 -0.996066 1.174836 -1.371546 39 1 0 -2.754135 -0.000382 -2.537226 40 1 0 -5.985245 -1.232206 1.001579 41 1 0 -5.166327 -0.301497 -3.111707 42 1 0 -3.592509 2.113113 2.214437 43 1 0 3.089855 -1.315507 3.222832 44 1 0 -2.856101 4.391339 -1.191433 45 1 0 5.145760 -1.161682 2.202997 46 1 0 3.049082 0.078117 -1.331598 47 1 0 7.270700 -0.420629 1.215354 48 1 0 5.193848 0.815719 -2.340324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742495 4.676589 0.000000 4 O 4.605635 4.266513 6.290415 0.000000 5 N 5.066110 3.480159 6.087671 2.960159 0.000000 6 N 2.560480 5.323551 8.701114 3.096116 4.795661 7 N 5.960114 4.620094 6.403892 2.831143 1.352985 8 N 7.148108 4.672390 5.975293 4.776772 2.188824 9 N 9.352005 12.795355 15.734850 9.471107 11.019154 10 C 3.850977 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124049 6.368027 2.390864 3.829409 12 C 3.657731 2.930784 6.372654 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855216 14 C 3.924682 4.151232 6.406019 2.812120 5.018029 15 C 1.746906 4.154133 7.832249 3.017846 4.304754 16 C 5.227043 1.353843 3.587264 3.733065 3.357140 17 C 6.243276 3.614462 3.609800 2.744716 3.627653 18 C 2.535912 6.239145 9.955439 4.363792 5.636111 19 C 6.532823 2.334024 2.342933 4.863088 4.387370 20 C 7.389338 4.108553 2.353285 4.132157 4.599862 21 C 5.930204 3.536651 5.813622 4.191267 1.341758 22 C 1.716892 5.996592 10.135636 5.113769 5.850000 23 C 7.487785 3.589080 1.339356 4.989001 4.894737 24 C 3.983821 7.610661 11.107177 5.144341 6.580198 25 C 7.092864 5.155298 6.302017 4.038607 2.088036 26 C 4.711248 8.713735 12.414754 6.525732 7.759176 27 C 4.967390 8.004191 11.026749 4.823886 6.579835 28 C 6.084897 9.978928 13.511343 7.437218 8.760282 29 C 6.286413 9.363299 12.242406 5.992591 7.731077 30 C 6.763060 10.272264 13.434862 7.210087 8.749266 31 C 8.194840 11.664049 14.694799 8.436883 9.985316 32 H 2.779297 2.382567 6.067137 3.302695 4.078061 33 H 3.339791 3.899619 7.421168 2.561737 2.075120 34 H 3.325779 2.308595 6.396137 3.350247 2.059509 35 H 4.385398 4.993811 6.960780 2.518772 5.193367 36 H 4.793109 3.972461 5.478831 3.098245 5.152579 37 H 3.834853 4.670292 7.097214 3.840661 5.928395 38 H 5.210828 4.581351 6.362333 0.972311 2.492481 39 H 6.448016 4.490700 4.494592 2.324037 3.867814 40 H 6.939629 2.571279 2.606877 5.834842 5.072012 41 H 8.342147 5.191410 2.595903 4.751921 5.411339 42 H 5.804306 3.104399 5.821622 4.844620 2.128883 43 H 2.454332 6.803612 11.093139 6.153133 6.663975 44 H 8.041789 6.158695 6.756992 4.640954 3.128744 45 H 4.446545 8.707397 12.660959 7.039569 8.054143 46 H 4.890845 7.367167 10.095604 3.866973 5.864826 47 H 6.788564 10.847573 14.509557 8.485260 9.696734 48 H 7.106887 9.825587 12.351837 6.130620 7.992944 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609353 10.661717 12.728427 0.000000 10 C 3.196926 2.982338 4.422287 10.314605 0.000000 11 C 2.488813 4.473504 5.861852 10.037637 1.558840 12 C 3.531710 2.428256 3.602863 10.315837 1.548868 13 C 4.647678 3.362936 4.198853 11.763889 1.535951 14 C 3.030252 5.405435 6.924495 10.114496 2.552523 15 C 1.295840 4.929042 6.479994 8.866222 2.545058 16 C 5.505691 4.193454 4.365701 12.868784 2.575219 17 C 5.470966 3.662061 4.526290 12.153634 2.547002 18 C 1.378657 6.015537 7.783861 6.865634 4.403986 19 C 6.838582 5.090692 4.838893 14.168409 3.864707 20 C 6.810389 4.650263 4.984082 13.510878 3.841248 21 C 6.032722 2.199831 1.321740 12.260716 3.532139 22 C 2.313047 6.492866 7.965914 7.770600 4.786520 23 C 7.377648 5.257609 5.110446 14.436952 4.329314 24 C 2.455896 6.719577 8.645110 5.390219 5.504284 25 C 6.432630 1.322165 1.354816 11.766002 4.084400 26 C 3.735009 7.950703 9.791230 4.831917 6.808001 27 C 2.834479 6.439244 8.540989 4.834573 5.528386 28 C 4.871458 8.791606 10.712822 3.509025 7.897640 29 C 4.217420 7.446986 9.579258 3.511681 6.820492 30 C 5.066254 8.568583 10.617664 2.595390 7.904916 31 C 6.467857 9.696403 11.761326 1.159592 9.225346 32 H 3.327041 4.964203 5.975472 10.936030 2.141887 33 H 2.939747 2.716232 4.201008 9.323320 2.162233 34 H 3.962207 3.304016 3.918039 10.953509 2.197182 35 H 2.797712 5.326783 7.104467 9.325295 2.824359 36 H 4.063490 5.509539 6.830683 11.073346 2.769542 37 H 3.273782 6.411325 7.882649 10.187636 3.500153 38 H 3.758199 2.000489 4.091753 9.617077 1.934364 39 H 5.238240 3.568287 4.855023 11.447931 2.707789 40 H 7.574956 5.907500 5.355611 15.011352 4.726909 41 H 7.550670 5.241571 5.596654 13.919711 4.710246 42 H 6.354484 3.227528 2.150735 12.856330 3.920782 43 H 3.355149 7.339173 8.710658 7.736964 5.802738 44 H 7.158019 2.101002 2.148895 11.966967 4.924217 45 H 4.091412 8.409889 10.102250 5.634196 7.118827 46 H 2.460307 5.628536 7.797460 5.654458 4.721714 47 H 5.835835 9.771873 11.632893 3.488633 8.887483 48 H 4.849654 7.531554 9.719654 3.493040 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081920 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173292 3.085544 1.393360 3.860597 4.490286 17 C 3.557345 3.645107 1.394742 3.617756 4.905880 18 C 3.671235 4.389521 5.883452 4.290835 2.217207 19 C 4.450873 4.387571 2.448596 4.881517 5.828528 20 C 4.735339 4.804608 2.437983 4.682945 6.160972 21 C 4.826774 2.529446 3.452191 6.031667 5.404305 22 C 3.915531 4.533647 6.174228 4.771494 2.436466 23 C 5.073160 5.078435 2.793470 5.202542 6.524790 24 C 4.936655 5.495303 7.011512 5.345924 3.583926 25 C 5.612032 3.472841 4.080524 6.529464 6.168727 26 C 6.158897 6.674282 8.317522 6.586565 4.723123 27 C 5.213671 5.677204 6.993856 5.423879 4.118815 28 C 7.350136 7.783893 9.412273 7.668373 5.971499 29 C 6.574610 6.944618 8.260499 6.690989 5.503746 30 C 7.530688 7.903249 9.389223 7.715757 6.299608 31 C 8.911127 9.225580 10.690013 9.029051 7.717008 32 H 1.093918 2.827726 2.628510 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175104 2.618512 34 H 2.742822 1.089183 2.866759 4.223812 3.053038 35 H 2.164459 4.178690 3.549744 1.090386 2.748400 36 H 2.171207 4.246977 2.712799 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222265 2.418974 2.721283 3.771362 3.750363 39 H 3.737016 3.885836 2.128281 3.605517 4.927422 40 H 5.167455 5.066105 3.424095 5.669157 6.472902 41 H 5.614116 5.714877 3.422368 5.378877 7.016227 42 H 4.981467 2.865657 3.744842 6.269350 5.554738 43 H 4.951057 5.404348 7.173264 5.815710 3.496371 44 H 6.468621 4.455866 4.879402 7.253566 7.021097 45 H 6.341207 6.895782 8.601040 6.865377 4.848993 46 H 4.563304 5.029625 6.129377 4.699284 3.712495 47 H 8.288477 8.711125 10.405276 8.628055 6.867638 48 H 7.039481 7.344177 8.494951 7.041064 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790906 0.000000 19 C 1.383653 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490676 4.159639 6.817200 4.214691 4.792381 22 C 6.646162 7.273231 1.367401 8.000508 8.541748 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890274 7.761992 1.475672 9.244403 9.134919 25 C 4.665146 4.190964 7.298580 5.279286 4.852624 26 C 9.114729 9.126650 2.510811 10.480564 10.494042 27 C 8.058031 7.516601 2.481970 9.365528 8.895335 28 C 10.301103 10.112689 3.780918 11.659905 11.493284 29 C 9.374978 8.680468 3.761655 10.664445 10.047847 30 C 10.420031 9.915780 4.270280 11.745830 11.293786 31 C 11.766766 11.134315 5.706053 13.077633 12.502001 32 H 2.754564 3.834593 4.311216 3.979138 4.803553 33 H 4.136552 4.474147 3.595206 5.461187 5.726725 34 H 2.925506 4.168568 4.665020 4.208035 5.167788 35 H 4.584862 3.832168 4.099935 5.608373 4.993956 36 H 3.407946 2.989423 5.353595 4.192844 3.844899 37 H 4.580522 4.618201 4.323665 5.546486 5.574684 38 H 4.000040 2.889821 4.899372 5.051121 4.203148 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387780 4.640428 7.064520 4.038761 5.153918 43 H 7.562223 8.310133 2.211255 8.906082 9.565530 44 H 5.550366 4.731347 8.028794 6.046983 5.284414 45 H 9.255528 9.529866 2.741097 10.621638 10.869815 46 H 7.277473 6.543051 2.667871 8.542950 7.913567 47 H 11.242521 11.149000 4.656681 12.608922 12.527320 48 H 9.698955 8.749941 4.629152 10.934663 10.085218 21 22 23 24 25 21 C 0.000000 22 C 6.866293 0.000000 23 C 4.793863 8.835342 0.000000 24 C 7.815515 2.539695 9.776175 0.000000 25 C 2.088440 7.703358 5.338602 7.996107 0.000000 26 C 8.937100 3.036212 11.083956 1.399896 9.193766 27 C 7.882876 3.763273 9.709798 1.399801 7.701660 28 C 9.963242 4.416395 12.180088 2.421225 10.007239 29 C 9.026212 4.946949 10.938714 2.420743 8.650940 30 C 10.005056 5.212046 12.116565 2.794831 9.762568 31 C 11.234733 6.624042 13.387485 4.230629 10.839749 32 H 4.831030 4.224207 4.836029 5.693069 5.969548 33 H 3.243687 3.828589 6.113500 4.583695 3.882217 34 H 2.647354 4.487322 5.156673 5.919490 4.135010 35 H 6.336112 4.873693 5.751254 4.903357 6.507539 36 H 6.022396 5.793518 4.350094 6.404961 6.493068 37 H 6.910327 4.663014 5.961820 5.391766 7.550940 38 H 3.710513 5.646001 5.099911 5.567289 3.194698 39 H 4.616747 7.252121 3.371122 7.379537 4.215838 40 H 4.696472 8.505536 2.160668 9.964097 6.000982 41 H 5.604547 9.412638 2.142998 9.806290 5.337818 42 H 1.080399 6.908991 4.871797 8.183100 3.147899 43 H 7.603190 1.079780 9.804553 2.944167 8.505571 44 H 3.132249 8.544241 5.901751 8.590530 1.080246 45 H 9.154271 2.749585 11.339719 2.161278 9.635703 46 H 7.196548 4.020902 8.792439 2.144873 6.898419 47 H 10.862812 5.081888 13.177283 3.404603 10.968152 48 H 9.294937 5.885243 11.078807 3.404178 8.681401 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140261 8.074902 7.518571 8.387756 33 H 5.724530 4.787478 6.794030 6.022769 6.923378 34 H 6.984808 6.322477 8.189297 7.630342 8.475160 35 H 6.201065 4.735797 7.148505 5.915644 7.027957 36 H 7.666706 6.401569 8.731066 7.638402 8.720947 37 H 6.497559 5.640455 7.608571 6.886926 7.780737 38 H 6.924824 5.149700 7.760982 6.221493 7.457402 39 H 8.772280 6.956588 9.650657 8.027898 9.321819 40 H 11.142440 10.192729 12.370518 11.518845 12.544980 41 H 11.187980 9.439867 12.114742 10.514000 11.810259 42 H 9.236926 8.417040 10.346114 9.618845 10.521049 43 H 2.934373 4.300243 4.263921 5.301914 5.288480 44 H 9.791097 8.146098 10.496863 8.975659 10.125504 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236368 3.322803 0.000000 34 H 9.838725 2.599354 1.779409 0.000000 35 H 8.276782 3.058763 4.259727 4.719457 0.000000 36 H 10.007171 2.497069 4.737580 4.538242 1.776550 37 H 9.099200 2.478858 4.892904 4.857136 1.774753 38 H 8.622253 4.034567 2.556321 3.475376 3.465767 39 H 10.471537 4.284505 4.507678 4.623020 3.500541 40 H 13.903433 4.514609 6.141099 4.682136 6.489114 41 H 12.955070 5.776748 6.575486 6.169374 5.545286 42 H 11.799503 4.751292 3.639654 2.544303 6.733438 43 H 6.629439 5.160917 4.660307 5.261511 5.932035 44 H 11.106882 6.907161 4.771396 5.186527 7.116389 45 H 4.584848 6.835919 5.985238 7.040309 6.638608 46 H 4.601286 5.572671 4.241962 5.787953 3.924598 47 H 2.673354 8.952499 7.710909 9.048731 8.151734 48 H 2.675252 8.047997 6.473091 8.134717 6.157055 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968873 4.807084 0.000000 39 H 3.112114 4.660636 2.414696 0.000000 40 H 5.009907 6.209483 6.026399 4.947787 0.000000 41 H 4.499216 6.267742 4.753820 2.497873 4.296041 42 H 6.248822 7.041076 4.525611 5.267640 4.288049 43 H 6.833542 5.631235 6.633616 8.310237 9.343357 44 H 7.179923 8.307799 3.719955 4.594428 6.798904 45 H 7.953388 6.666551 7.480555 9.285832 11.195876 46 H 5.599747 5.074381 4.191373 5.927649 9.422299 47 H 9.703205 8.499268 8.807779 10.712413 13.282485 48 H 7.902945 7.329377 6.275550 7.992198 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055994 0.000000 43 H 10.455579 7.578013 0.000000 44 H 5.572011 4.163240 9.349236 0.000000 45 H 11.632933 9.331761 2.300103 10.314455 0.000000 46 H 8.414620 7.799122 4.763054 7.314008 4.292613 47 H 13.168800 11.199434 4.723372 11.467335 2.457634 48 H 10.448753 9.981441 6.318039 8.882944 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525485697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103743612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 2804 2461. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000089 -0.000001583 -0.000000989 2 9 0.000000123 -0.000001239 -0.000000395 3 9 -0.000000197 0.000000888 -0.000000339 4 8 -0.000000132 0.000000857 0.000000227 5 7 -0.000000118 -0.000000545 0.000001539 6 7 -0.000000147 -0.000000082 -0.000000641 7 7 -0.000000259 0.000000170 0.000001981 8 7 -0.000000207 -0.000000633 0.000002315 9 7 -0.000000154 0.000001061 0.000000391 10 6 0.000000004 0.000000192 0.000000000 11 6 0.000000133 -0.000000249 -0.000000904 12 6 0.000000094 -0.000000745 0.000000565 13 6 -0.000000086 0.000000220 0.000000127 14 6 -0.000000058 0.000000657 -0.000001524 15 6 0.000000122 -0.000000731 -0.000001136 16 6 0.000000198 -0.000000263 -0.000000497 17 6 -0.000000088 0.000001170 -0.000000015 18 6 0.000000213 -0.000000688 -0.000000623 19 6 -0.000000222 -0.000000199 -0.000000533 20 6 -0.000000079 0.000001384 -0.000000072 21 6 0.000000302 -0.000000901 0.000001963 22 6 0.000000045 -0.000001686 -0.000000985 23 6 0.000000167 0.000000650 0.000000056 24 6 -0.000000020 -0.000000338 -0.000000512 25 6 0.000000310 0.000000570 0.000002673 26 6 -0.000000041 -0.000000776 -0.000000673 27 6 -0.000000042 0.000000442 0.000000034 28 6 0.000000043 -0.000000406 -0.000000534 29 6 -0.000000026 0.000000915 0.000000107 30 6 -0.000000071 0.000000333 0.000000082 31 6 0.000000143 0.000000915 0.000000167 32 1 0.000000021 -0.000000734 -0.000001166 33 1 0.000000045 -0.000000726 0.000000803 34 1 0.000000075 -0.000001339 0.000000395 35 1 -0.000000072 0.000001076 -0.000001377 36 1 -0.000000071 0.000000861 -0.000001681 37 1 0.000000002 0.000000330 -0.000002282 38 1 0.000000046 0.000000901 0.000000928 39 1 -0.000000103 0.000001696 0.000000183 40 1 0.000000101 -0.000000705 -0.000000498 41 1 -0.000000129 0.000002057 0.000000083 42 1 0.000000043 -0.000001547 0.000001612 43 1 0.000000115 -0.000002182 -0.000000931 44 1 -0.000000096 0.000000802 0.000003113 45 1 0.000000119 -0.000001481 -0.000000904 46 1 -0.000000088 0.000000898 -0.000000026 47 1 0.000000047 -0.000000821 -0.000000511 48 1 -0.000000093 0.000001557 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000064 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 33 DE= 1.14D-11 DEPred=-3.89D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00146 0.00305 0.00316 0.00468 0.00583 Eigenvalues --- 0.00814 0.01009 0.01238 0.01483 0.01505 Eigenvalues --- 0.01751 0.01834 0.01974 0.02087 0.02102 Eigenvalues --- 0.02152 0.02162 0.02167 0.02194 0.02205 Eigenvalues --- 0.02213 0.02218 0.02222 0.02232 0.02255 Eigenvalues --- 0.02275 0.02280 0.02288 0.02317 0.02455 Eigenvalues --- 0.02520 0.02555 0.02758 0.02907 0.03863 Eigenvalues --- 0.04814 0.05018 0.05125 0.05578 0.05633 Eigenvalues --- 0.05695 0.05846 0.06325 0.06399 0.06870 Eigenvalues --- 0.08028 0.08144 0.08226 0.09327 0.12488 Eigenvalues --- 0.13883 0.15045 0.15821 0.15922 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16015 Eigenvalues --- 0.16022 0.16067 0.16122 0.16377 0.17030 Eigenvalues --- 0.17517 0.19170 0.20270 0.21765 0.22122 Eigenvalues --- 0.22645 0.22848 0.23431 0.23999 0.24059 Eigenvalues --- 0.24304 0.24741 0.24876 0.24944 0.25036 Eigenvalues --- 0.25187 0.25453 0.25914 0.26658 0.27301 Eigenvalues --- 0.28306 0.28890 0.29559 0.30859 0.31380 Eigenvalues --- 0.31876 0.32554 0.33275 0.34240 0.34514 Eigenvalues --- 0.34564 0.34674 0.34819 0.34956 0.35096 Eigenvalues --- 0.35479 0.35491 0.35510 0.35581 0.35649 Eigenvalues --- 0.35737 0.35746 0.35982 0.36071 0.36291 Eigenvalues --- 0.36928 0.40113 0.40766 0.42021 0.42639 Eigenvalues --- 0.42999 0.43480 0.44859 0.45839 0.46392 Eigenvalues --- 0.46775 0.46957 0.47305 0.47708 0.47848 Eigenvalues --- 0.48084 0.49216 0.50015 0.50706 0.52004 Eigenvalues --- 0.52938 0.53552 0.54905 0.56493 0.61150 Eigenvalues --- 0.64408 0.65358 1.28304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.56364740D-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: 0.94754 0.05246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.919560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717582 2.594870 2 9 0 -3.548885 -0.960052 1.777146 3 9 0 -6.994213 -0.946779 -1.385136 4 8 0 -0.814728 0.224332 -1.276500 5 7 0 -2.100903 2.015151 0.698656 6 7 0 1.550645 -1.061462 0.252433 7 7 0 -1.835322 2.723431 -0.423118 8 7 0 -3.641129 3.568926 0.632047 9 7 0 8.615212 1.016003 -1.665448 10 6 0 -1.510278 -0.227863 -0.142805 11 6 0 -0.881165 -1.590428 0.278642 12 6 0 -1.349933 0.812081 0.993767 13 6 0 -2.997591 -0.431977 -0.467432 14 6 0 -0.814172 -2.562918 -0.903284 15 6 0 0.483998 -1.421562 0.894144 16 6 0 -3.942757 -0.784148 0.493863 17 6 0 -3.470349 -0.264281 -1.768848 18 6 0 2.651112 -0.991320 1.079927 19 6 0 -5.287146 -0.962663 0.219547 20 6 0 -4.810676 -0.434004 -2.097304 21 6 0 -3.184579 2.525706 1.303054 22 6 0 2.406357 -1.310032 2.386948 23 6 0 -5.698073 -0.780115 -1.091670 24 6 0 3.944757 -0.575511 0.504434 25 6 0 -2.785579 3.642713 -0.415864 26 6 0 5.143238 -0.716541 1.213982 27 6 0 3.977277 -0.024070 -0.781762 28 6 0 6.345940 -0.307041 0.661184 29 6 0 5.175262 0.386840 -1.344817 30 6 0 6.365642 0.248584 -0.623068 31 6 0 7.609871 0.672949 -1.200413 32 1 0 -1.538168 -2.008871 1.046697 33 1 0 -0.293305 1.071692 1.084138 34 1 0 -1.708877 0.423953 1.946046 35 1 0 -0.148190 -2.172053 -1.673113 36 1 0 -1.807149 -2.710102 -1.334747 37 1 0 -0.434976 -3.531405 -0.568728 38 1 0 -0.996051 1.174848 -1.371519 39 1 0 -2.754125 -0.000355 -2.537217 40 1 0 -5.985245 -1.232240 1.001557 41 1 0 -5.166312 -0.301475 -3.111714 42 1 0 -3.592571 2.113089 2.214400 43 1 0 3.089864 -1.315477 3.222838 44 1 0 -2.856085 4.391347 -1.191433 45 1 0 5.145774 -1.161722 2.202974 46 1 0 3.049076 0.078157 -1.331582 47 1 0 7.270714 -0.420682 1.215320 48 1 0 5.193843 0.815745 -2.340319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605623 4.266513 6.290416 0.000000 5 N 5.066104 3.480177 6.087668 2.960155 0.000000 6 N 2.560480 5.323555 8.701113 3.096108 4.795671 7 N 5.960097 4.620120 6.403911 2.831143 1.352985 8 N 7.148109 4.672409 5.975265 4.776757 2.188824 9 N 9.352005 12.795371 15.734842 9.471103 11.019184 10 C 3.850972 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368029 2.390864 3.829409 12 C 3.657725 2.930790 6.372650 2.405411 1.448594 13 C 5.008646 2.370847 4.132818 2.418724 2.855214 14 C 3.924686 4.151209 6.406012 2.812125 5.018028 15 C 1.746906 4.154134 7.832252 3.017839 4.304757 16 C 5.227049 1.353844 3.587264 3.733066 3.357148 17 C 6.243280 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239155 9.955441 4.363783 5.636122 19 C 6.532832 2.334024 2.342933 4.863088 4.387376 20 C 7.389345 4.108552 2.353286 4.132158 4.599850 21 C 5.930209 3.536664 5.813590 4.191254 1.341758 22 C 1.716892 5.996604 10.135644 5.113757 5.850006 23 C 7.487794 3.589080 1.339357 4.989002 4.894734 24 C 3.983820 7.610672 11.107176 5.144333 6.580216 25 C 7.092853 5.155325 6.302025 4.038599 2.088036 26 C 4.711249 8.713751 12.414755 6.525727 7.759207 27 C 4.967388 8.004198 11.026742 4.823876 6.579843 28 C 6.084897 9.978946 13.511342 7.437213 8.760316 29 C 6.286412 9.363307 12.242397 5.992584 7.731090 30 C 6.763060 10.272277 13.434856 7.210082 8.749291 31 C 8.194840 11.664064 14.694792 8.436879 9.985344 32 H 2.779298 2.382553 6.067147 3.302696 4.078059 33 H 3.339772 3.899621 7.421166 2.561740 2.075120 34 H 3.325785 2.308599 6.396128 3.350247 2.059509 35 H 4.385403 4.993792 6.960765 2.518777 5.193367 36 H 4.793112 3.972430 5.478821 3.098256 5.152576 37 H 3.834860 4.670269 7.097211 3.840665 5.928394 38 H 5.210807 4.581359 6.362345 0.972311 2.492475 39 H 6.448018 4.490700 4.494592 2.324038 3.867795 40 H 6.939639 2.571278 2.606877 5.834843 5.072023 41 H 8.342154 5.191410 2.595902 4.751922 5.411322 42 H 5.804324 3.104400 5.821565 4.844604 2.128883 43 H 2.454333 6.803627 11.093150 6.153121 6.663981 44 H 8.041774 6.158726 6.757012 4.640948 3.128745 45 H 4.446546 8.707416 12.660964 7.039564 8.054180 46 H 4.890842 7.367168 10.095594 3.866961 5.864819 47 H 6.788565 10.847594 14.509558 8.485257 9.696774 48 H 7.106885 9.825592 12.351824 6.130612 7.992951 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661724 12.728465 0.000000 10 C 3.196928 2.982343 4.422277 10.314611 0.000000 11 C 2.488813 4.473507 5.861846 10.037636 1.558840 12 C 3.531725 2.428256 3.602863 10.315867 1.548867 13 C 4.647678 3.362950 4.198836 11.763890 1.535951 14 C 3.030249 5.405441 6.924481 10.114487 2.552523 15 C 1.295840 4.929036 6.479996 8.866221 2.545058 16 C 5.505693 4.193477 4.365699 12.868790 2.575219 17 C 5.470964 3.662066 4.526250 12.153625 2.547002 18 C 1.378657 6.015530 7.783877 6.865633 4.403987 19 C 6.838583 5.090716 4.838887 14.168411 3.864707 20 C 6.810387 4.650272 4.984039 13.510866 3.841248 21 C 6.032737 2.199831 1.321740 12.260761 3.532128 22 C 2.313047 6.492853 7.965928 7.770600 4.786520 23 C 7.377647 5.257628 5.110419 14.436946 4.329314 24 C 2.455896 6.719574 8.645132 5.390219 5.504287 25 C 6.432629 1.322165 1.354816 11.766016 4.084399 26 C 3.735007 7.950712 9.791271 4.831918 6.808007 27 C 2.834481 6.439231 8.540995 4.834573 5.528387 28 C 4.871456 8.791616 10.712867 3.509025 7.897647 29 C 4.217421 7.446978 9.579270 3.511681 6.820495 30 C 5.066254 8.568586 10.617696 2.595390 7.904921 31 C 6.467857 9.696409 11.761361 1.159592 9.225352 32 H 3.327041 4.964206 5.975467 10.936029 2.141887 33 H 2.939766 2.716225 4.201011 9.323358 2.162234 34 H 3.962230 3.304016 3.918041 10.953549 2.197181 35 H 2.797710 5.326788 7.104451 9.325287 2.824359 36 H 4.063488 5.509550 6.830663 11.073339 2.769543 37 H 3.273777 6.411329 7.882638 10.187621 3.500153 38 H 3.758186 2.000488 4.091739 9.617069 1.934365 39 H 5.238238 3.568280 4.854974 11.447916 2.707789 40 H 7.574958 5.907529 5.355616 15.011358 4.726909 41 H 7.550667 5.241574 5.596600 13.919693 4.710247 42 H 6.354506 3.227528 2.150735 12.856391 3.920767 43 H 3.355149 7.339158 8.710675 7.736964 5.802738 44 H 7.158012 2.101002 2.148895 11.966967 4.924218 45 H 4.091408 8.409903 10.102302 5.634197 7.118834 46 H 2.460311 5.628511 7.797446 5.654458 4.721711 47 H 5.835833 9.771889 11.632949 3.488634 8.887491 48 H 4.849656 7.531540 9.719655 3.493039 7.131860 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490288 17 C 3.557352 3.645101 1.394742 3.617762 4.905883 18 C 3.671235 4.389537 5.883454 4.290832 2.217207 19 C 4.450870 4.387571 2.448597 4.881502 5.828531 20 C 4.735345 4.804601 2.437983 4.682948 6.160975 21 C 4.826768 2.529446 3.452169 6.031653 5.404312 22 C 3.915530 4.533655 6.174231 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202535 6.524793 24 C 4.936654 5.495324 7.011513 5.345920 3.583926 25 C 5.612032 3.472841 4.080528 6.529462 6.168723 26 C 6.158894 6.674313 8.317526 6.586551 4.723121 27 C 5.213673 5.677219 6.993853 5.423882 4.118816 28 C 7.350133 7.783925 9.412277 7.668360 5.971498 29 C 6.574612 6.944636 8.260497 6.690990 5.503747 30 C 7.530688 7.903277 9.389224 7.715750 6.299608 31 C 8.911126 9.225609 10.690014 9.029043 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053053 35 H 2.164460 4.178695 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418969 2.721291 3.771368 3.750350 39 H 3.737027 3.885827 2.128282 3.605535 4.927424 40 H 5.167450 5.066106 3.424095 5.669137 6.472904 41 H 5.614125 5.714869 3.422368 5.378885 7.016231 42 H 4.981457 2.865657 3.744807 6.269329 5.554750 43 H 4.951057 5.404355 7.173269 5.815711 3.496371 44 H 6.468621 4.455866 4.879412 7.253567 7.021090 45 H 6.341201 6.895816 8.601046 6.865358 4.848990 46 H 4.563309 5.029629 6.129371 4.699298 3.712498 47 H 8.288474 8.711161 10.405281 8.628038 6.867636 48 H 7.039485 7.344191 8.494946 7.041070 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490667 4.159600 6.817223 4.214676 4.792338 22 C 6.646170 7.273232 1.367401 8.000518 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761988 1.475671 9.244407 9.134915 25 C 4.665165 4.190952 7.298579 5.279306 4.852615 26 C 9.114738 9.126648 2.510810 10.480572 10.494039 27 C 8.058032 7.516593 2.481969 9.365527 8.895326 28 C 10.301112 10.112685 3.780917 11.659912 11.493279 29 C 9.374979 8.680458 3.761655 10.664444 10.047835 30 C 10.420037 9.915773 4.270280 11.745833 11.293777 31 C 11.766772 11.134307 5.706053 13.077636 12.501990 32 H 2.754564 3.834607 4.311216 3.979141 4.803567 33 H 4.136553 4.474143 3.595222 5.461187 5.726721 34 H 2.925503 4.168560 4.665047 4.208029 5.167778 35 H 4.584845 3.832166 4.099933 5.608355 4.993949 36 H 3.407923 2.989434 5.353592 4.192821 3.844905 37 H 4.580507 4.618211 4.323660 5.546473 5.574692 38 H 4.000049 2.889829 4.899354 5.051132 4.203158 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387752 4.640376 7.064556 4.038722 5.153858 43 H 7.562234 8.310135 2.211255 8.906095 9.565534 44 H 5.550390 4.731343 8.028785 6.047011 5.284415 45 H 9.255540 9.529865 2.741096 10.621648 10.869814 46 H 7.277469 6.543040 2.667870 8.542945 7.913555 47 H 11.242533 11.148997 4.656681 12.608931 12.527316 48 H 9.698954 8.749929 4.629152 10.934659 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793831 8.835349 0.000000 24 C 7.815546 2.539695 9.776174 0.000000 25 C 2.088441 7.703353 5.338609 7.996111 0.000000 26 C 8.937149 3.036214 11.083958 1.399896 9.193783 27 C 7.882892 3.763271 9.709792 1.399801 7.701650 28 C 9.963294 4.416397 12.180088 2.421224 10.007259 29 C 9.026234 4.946947 10.938707 2.420743 8.650934 30 C 10.005096 5.212045 12.116561 2.794831 9.762577 31 C 11.234776 6.624042 13.387480 4.230629 10.839761 32 H 4.831022 4.224208 4.836038 5.693069 5.969550 33 H 3.243693 3.828590 6.113498 4.583721 3.882215 34 H 2.647357 4.487344 5.156665 5.919523 4.135012 35 H 6.336100 4.873693 5.751241 4.903353 6.507535 36 H 6.022374 5.793517 4.350084 6.404958 6.493068 37 H 6.910316 4.663013 5.961816 5.391757 7.550939 38 H 3.710500 5.645980 5.099923 5.567274 3.194690 39 H 4.616703 7.252119 3.371122 7.379529 4.215812 40 H 4.696466 8.505548 2.160668 9.964103 6.001010 41 H 5.604497 9.412640 2.142998 9.806283 5.337800 42 H 1.080399 6.909028 4.871743 8.183144 3.147900 43 H 7.603216 1.079780 9.804562 2.944166 8.505565 44 H 3.132250 8.544228 5.901769 8.590523 1.080246 45 H 9.154329 2.749590 11.339723 2.161278 9.635729 46 H 7.196545 4.020898 8.792430 2.144873 6.898392 47 H 10.862874 5.081891 13.177285 3.404603 10.968180 48 H 9.294949 5.885241 11.078797 3.404178 8.681386 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724565 4.787499 6.794068 6.022796 6.923412 34 H 6.984850 6.322501 8.189341 7.630370 8.475197 35 H 6.201052 4.735802 7.148492 5.915646 7.027951 36 H 7.666693 6.401573 8.731054 7.638404 8.720941 37 H 6.497537 5.640457 7.608550 6.886925 7.780725 38 H 6.924814 5.149681 7.760974 6.221477 7.457391 39 H 8.772272 6.956577 9.650648 8.027884 9.321807 40 H 11.142451 10.192730 12.370528 11.518846 12.544986 41 H 11.187974 9.439854 12.114732 10.513984 11.810245 42 H 9.236991 8.417068 10.346183 9.618880 10.521103 43 H 2.934377 4.300239 4.263923 5.301910 5.288479 44 H 9.791104 8.146078 10.496871 8.975642 10.125502 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236405 3.322793 0.000000 34 H 9.838764 2.599348 1.779409 0.000000 35 H 8.276775 3.058763 4.259738 4.719461 0.000000 36 H 10.007165 2.497068 4.737583 4.538234 1.776550 37 H 9.099186 2.478858 4.892907 4.857136 1.774753 38 H 8.622244 4.034567 2.556315 3.475372 3.465772 39 H 10.471523 4.284522 4.507674 4.623011 3.500549 40 H 13.903439 4.514608 6.141100 4.682132 6.489092 41 H 12.955054 5.776765 6.575481 6.169363 5.545285 42 H 11.799562 4.751280 3.639664 2.544306 6.733421 43 H 6.629438 5.160917 4.660305 5.261533 5.932036 44 H 11.106881 6.907165 4.771391 5.186528 7.116385 45 H 4.584848 6.835914 5.985274 7.040356 6.638590 46 H 4.601286 5.572675 4.241972 5.787966 3.924615 47 H 2.673354 8.952495 7.710951 9.048780 8.151717 48 H 2.675252 8.048000 6.473114 8.134739 6.157063 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807088 0.000000 39 H 3.112142 4.660656 2.414700 0.000000 40 H 5.009878 6.209463 6.026410 4.947787 0.000000 41 H 4.499230 6.267756 4.753828 2.497873 4.296041 42 H 6.248788 7.041059 4.525597 5.267589 4.288019 43 H 6.833542 5.631235 6.633592 8.310234 9.343373 44 H 7.179930 8.307799 3.719949 4.594407 6.798940 45 H 7.953369 6.666521 7.480546 9.285827 11.195890 46 H 5.599761 5.074397 4.191346 5.927636 9.422295 47 H 9.703189 8.499240 8.807773 10.712404 13.282498 48 H 7.902952 7.329383 6.275533 7.992182 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055928 0.000000 43 H 10.455582 7.578057 0.000000 44 H 5.572002 4.163240 9.349222 0.000000 45 H 11.632929 9.331837 2.300115 10.314471 0.000000 46 H 8.414606 7.799129 4.763047 7.313972 4.292612 47 H 13.168791 11.199514 4.723377 11.467351 2.457635 48 H 10.448734 9.981464 6.318034 8.882917 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525462409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103719995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2599 159. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3273 2857. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000136 -0.000002066 -0.000001107 2 9 0.000000053 -0.000001208 -0.000000261 3 9 -0.000000021 0.000000887 -0.000000267 4 8 -0.000000095 0.000000674 0.000000251 5 7 -0.000000205 -0.000000487 0.000001461 6 7 -0.000000014 -0.000000322 -0.000000600 7 7 0.000000203 0.000000491 0.000001562 8 7 0.000000611 -0.000000396 0.000002950 9 7 -0.000000042 0.000001157 0.000000405 10 6 0.000000202 -0.000000013 -0.000000256 11 6 0.000000012 -0.000000142 -0.000000998 12 6 0.000000203 -0.000000894 0.000000693 13 6 0.000000072 0.000000371 -0.000000102 14 6 -0.000000031 0.000000612 -0.000001571 15 6 0.000000108 -0.000000291 -0.000000987 16 6 0.000000050 -0.000000389 -0.000000179 17 6 -0.000000219 0.000001134 -0.000000173 18 6 0.000000061 -0.000000761 -0.000000754 19 6 -0.000000208 -0.000000142 -0.000000437 20 6 -0.000000020 0.000001337 0.000000030 21 6 -0.000000410 -0.000000429 0.000001900 22 6 0.000000082 -0.000001449 -0.000000920 23 6 -0.000000002 0.000000764 -0.000000340 24 6 0.000000025 -0.000000388 -0.000000467 25 6 -0.000000431 -0.000000152 0.000002634 26 6 0.000000026 -0.000000789 -0.000000646 27 6 -0.000000003 0.000000510 -0.000000144 28 6 -0.000000010 -0.000000334 -0.000000496 29 6 0.000000068 0.000000830 0.000000174 30 6 0.000000032 0.000000463 -0.000000088 31 6 -0.000000231 0.000000716 0.000000268 32 1 0.000000019 -0.000000755 -0.000001192 33 1 0.000000125 -0.000000676 0.000000819 34 1 -0.000000003 -0.000001339 0.000000524 35 1 -0.000000057 0.000001114 -0.000001367 36 1 -0.000000061 0.000000866 -0.000001664 37 1 -0.000000007 0.000000376 -0.000002287 38 1 -0.000000083 0.000000962 0.000000879 39 1 -0.000000108 0.000001604 0.000000195 40 1 0.000000061 -0.000000672 -0.000000470 41 1 -0.000000093 0.000002010 0.000000141 42 1 0.000000137 -0.000001499 0.000001610 43 1 0.000000148 -0.000002134 -0.000000896 44 1 -0.000000048 0.000000697 0.000003129 45 1 0.000000088 -0.000001422 -0.000000872 46 1 -0.000000049 0.000000824 -0.000000029 47 1 0.000000037 -0.000000759 -0.000000472 48 1 -0.000000107 0.000001511 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000138 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 34 DE= -5.55D-11 DEPred=-1.92D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00191 0.00311 0.00364 0.00417 0.00665 Eigenvalues --- 0.00815 0.01020 0.01233 0.01489 0.01513 Eigenvalues --- 0.01750 0.01837 0.01995 0.02092 0.02103 Eigenvalues --- 0.02152 0.02162 0.02178 0.02199 0.02207 Eigenvalues --- 0.02213 0.02217 0.02228 0.02240 0.02257 Eigenvalues --- 0.02275 0.02280 0.02287 0.02330 0.02494 Eigenvalues --- 0.02519 0.02551 0.02855 0.02906 0.03857 Eigenvalues --- 0.04909 0.05091 0.05133 0.05582 0.05632 Eigenvalues --- 0.05693 0.05775 0.06167 0.06363 0.06814 Eigenvalues --- 0.08085 0.08138 0.08189 0.09307 0.12432 Eigenvalues --- 0.14364 0.14932 0.15826 0.15936 0.15964 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16022 0.16079 0.16121 0.16381 0.17034 Eigenvalues --- 0.17785 0.19195 0.19796 0.21883 0.22138 Eigenvalues --- 0.22753 0.22835 0.23397 0.23988 0.24056 Eigenvalues --- 0.24369 0.24735 0.24870 0.24955 0.25169 Eigenvalues --- 0.25290 0.25447 0.25916 0.26765 0.27301 Eigenvalues --- 0.28436 0.28928 0.29536 0.30990 0.31285 Eigenvalues --- 0.31914 0.32688 0.33233 0.34247 0.34513 Eigenvalues --- 0.34560 0.34684 0.34819 0.34944 0.35101 Eigenvalues --- 0.35490 0.35493 0.35523 0.35582 0.35659 Eigenvalues --- 0.35732 0.35747 0.35988 0.36078 0.36267 Eigenvalues --- 0.36882 0.39909 0.40882 0.42014 0.42624 Eigenvalues --- 0.43153 0.43536 0.45010 0.45868 0.46287 Eigenvalues --- 0.46782 0.46848 0.47333 0.47707 0.47846 Eigenvalues --- 0.48133 0.49188 0.50009 0.50648 0.52111 Eigenvalues --- 0.52900 0.53572 0.54739 0.56408 0.61101 Eigenvalues --- 0.64238 0.65277 1.28304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.58995791D-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= 1.91215498D-03 Quartic linear search produced a step of -0.17465. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 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-0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.299883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717579 2.594868 2 9 0 -3.548884 -0.960060 1.777148 3 9 0 -6.994222 -0.946756 -1.385122 4 8 0 -0.814731 0.224313 -1.276507 5 7 0 -2.100887 2.015145 0.698650 6 7 0 1.550644 -1.061484 0.252425 7 7 0 -1.835296 2.723425 -0.423121 8 7 0 -3.641099 3.568933 0.632039 9 7 0 8.615203 1.016041 -1.665430 10 6 0 -1.510279 -0.227877 -0.142809 11 6 0 -0.881168 -1.590443 0.278639 12 6 0 -1.349926 0.812068 0.993761 13 6 0 -2.997594 -0.431985 -0.467431 14 6 0 -0.814181 -2.562933 -0.903287 15 6 0 0.483996 -1.421578 0.894138 16 6 0 -3.942758 -0.784152 0.493866 17 6 0 -3.470355 -0.264281 -1.768845 18 6 0 2.651108 -0.991326 1.079922 19 6 0 -5.287150 -0.962657 0.219554 20 6 0 -4.810685 -0.433994 -2.097296 21 6 0 -3.184561 2.525707 1.303045 22 6 0 2.406351 -1.310022 2.386946 23 6 0 -5.698080 -0.780103 -1.091661 24 6 0 3.944752 -0.575513 0.504431 25 6 0 -2.785548 3.642713 -0.415871 26 6 0 5.143233 -0.716542 1.213980 27 6 0 3.977272 -0.024066 -0.781762 28 6 0 6.345933 -0.307031 0.661188 29 6 0 5.175257 0.386853 -1.344813 30 6 0 6.365636 0.248600 -0.623062 31 6 0 7.609863 0.672977 -1.200400 32 1 0 -1.538169 -2.008884 1.046696 33 1 0 -0.293296 1.071672 1.084130 34 1 0 -1.708872 0.423946 1.946042 35 1 0 -0.148204 -2.172070 -1.673119 36 1 0 -1.807160 -2.710118 -1.334745 37 1 0 -0.434984 -3.531420 -0.568732 38 1 0 -0.996037 1.174834 -1.371520 39 1 0 -2.754132 -0.000357 -2.537215 40 1 0 -5.985247 -1.232231 1.001567 41 1 0 -5.166323 -0.301461 -3.111705 42 1 0 -3.592559 2.113093 2.214390 43 1 0 3.089854 -1.315450 3.222839 44 1 0 -2.856046 4.391348 -1.191438 45 1 0 5.145768 -1.161728 2.202969 46 1 0 3.049072 0.078158 -1.331584 47 1 0 7.270706 -0.420670 1.215326 48 1 0 5.193837 0.815763 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605617 4.266514 6.290414 0.000000 5 N 5.066087 3.480187 6.087668 2.960156 0.000000 6 N 2.560481 5.323556 8.701118 3.096112 4.795669 7 N 5.960077 4.620134 6.403920 2.831145 1.352986 8 N 7.148092 4.672425 5.975268 4.776755 2.188824 9 N 9.352003 12.795364 15.734844 9.471101 11.019150 10 C 3.850965 2.894519 5.668665 1.404825 2.467391 11 C 2.836694 3.124039 6.368034 2.390864 3.829411 12 C 3.657709 2.930794 6.372647 2.405412 1.448595 13 C 5.008639 2.370848 4.132818 2.418723 2.855219 14 C 3.924692 4.151209 6.406021 2.812123 5.018029 15 C 1.746907 4.154134 7.832256 3.017838 4.304753 16 C 5.227042 1.353844 3.587265 3.733066 3.357156 17 C 6.243276 3.614463 3.609800 2.744714 3.627638 18 C 2.535912 6.239151 9.955442 4.363780 5.636106 19 C 6.532828 2.334025 2.342933 4.863088 4.387381 20 C 7.389343 4.108553 2.353285 4.132155 4.599849 21 C 5.930194 3.536676 5.813584 4.191252 1.341759 22 C 1.716892 5.996595 10.135642 5.113750 5.849980 23 C 7.487791 3.589080 1.339357 4.989000 4.894735 24 C 3.983820 7.610668 11.107177 5.144331 6.580196 25 C 7.092834 5.155340 6.302032 4.038598 2.088036 26 C 4.711248 8.713745 12.414755 6.525724 7.759185 27 C 4.967388 8.004195 11.026744 4.823874 6.579819 28 C 6.084896 9.978939 13.511343 7.437211 8.760290 29 C 6.286411 9.363303 12.242400 5.992582 7.731063 30 C 6.763059 10.272272 13.434858 7.210080 8.749263 31 C 8.194838 11.664058 14.694794 8.436876 9.985313 32 H 2.779295 2.382554 6.067155 3.302697 4.078063 33 H 3.339752 3.899624 7.421164 2.561742 2.075119 34 H 3.325770 2.308602 6.396125 3.350248 2.059509 35 H 4.385410 4.993790 6.960769 2.518772 5.193364 36 H 4.793116 3.972427 5.478831 3.098256 5.152580 37 H 3.834871 4.670270 7.097224 3.840662 5.928396 38 H 5.210789 4.581366 6.362354 0.972311 2.492473 39 H 6.448015 4.490700 4.494592 2.324034 3.867790 40 H 6.939635 2.571278 2.606878 5.834842 5.072028 41 H 8.342153 5.191410 2.595902 4.751919 5.411318 42 H 5.804312 3.104410 5.821553 4.844603 2.128884 43 H 2.454333 6.803615 11.093144 6.153111 6.663947 44 H 8.041754 6.158742 6.757024 4.640946 3.128744 45 H 4.446545 8.707409 12.660963 7.039561 8.054161 46 H 4.890842 7.367166 10.095597 3.866959 5.864797 47 H 6.788563 10.847586 14.509558 8.485254 9.696747 48 H 7.106884 9.825589 12.351828 6.130611 7.992922 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609355 10.661680 12.728416 0.000000 10 C 3.196929 2.982347 4.422279 10.314606 0.000000 11 C 2.488814 4.473509 5.861849 10.037640 1.558840 12 C 3.531725 2.428255 3.602863 10.315847 1.548867 13 C 4.647680 3.362961 4.198842 11.763887 1.535951 14 C 3.030250 5.405443 6.924484 10.114505 2.552522 15 C 1.295839 4.929030 6.479993 8.866222 2.545056 16 C 5.505695 4.193491 4.365712 12.868786 2.575219 17 C 5.470968 3.662073 4.526249 12.153626 2.547002 18 C 1.378657 6.015508 7.783857 6.865633 4.403983 19 C 6.838586 5.090729 4.838898 14.168409 3.864707 20 C 6.810392 4.650279 4.984037 13.510869 3.841248 21 C 6.032736 2.199831 1.321740 12.260724 3.532129 22 C 2.313047 6.492822 7.965899 7.770597 4.786511 23 C 7.377652 5.257638 5.110423 14.436947 4.329314 24 C 2.455897 6.719546 8.645106 5.390219 5.504283 25 C 6.432623 1.322165 1.354816 11.765965 4.084402 26 C 3.735006 7.950682 9.791244 4.831918 6.808002 27 C 2.834485 6.439199 8.540964 4.834573 5.528383 28 C 4.871456 8.791581 10.712832 3.509025 7.897642 29 C 4.217425 7.446941 9.579234 3.511681 6.820491 30 C 5.066256 8.568548 10.617657 2.595390 7.904916 31 C 6.467859 9.696367 11.761316 1.159592 9.225347 32 H 3.327041 4.964212 5.975475 10.936031 2.141888 33 H 2.939763 2.716221 4.201010 9.323333 2.162234 34 H 3.962232 3.304016 3.918042 10.953531 2.197182 35 H 2.797714 5.326785 7.104449 9.325310 2.824356 36 H 4.063490 5.509559 6.830670 11.073359 2.769544 37 H 3.273775 6.411331 7.882642 10.187641 3.500153 38 H 3.758177 2.000488 4.091738 9.617044 1.934366 39 H 5.238242 3.568282 4.854968 11.447919 2.707788 40 H 7.574960 5.907542 5.355628 15.011354 4.726909 41 H 7.550672 5.241579 5.596595 13.919698 4.710246 42 H 6.354508 3.227529 2.150734 12.856359 3.920767 43 H 3.355150 7.339118 8.710636 7.736957 5.802726 44 H 7.158005 2.101002 2.148894 11.966909 4.924221 45 H 4.091405 8.409877 10.102278 5.634197 7.118828 46 H 2.460317 5.628480 7.797418 5.654458 4.721708 47 H 5.835832 9.771853 11.632913 3.488634 8.887485 48 H 4.849660 7.531501 9.719616 3.493039 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891776 3.867122 2.493731 0.000000 16 C 3.173289 3.085547 1.393359 3.860582 4.490288 17 C 3.557356 3.645098 1.394742 3.617769 4.905885 18 C 3.671235 4.389524 5.883451 4.290839 2.217207 19 C 4.450874 4.387571 2.448597 4.881506 5.828533 20 C 4.735350 4.804598 2.437983 4.682956 6.160978 21 C 4.826771 2.529447 3.452170 6.031655 5.404310 22 C 3.915530 4.533635 6.174224 4.771504 2.436466 23 C 5.073166 5.078429 2.793470 5.202542 6.524796 24 C 4.936655 5.495311 7.011511 5.345929 3.583926 25 C 5.612033 3.472840 4.080537 6.529464 6.168717 26 C 6.158894 6.674298 8.317523 6.586559 4.723120 27 C 5.213677 5.677204 6.993852 5.423895 4.118817 28 C 7.350135 7.783909 9.412274 7.668371 5.971498 29 C 6.574616 6.944620 8.260495 6.691005 5.503749 30 C 7.530691 7.903259 9.389222 7.715764 6.299609 31 C 8.911130 9.225590 10.690011 9.029060 7.717009 32 H 1.093918 2.827722 2.628519 2.152571 2.111245 33 H 2.842757 1.091800 3.461438 4.175106 2.618506 34 H 2.742825 1.089183 2.866753 4.223813 3.053052 35 H 2.164460 4.178692 3.549733 1.090386 2.748404 36 H 2.171207 4.246975 2.712795 1.092624 3.446397 37 H 2.164374 4.705784 4.022902 1.092559 2.726894 38 H 3.222262 2.418965 2.721300 3.771368 3.750340 39 H 3.737030 3.885823 2.128281 3.605541 4.927426 40 H 5.167453 5.066106 3.424094 5.669141 6.472906 41 H 5.614130 5.714865 3.422368 5.378895 7.016234 42 H 4.981460 2.865659 3.744805 6.269331 5.554751 43 H 4.951056 5.404329 7.173258 5.815722 3.496371 44 H 6.468623 4.455866 4.879422 7.253570 7.021083 45 H 6.341199 6.895803 8.601041 6.865363 4.848988 46 H 4.563314 5.029616 6.129370 4.699312 3.712501 47 H 8.288474 8.711144 10.405277 8.628049 6.867635 48 H 7.039490 7.344174 8.494946 7.041088 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790904 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490674 4.159593 6.817209 4.214678 4.792330 22 C 6.646163 7.273228 1.367401 8.000512 8.541748 23 C 2.365390 2.384829 8.629562 1.386173 1.385123 24 C 7.890276 7.761988 1.475671 9.244406 9.134915 25 C 4.665179 4.190954 7.298557 5.279318 4.852619 26 C 9.114734 9.126647 2.510810 10.480569 10.494039 27 C 8.058030 7.516594 2.481970 9.365527 8.895328 28 C 10.301108 10.112685 3.780917 11.659910 11.493280 29 C 9.374977 8.680460 3.761655 10.664444 10.047838 30 C 10.420033 9.915774 4.270280 11.745831 11.293779 31 C 11.766768 11.134308 5.706052 13.077634 12.501993 32 H 2.754567 3.834612 4.311215 3.979147 4.803574 33 H 4.136553 4.474142 3.595204 5.461187 5.726719 34 H 2.925503 4.168557 4.665038 4.208028 5.167774 35 H 4.584843 3.832168 4.099944 5.608356 4.993952 36 H 3.407923 2.989444 5.353599 4.192826 3.844916 37 H 4.580511 4.618219 4.323668 5.546481 5.574703 38 H 4.000057 2.889839 4.899335 5.051141 4.203167 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387753 4.640366 7.064546 4.038718 5.153845 43 H 7.562223 8.310127 2.211255 8.906087 9.565528 44 H 5.550405 4.731348 8.028761 6.047027 5.284423 45 H 9.255534 9.529864 2.741095 10.621645 10.869813 46 H 7.277468 6.543041 2.667871 8.542946 7.913558 47 H 11.242527 11.148997 4.656681 12.608928 12.527316 48 H 9.698952 8.749931 4.629152 10.934659 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866291 0.000000 23 C 4.793827 8.835345 0.000000 24 C 7.815526 2.539694 9.776174 0.000000 25 C 2.088440 7.703322 5.338617 7.996081 0.000000 26 C 8.937128 3.036214 11.083957 1.399895 9.193753 27 C 7.882869 3.763269 9.709793 1.399801 7.701615 28 C 9.963268 4.416395 12.180088 2.421224 10.007221 29 C 9.026206 4.946944 10.938708 2.420743 8.650894 30 C 10.005066 5.212043 12.116561 2.794831 9.762535 31 C 11.234742 6.624039 13.387480 4.230629 10.839713 32 H 4.831028 4.224206 4.836045 5.693069 5.969556 33 H 3.243694 3.828562 6.113496 4.583702 3.882212 34 H 2.647358 4.487326 5.156662 5.919512 4.135012 35 H 6.336097 4.873706 5.751243 4.903366 6.507530 36 H 6.022377 5.793525 4.350093 6.404967 6.493075 37 H 6.910320 4.663028 5.961828 5.391767 7.550941 38 H 3.710497 5.645956 5.099932 5.567252 3.194690 39 H 4.616694 7.252115 3.371122 7.379529 4.215809 40 H 4.696470 8.505542 2.160668 9.964101 6.001024 41 H 5.604487 9.412637 2.142998 9.806285 5.337800 42 H 1.080399 6.909009 4.871732 8.183130 3.147900 43 H 7.603182 1.079780 9.804555 2.944164 8.505524 44 H 3.132249 8.544195 5.901781 8.590491 1.080245 45 H 9.154312 2.749591 11.339721 2.161278 9.635702 46 H 7.196523 4.020896 8.792432 2.144873 6.898360 47 H 10.862847 5.081889 13.177284 3.404603 10.968141 48 H 9.294919 5.885238 11.078799 3.404178 8.681342 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074899 7.518575 8.387757 33 H 5.724546 4.787479 6.794047 6.022775 6.923390 34 H 6.984838 6.322489 8.189326 7.630356 8.475182 35 H 6.201065 4.735820 7.148508 5.915666 7.027970 36 H 7.666701 6.401588 8.731066 7.638421 8.720957 37 H 6.497546 5.640471 7.608562 6.886942 7.780741 38 H 6.924793 5.149658 7.760950 6.221454 7.457367 39 H 8.772272 6.956578 9.650648 8.027886 9.321809 40 H 11.142447 10.192729 12.370524 11.518845 12.544983 41 H 11.187975 9.439858 12.114734 10.513988 11.810249 42 H 9.236975 8.417049 10.346162 9.618857 10.521079 43 H 2.934377 4.300234 4.263920 5.301904 5.288474 44 H 9.791070 8.146039 10.496829 8.975596 10.125454 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236381 3.322791 0.000000 34 H 9.838747 2.599350 1.779409 0.000000 35 H 8.276796 3.058763 4.259735 4.719461 0.000000 36 H 10.007183 2.497067 4.737582 4.538235 1.776550 37 H 9.099205 2.478860 4.892903 4.857139 1.774753 38 H 8.622219 4.034567 2.556307 3.475368 3.465768 39 H 10.471525 4.284526 4.507671 4.623007 3.500551 40 H 13.903435 4.514613 6.141099 4.682130 6.489093 41 H 12.955059 5.776772 6.575479 6.169359 5.545289 42 H 11.799533 4.751286 3.639667 2.544308 6.733419 43 H 6.629432 5.160916 4.660272 5.261509 5.932051 44 H 11.106827 6.907171 4.771388 5.186528 7.116381 45 H 4.584848 6.835910 5.985257 7.040345 6.638599 46 H 4.601286 5.572679 4.241954 5.787956 3.924633 47 H 2.673354 8.952494 7.710929 9.048765 8.151733 48 H 2.675251 8.048004 6.473093 8.134725 6.157085 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968894 4.807086 0.000000 39 H 3.112153 4.660663 2.414708 0.000000 40 H 5.009882 6.209472 6.026419 4.947787 0.000000 41 H 4.499243 6.267768 4.753838 2.497873 4.296042 42 H 6.248789 7.041064 4.525594 5.267578 4.288017 43 H 6.833551 5.631254 6.633563 8.310227 9.343364 44 H 7.179939 8.307801 3.719950 4.594407 6.798957 45 H 7.953374 6.666526 7.480526 9.285825 11.195886 46 H 5.599776 5.074411 4.191324 5.927638 9.422295 47 H 9.703200 8.499252 8.807749 10.712404 13.282494 48 H 7.902972 7.329401 6.275511 7.992186 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055913 0.000000 43 H 10.455577 7.578029 0.000000 44 H 5.572007 4.163239 9.349177 0.000000 45 H 11.632929 9.331824 2.300119 10.314441 0.000000 46 H 8.414610 7.799112 4.763043 7.313936 4.292612 47 H 13.168793 11.199492 4.723374 11.467307 2.457635 48 H 10.448739 9.981439 6.318028 8.882868 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530796930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7109054509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000001703 -0.000001099 2 9 0.000000075 -0.000001234 -0.000000568 3 9 0.000000013 0.000000833 -0.000000272 4 8 0.000000210 0.000000993 0.000000449 5 7 0.000000059 -0.000000796 0.000001144 6 7 -0.000000068 0.000000438 -0.000000674 7 7 -0.000000413 -0.000000018 0.000002296 8 7 -0.000000438 -0.000000437 0.000002352 9 7 -0.000000061 0.000001013 0.000000338 10 6 -0.000000138 0.000000154 -0.000000035 11 6 -0.000000022 -0.000000372 -0.000001012 12 6 0.000000191 -0.000000397 0.000000899 13 6 -0.000000066 0.000000492 -0.000000019 14 6 0.000000019 0.000000590 -0.000001558 15 6 -0.000000017 -0.000000748 -0.000000799 16 6 -0.000000072 -0.000000152 -0.000000332 17 6 0.000000108 0.000000977 0.000000200 18 6 0.000000047 -0.000000751 -0.000000708 19 6 0.000000286 -0.000000241 -0.000000235 20 6 -0.000000118 0.000001371 -0.000000041 21 6 0.000000620 -0.000000956 0.000002088 22 6 0.000000151 -0.000001871 -0.000000945 23 6 -0.000000202 0.000000666 -0.000000226 24 6 0.000000015 -0.000000304 -0.000000463 25 6 0.000000256 0.000000538 0.000002486 26 6 0.000000019 -0.000000629 -0.000000517 27 6 -0.000000040 0.000000320 -0.000000115 28 6 0.000000063 -0.000000564 -0.000000268 29 6 -0.000000160 0.000000944 0.000000032 30 6 -0.000000091 0.000000370 -0.000000036 31 6 0.000000093 0.000000924 0.000000177 32 1 -0.000000013 -0.000000687 -0.000001319 33 1 -0.000000069 -0.000000713 0.000000886 34 1 0.000000075 -0.000001392 0.000000274 35 1 -0.000000038 0.000001100 -0.000001392 36 1 -0.000000023 0.000000888 -0.000001668 37 1 -0.000000021 0.000000356 -0.000002255 38 1 -0.000000260 0.000000790 0.000000729 39 1 -0.000000140 0.000001692 0.000000146 40 1 0.000000006 -0.000000710 -0.000000551 41 1 -0.000000142 0.000002035 0.000000021 42 1 0.000000072 -0.000001544 0.000001607 43 1 0.000000126 -0.000002272 -0.000000972 44 1 -0.000000078 0.000000826 0.000003063 45 1 0.000000108 -0.000001458 -0.000000945 46 1 -0.000000068 0.000000928 0.000000013 47 1 0.000000067 -0.000000843 -0.000000544 48 1 -0.000000085 0.000001556 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000791 RMS 0.000000161 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 35 DE= 9.14D-11 DEPred=-1.30D-11 R=-7.03D+00 Trust test=-7.03D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00189 0.00304 0.00320 0.00395 0.00585 Eigenvalues --- 0.00783 0.01024 0.01201 0.01487 0.01538 Eigenvalues --- 0.01774 0.01836 0.01993 0.02097 0.02112 Eigenvalues --- 0.02151 0.02161 0.02180 0.02201 0.02208 Eigenvalues --- 0.02216 0.02223 0.02228 0.02246 0.02257 Eigenvalues --- 0.02274 0.02280 0.02288 0.02333 0.02479 Eigenvalues --- 0.02517 0.02562 0.02905 0.03219 0.03862 Eigenvalues --- 0.04860 0.05067 0.05140 0.05572 0.05633 Eigenvalues --- 0.05697 0.05804 0.06280 0.06433 0.06781 Eigenvalues --- 0.08070 0.08136 0.08248 0.09339 0.12429 Eigenvalues --- 0.14294 0.14880 0.15752 0.15943 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16024 0.16090 0.16128 0.16378 0.17043 Eigenvalues --- 0.17675 0.19173 0.20451 0.21921 0.22271 Eigenvalues --- 0.22736 0.22967 0.23443 0.23933 0.24107 Eigenvalues --- 0.24373 0.24741 0.24920 0.24992 0.25149 Eigenvalues --- 0.25232 0.25555 0.25912 0.26766 0.27330 Eigenvalues --- 0.28469 0.29161 0.29619 0.30954 0.31423 Eigenvalues --- 0.31979 0.32663 0.33324 0.34233 0.34515 Eigenvalues --- 0.34566 0.34681 0.34827 0.34958 0.35113 Eigenvalues --- 0.35491 0.35493 0.35512 0.35587 0.35656 Eigenvalues --- 0.35739 0.35745 0.35984 0.36076 0.36315 Eigenvalues --- 0.36845 0.40112 0.40818 0.42035 0.42611 Eigenvalues --- 0.43075 0.43481 0.44914 0.45896 0.46424 Eigenvalues --- 0.46790 0.46996 0.47299 0.47731 0.47859 Eigenvalues --- 0.48089 0.49341 0.50128 0.50634 0.52085 Eigenvalues --- 0.52913 0.53557 0.54886 0.56472 0.61138 Eigenvalues --- 0.64290 0.65409 1.28253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.32340948D-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= 1.88624863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93314 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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-1.03266 D11 1.05082 0.00000 0.00000 0.00001 0.00001 1.05084 D12 3.11658 0.00000 0.00000 0.00002 0.00002 3.11659 D13 1.96417 -0.00000 0.00000 -0.00000 -0.00000 1.96417 D14 -2.23552 -0.00000 0.00000 -0.00000 -0.00000 -2.23552 D15 -0.16977 0.00000 0.00000 -0.00000 -0.00000 -0.16977 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 0.00000 0.00000 0.00001 0.00001 -3.02673 D19 0.11945 -0.00000 0.00000 0.00002 0.00002 0.11947 D20 -0.00581 0.00000 0.00000 0.00001 0.00001 -0.00580 D21 3.14056 0.00000 0.00000 0.00002 0.00002 3.14058 D22 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12669 -0.00000 0.00000 -0.00001 -0.00001 -3.12671 D24 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D31 1.26215 -0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97465 0.00000 0.00000 0.00000 0.00000 -2.97465 D33 -2.97529 0.00000 0.00000 0.00000 0.00000 -2.97529 D34 -0.80828 -0.00000 0.00000 0.00000 0.00000 -0.80828 D35 1.23811 0.00000 0.00000 0.00000 0.00000 1.23812 D36 1.19094 0.00000 0.00000 -0.00000 -0.00000 1.19094 D37 -2.92523 -0.00000 0.00000 -0.00000 -0.00000 -2.92524 D38 -0.87884 0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.23647 0.00000 0.00000 0.00001 0.00001 1.23648 D40 -0.84736 0.00000 0.00000 0.00001 0.00001 -0.84734 D41 -2.95360 -0.00000 0.00000 0.00001 0.00001 -2.95358 D42 -2.99251 0.00000 0.00000 0.00001 0.00001 -2.99250 D43 1.20685 0.00000 0.00000 0.00001 0.00001 1.20686 D44 -0.89939 0.00000 0.00000 0.00001 0.00001 -0.89937 D45 -0.88366 -0.00000 0.00000 0.00001 0.00001 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00001 0.00001 -2.96747 D47 1.20947 -0.00000 0.00000 0.00001 0.00001 1.20948 D48 -3.05924 -0.00000 0.00000 0.00001 0.00001 -3.05923 D49 0.07890 0.00000 0.00000 0.00002 0.00002 0.07892 D50 1.16215 0.00000 0.00000 0.00001 0.00001 1.16216 D51 -1.98290 0.00000 0.00000 0.00002 0.00002 -1.98287 D52 -0.95619 -0.00000 0.00000 0.00001 0.00001 -0.95618 D53 2.18195 -0.00000 0.00000 0.00002 0.00002 2.18197 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 0.00000 0.00000 1.05868 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92869 0.00000 0.00000 0.00003 0.00003 1.92872 D64 -1.21801 0.00000 0.00000 0.00001 0.00001 -1.21800 D65 -2.17723 0.00000 0.00000 0.00003 0.00003 -2.17720 D66 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0.00000 0.00000 0.00000 -0.00775 D85 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 0.00000 -0.00001 -0.00001 -3.12285 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93288 0.00000 0.00000 -0.00002 -0.00002 -2.93290 D90 0.21055 -0.00000 0.00000 -0.00002 -0.00002 0.21052 D91 0.22430 -0.00000 0.00000 -0.00003 -0.00003 0.22427 D92 -2.91546 -0.00000 0.00000 -0.00003 -0.00003 -2.91549 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00001 -0.00001 -3.12978 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02609 D103 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00001 0.00001 3.13161 D106 -0.00865 0.00000 0.00000 0.00001 0.00001 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00496 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.639698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751554 -1.717596 2.594863 2 9 0 -3.548886 -0.960015 1.777151 3 9 0 -6.994206 -0.946807 -1.385138 4 8 0 -0.814731 0.224348 -1.276502 5 7 0 -2.100910 2.015163 0.698662 6 7 0 1.550646 -1.061444 0.252433 7 7 0 -1.835354 2.723438 -0.423121 8 7 0 -3.641160 3.568915 0.632061 9 7 0 8.615229 1.015973 -1.665442 10 6 0 -1.510278 -0.227848 -0.142806 11 6 0 -0.881163 -1.590412 0.278639 12 6 0 -1.349929 0.812097 0.993766 13 6 0 -2.997591 -0.431966 -0.467432 14 6 0 -0.814170 -2.562900 -0.903289 15 6 0 0.484000 -1.421550 0.894142 16 6 0 -3.942757 -0.784129 0.493866 17 6 0 -3.470346 -0.264292 -1.768852 18 6 0 2.651115 -0.991318 1.079926 19 6 0 -5.287143 -0.962655 0.219549 20 6 0 -4.810672 -0.434027 -2.097308 21 6 0 -3.184587 2.525706 1.303068 22 6 0 2.406363 -1.310047 2.386943 23 6 0 -5.698069 -0.780129 -1.091672 24 6 0 3.944762 -0.575510 0.504435 25 6 0 -2.785626 3.642705 -0.415863 26 6 0 5.143243 -0.716552 1.213983 27 6 0 3.977286 -0.024065 -0.781758 28 6 0 6.345947 -0.307057 0.661187 29 6 0 5.175273 0.386839 -1.344813 30 6 0 6.365652 0.248572 -0.623065 31 6 0 7.609885 0.672928 -1.200408 32 1 0 -1.538167 -2.008857 1.046693 33 1 0 -0.293302 1.071714 1.084123 34 1 0 -1.708860 0.423969 1.946050 35 1 0 -0.148190 -2.172034 -1.673117 36 1 0 -1.807147 -2.710085 -1.334752 37 1 0 -0.434973 -3.531387 -0.568734 38 1 0 -0.996068 1.174861 -1.371529 39 1 0 -2.754122 -0.000374 -2.537223 40 1 0 -5.985244 -1.232226 1.001561 41 1 0 -5.166305 -0.301517 -3.111721 42 1 0 -3.592559 2.113090 2.214424 43 1 0 3.089872 -1.315509 3.222831 44 1 0 -2.856152 4.391332 -1.191437 45 1 0 5.145775 -1.161736 2.202972 46 1 0 3.049086 0.078170 -1.331578 47 1 0 7.270720 -0.420706 1.215322 48 1 0 5.193857 0.815746 -2.340314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442563 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605633 4.266511 6.290415 0.000000 5 N 5.066124 3.480152 6.087679 2.960160 0.000000 6 N 2.560480 5.323559 8.701108 3.096112 4.795674 7 N 5.960126 4.620088 6.403899 2.831145 1.352985 8 N 7.148128 4.672361 5.975261 4.776761 2.188824 9 N 9.352004 12.795377 15.734851 9.471118 11.019210 10 C 3.850982 2.894516 5.668665 1.404826 2.467390 11 C 2.836695 3.124049 6.368020 2.390864 3.829409 12 C 3.657744 2.930783 6.372660 2.405411 1.448594 13 C 5.008650 2.370847 4.132818 2.418723 2.855215 14 C 3.924678 4.151225 6.405996 2.812124 5.018028 15 C 1.746906 4.154141 7.832245 3.017843 4.304761 16 C 5.227055 1.353843 3.587264 3.733065 3.357139 17 C 6.243279 3.614462 3.609800 2.744717 3.627657 18 C 2.535911 6.239160 9.955438 4.363792 5.636136 19 C 6.532834 2.334025 2.342933 4.863088 4.387372 20 C 7.389342 4.108553 2.353285 4.132158 4.599868 21 C 5.930223 3.536625 5.813604 4.191258 1.341759 22 C 1.716892 5.996612 10.135642 5.113770 5.850028 23 C 7.487792 3.589080 1.339356 4.989001 4.894743 24 C 3.983820 7.610677 11.107176 5.144344 6.580232 25 C 7.092879 5.155280 6.302004 4.038600 2.088036 26 C 4.711247 8.713755 12.414754 6.525738 7.759225 27 C 4.967390 8.004203 11.026747 4.823888 6.579860 28 C 6.084895 9.978950 13.511343 7.437226 8.760336 29 C 6.286413 9.363313 12.242405 5.992597 7.731111 30 C 6.763059 10.272282 13.434862 7.210095 8.749313 31 C 8.194839 11.664070 14.694800 8.436892 9.985369 32 H 2.779296 2.382567 6.067134 3.302696 4.078056 33 H 3.339807 3.899621 7.421172 2.561731 2.075120 34 H 3.325793 2.308600 6.396149 3.350247 2.059509 35 H 4.385397 4.993804 6.960751 2.518775 5.193368 36 H 4.793105 3.972447 5.478802 3.098255 5.152576 37 H 3.834844 4.670287 7.097190 3.840664 5.928394 38 H 5.210830 4.581349 6.362336 0.972311 2.492483 39 H 6.448017 4.490700 4.494591 2.324039 3.867819 40 H 6.939643 2.571280 2.606876 5.834842 5.072015 41 H 8.342148 5.191410 2.595903 4.751922 5.411347 42 H 5.804327 3.104367 5.821599 4.844610 2.128883 43 H 2.454333 6.803636 11.093149 6.153136 6.664009 44 H 8.041803 6.158677 6.756976 4.640947 3.128744 45 H 4.446542 8.707419 12.660959 7.039574 8.054197 46 H 4.890845 7.367174 10.095601 3.866972 5.864833 47 H 6.788562 10.847598 14.509559 8.485269 9.696796 48 H 7.106887 9.825599 12.351835 6.130625 7.992971 6 7 8 9 10 6 N 0.000000 7 N 5.123153 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609352 10.661777 12.728516 0.000000 10 C 3.196928 2.982338 4.422272 10.314621 0.000000 11 C 2.488813 4.473505 5.861838 10.037637 1.558840 12 C 3.531723 2.428256 3.602862 10.315877 1.548868 13 C 4.647677 3.362935 4.198823 11.763900 1.535951 14 C 3.030251 5.405437 6.924473 10.114484 2.552522 15 C 1.295840 4.929047 6.479998 8.866221 2.545060 16 C 5.505694 4.193452 4.365668 12.868799 2.575219 17 C 5.470960 3.662065 4.526260 12.153637 2.547002 18 C 1.378657 6.015560 7.783896 6.865633 4.403993 19 C 6.838582 5.090693 4.838859 14.168420 3.864706 20 C 6.810382 4.650269 4.984050 13.510878 3.841248 21 C 6.032736 2.199831 1.321740 12.260791 3.532127 22 C 2.313047 6.492890 7.965954 7.770599 4.786529 23 C 7.377644 5.257614 5.110413 14.436956 4.329314 24 C 2.455896 6.719610 8.645158 5.390218 5.504294 25 C 6.432642 1.322165 1.354817 11.766081 4.084391 26 C 3.735008 7.950752 9.791302 4.831917 6.808013 27 C 2.834482 6.439268 8.541025 4.834573 5.528394 28 C 4.871456 8.791661 10.712904 3.509024 7.897654 29 C 4.217422 7.447020 9.579308 3.511681 6.820503 30 C 5.066253 8.568632 10.617736 2.595390 7.904929 31 C 6.467856 9.696458 11.761407 1.159592 9.225361 32 H 3.327042 4.964200 5.975453 10.936029 2.141886 33 H 2.939764 2.716229 4.201015 9.323365 2.162232 34 H 3.962217 3.304017 3.918040 10.953545 2.197184 35 H 2.797713 5.326787 7.104448 9.325286 2.824358 36 H 4.063490 5.509541 6.830652 11.073337 2.769543 37 H 3.273778 6.411327 7.882629 10.187611 3.500152 38 H 3.758200 2.000492 4.091745 9.617103 1.934364 39 H 5.238232 3.568293 4.855000 11.447930 2.707790 40 H 7.574958 5.907502 5.355578 15.011366 4.726909 41 H 7.550659 5.241579 5.596625 13.919705 4.710246 42 H 6.354497 3.227528 2.150735 12.856404 3.920768 43 H 3.355150 7.339204 8.710711 7.736963 5.802749 44 H 7.158030 2.101002 2.148895 11.967051 4.924208 45 H 4.091408 8.409941 10.102329 5.634195 7.118839 46 H 2.460311 5.628543 7.797472 5.654458 4.721718 47 H 5.835833 9.771936 11.632988 3.488632 8.887499 48 H 4.849656 7.531582 9.719695 3.493040 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525447 2.529344 0.000000 14 C 1.532049 3.908511 3.081911 0.000000 15 C 1.506993 2.891781 3.867122 2.493729 0.000000 16 C 3.173290 3.085546 1.393360 3.860585 4.490289 17 C 3.557341 3.645111 1.394742 3.617743 4.905877 18 C 3.671235 4.389543 5.883457 4.290829 2.217207 19 C 4.450868 4.387575 2.448597 4.881499 5.828529 20 C 4.735334 4.804613 2.437983 4.682927 6.160968 21 C 4.826763 2.529445 3.452168 6.031649 5.404311 22 C 3.915531 4.533670 6.174236 4.771488 2.436466 23 C 5.073154 5.078441 2.793470 5.202521 6.524788 24 C 4.936655 5.495330 7.011518 5.345918 3.583926 25 C 5.612025 3.472840 4.080506 6.529453 6.168731 26 C 6.158894 6.674320 8.317531 6.586548 4.723121 27 C 5.213676 5.677223 6.993860 5.423883 4.118817 28 C 7.350134 7.783933 9.412283 7.668356 5.971498 29 C 6.574614 6.944643 8.260505 6.690990 5.503748 30 C 7.530689 7.903284 9.389232 7.715747 6.299608 31 C 8.911127 9.225618 10.690022 9.029040 7.717008 32 H 1.093918 2.827723 2.628512 2.152571 2.111246 33 H 2.842763 1.091800 3.461439 4.175108 2.618522 34 H 2.742822 1.089183 2.866766 4.223812 3.053045 35 H 2.164460 4.178694 3.549732 1.090386 2.748401 36 H 2.171207 4.246977 2.712789 1.092624 3.446396 37 H 2.164373 4.705784 4.022895 1.092559 2.726890 38 H 3.222265 2.418973 2.721282 3.771366 3.750362 39 H 3.737014 3.885839 2.128282 3.605509 4.927417 40 H 5.167451 5.066109 3.424095 5.669140 6.472905 41 H 5.614110 5.714883 3.422368 5.378858 7.016221 42 H 4.981452 2.865655 3.744817 6.269327 5.554742 43 H 4.951057 5.404375 7.173276 5.815702 3.496371 44 H 6.468614 4.455865 4.879384 7.253555 7.021100 45 H 6.341200 6.895823 8.601048 6.865353 4.848989 46 H 4.563312 5.029632 6.129378 4.699301 3.712500 47 H 8.288473 8.711170 10.405287 8.628033 6.867635 48 H 7.039487 7.344197 8.494956 7.041071 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623107 6.790904 0.000000 19 C 1.383653 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129185 2.423696 0.000000 21 C 3.490650 4.159620 6.817233 4.214667 4.792362 22 C 6.646176 7.273234 1.367401 8.000519 8.541751 23 C 2.365390 2.384830 8.629561 1.386174 1.385123 24 C 7.890284 7.761991 1.475672 9.244410 9.134917 25 C 4.665128 4.190948 7.298610 5.279269 4.852608 26 C 9.114742 9.126650 2.510810 10.480573 10.494040 27 C 8.058038 7.516600 2.481970 9.365533 8.895332 28 C 10.301117 10.112690 3.780917 11.659916 11.493283 29 C 9.374987 8.680467 3.761655 10.664452 10.047844 30 C 10.420043 9.915781 4.270280 11.745838 11.293784 31 C 11.766780 11.134317 5.706052 13.077643 12.502000 32 H 2.754564 3.834594 4.311215 3.979136 4.803552 33 H 4.136554 4.474146 3.595234 5.461190 5.726726 34 H 2.925515 4.168577 4.665039 4.208045 5.167798 35 H 4.584848 3.832149 4.099932 5.608353 4.993931 36 H 3.407928 2.989411 5.353590 4.192819 3.844879 37 H 4.580512 4.618190 4.323653 5.546470 5.574668 38 H 4.000039 2.889823 4.899378 5.051122 4.203151 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151813 3.864815 8.640074 1.082384 3.408772 41 H 3.838000 2.163553 8.897066 3.398392 1.083083 42 H 3.387749 4.640406 7.064553 4.038732 5.153896 43 H 7.562240 8.310139 2.211255 8.906099 9.565536 44 H 5.550347 4.731329 8.028823 6.046964 5.284395 45 H 9.255541 9.529865 2.741096 10.621647 10.869812 46 H 7.277476 6.543047 2.667871 8.542952 7.913563 47 H 11.242537 11.149002 4.656681 12.608933 12.527319 48 H 9.698963 8.749940 4.629153 10.934668 10.085216 21 22 23 24 25 21 C 0.000000 22 C 6.866331 0.000000 23 C 4.793842 8.835349 0.000000 24 C 7.815559 2.539695 9.776176 0.000000 25 C 2.088440 7.703390 5.338586 7.996150 0.000000 26 C 8.937165 3.036212 11.083958 1.399896 9.193828 27 C 7.882908 3.763272 9.709797 1.399801 7.701692 28 C 9.963314 4.416395 12.180091 2.421224 10.007311 29 C 9.026255 4.946948 10.938714 2.420743 8.650984 30 C 10.005118 5.212045 12.116567 2.794831 9.762631 31 C 11.234803 6.624041 13.387488 4.230628 10.839822 32 H 4.831012 4.224207 4.836027 5.693069 5.969537 33 H 3.243695 3.828618 6.113503 4.583729 3.882220 34 H 2.647355 4.487344 5.156685 5.919514 4.135011 35 H 6.336098 4.873689 5.751229 4.903353 6.507530 36 H 6.022370 5.793512 4.350068 6.404957 6.493051 37 H 6.910311 4.663000 5.961800 5.391751 7.550929 38 H 3.710507 5.646009 5.099914 5.567301 3.194693 39 H 4.616732 7.252120 3.371122 7.379533 4.215825 40 H 4.696449 8.505551 2.160668 9.964107 6.000966 41 H 5.604530 9.412637 2.142998 9.806284 5.337805 42 H 1.080399 6.909030 4.871772 8.183144 3.147900 43 H 7.603239 1.079780 9.804564 2.944165 8.505613 44 H 3.132249 8.544272 5.901733 8.590572 1.080246 45 H 9.154342 2.749586 11.339721 2.161278 9.635771 46 H 7.196559 4.020900 8.792437 2.144873 6.898428 47 H 10.862895 5.081889 13.177287 3.404603 10.968235 48 H 9.294972 5.885242 11.078807 3.404178 8.681437 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518573 8.387755 33 H 5.724576 4.787500 6.794078 6.022798 6.923418 34 H 6.984842 6.322493 8.189333 7.630364 8.475191 35 H 6.201051 4.735804 7.148491 5.915647 7.027950 36 H 7.666691 6.401575 8.731051 7.638406 8.720940 37 H 6.497528 5.640454 7.608540 6.886920 7.780716 38 H 6.924843 5.149709 7.761005 6.221507 7.457422 39 H 8.772276 6.956584 9.650654 8.027894 9.321816 40 H 11.142453 10.192736 12.370531 11.518854 12.544991 41 H 11.187973 9.439860 12.114735 10.513993 11.810252 42 H 9.236990 8.417071 10.346186 9.618888 10.521110 43 H 2.934374 4.300240 4.263921 5.301911 5.288478 44 H 9.791161 8.146130 10.496937 8.975705 10.125571 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405484 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236411 3.322801 0.000000 34 H 9.838759 2.599350 1.779409 0.000000 35 H 8.276773 3.058763 4.259734 4.719459 0.000000 36 H 10.007163 2.497068 4.737583 4.538240 1.776550 37 H 9.099177 2.478859 4.892908 4.857136 1.774753 38 H 8.622276 4.034566 2.556315 3.475376 3.465770 39 H 10.471535 4.284507 4.507677 4.623027 3.500524 40 H 13.903445 4.514608 6.141104 4.682147 6.489094 41 H 12.955064 5.776747 6.575487 6.169385 5.545259 42 H 11.799572 4.751270 3.639663 2.544303 6.733420 43 H 6.629437 5.160916 4.660340 5.261538 5.932030 44 H 11.106959 6.907150 4.771398 5.186527 7.116379 45 H 4.584848 6.835911 5.985289 7.040348 6.638587 46 H 4.601286 5.572678 4.241968 5.787959 3.924619 47 H 2.673354 8.952494 7.710963 9.048773 8.151714 48 H 2.675252 8.048002 6.473113 8.134734 6.157064 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807087 0.000000 39 H 3.112111 4.660628 2.414699 0.000000 40 H 5.009882 6.209466 6.026400 4.947787 0.000000 41 H 4.499196 6.267723 4.753823 2.497872 4.296041 42 H 6.248789 7.041054 4.525604 5.267624 4.288020 43 H 6.833535 5.631218 6.633626 8.310238 9.343378 44 H 7.179908 8.307788 3.719950 4.594413 6.798886 45 H 7.953364 6.666510 7.480574 9.285827 11.195890 46 H 5.599765 5.074396 4.191372 5.927644 9.422302 47 H 9.703185 8.499229 8.807805 10.712410 13.282501 48 H 7.902955 7.329379 6.275562 7.992195 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055975 0.000000 43 H 10.455582 7.578065 0.000000 44 H 5.571994 4.163240 9.349278 0.000000 45 H 11.632925 9.331833 2.300108 10.314525 0.000000 46 H 8.414613 7.799133 4.763050 7.314017 4.292613 47 H 13.168793 11.199516 4.723373 11.467421 2.457635 48 H 10.448746 9.981475 6.318036 8.882982 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832968 0.0629143 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519621950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097879293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1330 231. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000020 -0.000001737 -0.000000955 2 9 0.000000077 -0.000001226 -0.000000290 3 9 -0.000000330 0.000000944 -0.000000373 4 8 -0.000000230 0.000000745 0.000000268 5 7 -0.000000636 -0.000000629 0.000001104 6 7 -0.000000228 -0.000000522 -0.000000467 7 7 -0.000000114 0.000000141 0.000002050 8 7 0.000000050 -0.000000484 0.000002468 9 7 -0.000000273 0.000001103 0.000000463 10 6 0.000000123 0.000000263 -0.000000004 11 6 0.000000072 0.000000062 -0.000000808 12 6 0.000000444 -0.000000791 0.000000446 13 6 -0.000000306 0.000000197 0.000000277 14 6 0.000000023 0.000000590 -0.000001561 15 6 0.000000237 -0.000000527 -0.000001436 16 6 0.000000483 -0.000000234 -0.000000663 17 6 -0.000000125 0.000001190 -0.000000045 18 6 0.000000290 -0.000000526 -0.000000527 19 6 -0.000000479 -0.000000163 -0.000000714 20 6 -0.000000010 0.000001398 -0.000000114 21 6 0.000000512 -0.000000767 0.000002042 22 6 0.000000025 -0.000001667 -0.000001014 23 6 0.000000308 0.000000579 0.000000262 24 6 -0.000000087 -0.000000456 -0.000000640 25 6 0.000000154 0.000000347 0.000002761 26 6 -0.000000081 -0.000000752 -0.000000744 27 6 -0.000000050 0.000000404 0.000000002 28 6 -0.000000008 -0.000000403 -0.000000624 29 6 -0.000000059 0.000000852 0.000000242 30 6 -0.000000043 0.000000337 0.000000152 31 6 0.000000376 0.000000928 0.000000035 32 1 -0.000000004 -0.000000775 -0.000001151 33 1 0.000000066 -0.000000723 0.000000937 34 1 0.000000000 -0.000001421 0.000000310 35 1 -0.000000044 0.000001074 -0.000001359 36 1 -0.000000054 0.000000838 -0.000001657 37 1 0.000000025 0.000000299 -0.000002309 38 1 0.000000032 0.000000949 0.000000900 39 1 -0.000000058 0.000001708 0.000000222 40 1 0.000000156 -0.000000695 -0.000000457 41 1 -0.000000146 0.000002078 0.000000104 42 1 -0.000000118 -0.000001553 0.000001575 43 1 0.000000092 -0.000002043 -0.000000908 44 1 -0.000000109 0.000000800 0.000003149 45 1 0.000000127 -0.000001444 -0.000000865 46 1 -0.000000087 0.000000896 0.000000007 47 1 0.000000072 -0.000000785 -0.000000503 48 1 -0.000000081 0.000001605 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000000878 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 0.000000119 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 36 DE= -1.46D-11 DEPred=-6.64D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00157 0.00310 0.00320 0.00467 0.00587 Eigenvalues --- 0.00786 0.01021 0.01282 0.01484 0.01533 Eigenvalues --- 0.01765 0.01838 0.01995 0.02096 0.02109 Eigenvalues --- 0.02152 0.02161 0.02177 0.02199 0.02208 Eigenvalues --- 0.02216 0.02222 0.02234 0.02239 0.02256 Eigenvalues --- 0.02273 0.02279 0.02288 0.02334 0.02489 Eigenvalues --- 0.02520 0.02567 0.02910 0.03180 0.03862 Eigenvalues --- 0.04875 0.05052 0.05135 0.05572 0.05633 Eigenvalues --- 0.05695 0.05832 0.06310 0.06406 0.06823 Eigenvalues --- 0.08091 0.08139 0.08219 0.09325 0.12466 Eigenvalues --- 0.14238 0.14921 0.15835 0.15951 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16024 0.16086 0.16127 0.16374 0.17038 Eigenvalues --- 0.17654 0.19260 0.20571 0.21901 0.22216 Eigenvalues --- 0.22741 0.22903 0.23430 0.24016 0.24115 Eigenvalues --- 0.24423 0.24750 0.24905 0.24964 0.25110 Eigenvalues --- 0.25214 0.25503 0.25916 0.26769 0.27338 Eigenvalues --- 0.28392 0.29118 0.29595 0.31029 0.31398 Eigenvalues --- 0.31994 0.32635 0.33286 0.34244 0.34516 Eigenvalues --- 0.34564 0.34682 0.34828 0.34949 0.35106 Eigenvalues --- 0.35490 0.35492 0.35525 0.35586 0.35652 Eigenvalues --- 0.35737 0.35755 0.35992 0.36077 0.36292 Eigenvalues --- 0.36861 0.40149 0.40819 0.42031 0.42601 Eigenvalues --- 0.43177 0.43551 0.44885 0.45914 0.46400 Eigenvalues --- 0.46785 0.47006 0.47341 0.47743 0.47862 Eigenvalues --- 0.48102 0.49296 0.50078 0.50698 0.52119 Eigenvalues --- 0.52880 0.53570 0.54893 0.56454 0.61172 Eigenvalues --- 0.64183 0.65403 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.10434141D-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= 1.57495643D-03 Quartic linear search produced a step of -0.45347. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90898 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 -0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 0.00000 -0.00000 0.00000 0.00000 2.24955 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 0.00000 -0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 -0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13929 0.00000 0.00001 -0.00000 0.00001 -3.13928 D3 -0.00588 -0.00000 -0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82997 0.00000 0.00002 0.00000 0.00002 -2.82995 D6 -0.74462 -0.00000 0.00002 0.00000 0.00002 -0.74460 D7 1.37090 -0.00000 0.00001 0.00000 0.00001 1.37091 D8 3.03569 0.00000 0.00001 0.00001 0.00002 3.03571 D9 0.01154 0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 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0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.119758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717589 2.594864 2 9 0 -3.548885 -0.960053 1.777145 3 9 0 -6.994213 -0.946794 -1.385135 4 8 0 -0.814733 0.224339 -1.276503 5 7 0 -2.100907 2.015154 0.698658 6 7 0 1.550645 -1.061454 0.252432 7 7 0 -1.835334 2.723433 -0.423118 8 7 0 -3.641125 3.568938 0.632065 9 7 0 8.615220 1.015986 -1.665448 10 6 0 -1.510280 -0.227859 -0.142808 11 6 0 -0.881164 -1.590423 0.278636 12 6 0 -1.349935 0.812084 0.993766 13 6 0 -2.997594 -0.431976 -0.467433 14 6 0 -0.814169 -2.562909 -0.903293 15 6 0 0.483998 -1.421558 0.894139 16 6 0 -3.942758 -0.784150 0.493862 17 6 0 -3.470352 -0.264282 -1.768849 18 6 0 2.651112 -0.991317 1.079927 19 6 0 -5.287146 -0.962670 0.219547 20 6 0 -4.810679 -0.434010 -2.097304 21 6 0 -3.184574 2.525715 1.303067 22 6 0 2.406356 -1.310037 2.386945 23 6 0 -5.698075 -0.780125 -1.091670 24 6 0 3.944758 -0.575509 0.504435 25 6 0 -2.785587 3.642720 -0.415855 26 6 0 5.143237 -0.716525 1.213992 27 6 0 3.977283 -0.024086 -0.781768 28 6 0 6.345939 -0.307028 0.661194 29 6 0 5.175270 0.386820 -1.344824 30 6 0 6.365647 0.248578 -0.623067 31 6 0 7.609877 0.672938 -1.200412 32 1 0 -1.538167 -2.008870 1.046689 33 1 0 -0.293308 1.071696 1.084136 34 1 0 -1.708879 0.423954 1.946045 35 1 0 -0.148190 -2.172040 -1.673121 36 1 0 -1.807146 -2.710096 -1.334756 37 1 0 -0.434969 -3.531396 -0.568740 38 1 0 -0.996058 1.174855 -1.371522 39 1 0 -2.754130 -0.000354 -2.537218 40 1 0 -5.985243 -1.232250 1.001558 41 1 0 -5.166316 -0.301484 -3.111714 42 1 0 -3.592559 2.113100 2.214417 43 1 0 3.089863 -1.315490 3.222836 44 1 0 -2.856096 4.391354 -1.191423 45 1 0 5.145769 -1.161690 2.202990 46 1 0 3.049085 0.078130 -1.331594 47 1 0 7.270711 -0.420658 1.215336 48 1 0 5.193853 0.815710 -2.340332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605628 4.266513 6.290416 0.000000 5 N 5.066110 3.480177 6.087674 2.960156 0.000000 6 N 2.560480 5.323555 8.701113 3.096113 4.795672 7 N 5.960105 4.620117 6.403912 2.831142 1.352985 8 N 7.148114 4.672416 5.975294 4.776763 2.188824 9 N 9.352006 12.795374 15.734849 9.471114 11.019197 10 C 3.850975 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124040 6.368027 2.390864 3.829409 12 C 3.657731 2.930790 6.372652 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855216 14 C 3.924683 4.151212 6.406009 2.812123 5.018028 15 C 1.746906 4.154134 7.832250 3.017842 4.304758 16 C 5.227048 1.353844 3.587265 3.733066 3.357150 17 C 6.243279 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239155 9.955441 4.363790 5.636127 19 C 6.532829 2.334025 2.342933 4.863088 4.387379 20 C 7.389343 4.108552 2.353286 4.132157 4.599855 21 C 5.930213 3.536672 5.813614 4.191260 1.341758 22 C 1.716892 5.996602 10.135643 5.113764 5.850012 23 C 7.487791 3.589080 1.339357 4.989001 4.894739 24 C 3.983821 7.610673 11.107179 5.144342 6.580222 25 C 7.092860 5.155326 6.302038 4.038602 2.088036 26 C 4.711249 8.713749 12.414756 6.525733 7.759205 27 C 4.967390 8.004203 11.026748 4.823888 6.579860 28 C 6.084897 9.978944 13.511345 7.437221 8.760317 29 C 6.286413 9.363313 12.242405 5.992596 7.731109 30 C 6.763061 10.272280 13.434862 7.210092 8.749302 31 C 8.194841 11.664068 14.694799 8.436889 9.985357 32 H 2.779296 2.382555 6.067142 3.302696 4.078060 33 H 3.339780 3.899621 7.421168 2.561741 2.075120 34 H 3.325790 2.308598 6.396129 3.350247 2.059509 35 H 4.385402 4.993794 6.960762 2.518773 5.193365 36 H 4.793109 3.972434 5.478818 3.098255 5.152577 37 H 3.834855 4.670273 7.097207 3.840663 5.928395 38 H 5.210814 4.581360 6.362346 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867798 40 H 6.939635 2.571278 2.606877 5.834842 5.072026 41 H 8.342152 5.191410 2.595902 4.751922 5.411328 42 H 5.804325 3.104414 5.821596 4.844611 2.128883 43 H 2.454332 6.803626 11.093148 6.153129 6.663990 44 H 8.041782 6.158726 6.757023 4.640950 3.128744 45 H 4.446546 8.707411 12.660964 7.039569 8.054171 46 H 4.890844 7.367176 10.095602 3.866976 5.864845 47 H 6.788564 10.847591 14.509560 8.485263 9.696771 48 H 7.106887 9.825600 12.351834 6.130625 7.992975 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967003 2.255919 0.000000 9 N 7.609352 10.661746 12.728477 0.000000 10 C 3.196930 2.982341 4.422284 10.314617 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531726 2.428256 3.602863 10.315876 1.548867 13 C 4.647679 3.362948 4.198850 11.763897 1.535951 14 C 3.030249 5.405438 6.924490 10.114482 2.552522 15 C 1.295839 4.929038 6.479998 8.866221 2.545059 16 C 5.505693 4.193474 4.365714 12.868796 2.575219 17 C 5.470966 3.662065 4.526271 12.153634 2.547002 18 C 1.378657 6.015539 7.783878 6.865634 4.403991 19 C 6.838583 5.090715 4.838908 14.168417 3.864707 20 C 6.810388 4.650272 4.984065 13.510875 3.841248 21 C 6.032737 2.199830 1.321740 12.260770 3.532135 22 C 2.313047 6.492863 7.965930 7.770602 4.786523 23 C 7.377648 5.257628 5.110446 14.436953 4.329314 24 C 2.455896 6.719586 8.645135 5.390219 5.504292 25 C 6.432633 1.322165 1.354816 11.766036 4.084402 26 C 3.735009 7.950716 9.791264 4.831918 6.808009 27 C 2.834479 6.439255 8.541012 4.834573 5.528394 28 C 4.871457 8.791625 10.712863 3.509026 7.897650 29 C 4.217419 7.447004 9.579289 3.511681 6.820502 30 C 5.066253 8.568604 10.617704 2.595391 7.904927 31 C 6.467856 9.696429 11.761371 1.159592 9.225358 32 H 3.327041 4.964205 5.975474 10.936028 2.141887 33 H 2.939766 2.716228 4.201008 9.323367 2.162234 34 H 3.962229 3.304016 3.918040 10.953556 2.197181 35 H 2.797712 5.326783 7.104457 9.325283 2.824357 36 H 4.063489 5.509547 6.830676 11.073335 2.769543 37 H 3.273774 6.411327 7.882646 10.187608 3.500153 38 H 3.758191 2.000487 4.091744 9.617084 1.934365 39 H 5.238241 3.568280 4.854993 11.447927 2.707789 40 H 7.574957 5.907527 5.355635 15.011362 4.726909 41 H 7.550668 5.241575 5.596629 13.919703 4.710246 42 H 6.354504 3.227528 2.150735 12.856394 3.920775 43 H 3.355149 7.339171 8.710679 7.736968 5.802742 44 H 7.158017 2.101002 2.148895 11.966992 4.924220 45 H 4.091411 8.409900 10.102285 5.634196 7.118834 46 H 2.460307 5.628544 7.797475 5.654458 4.721721 47 H 5.835834 9.771893 11.632938 3.488634 8.887493 48 H 4.849653 7.531573 9.719684 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860582 4.490287 17 C 3.557350 3.645102 1.394742 3.617759 4.905882 18 C 3.671235 4.389540 5.883457 4.290831 2.217207 19 C 4.450869 4.387572 2.448597 4.881501 5.828529 20 C 4.735343 4.804603 2.437983 4.682944 6.160973 21 C 4.826774 2.529446 3.452183 6.031661 5.404313 22 C 3.915530 4.533660 6.174232 4.771492 2.436466 23 C 5.073159 5.078434 2.793470 5.202532 6.524791 24 C 4.936655 5.495328 7.011517 5.345918 3.583926 25 C 5.612034 3.472841 4.080533 6.529465 6.168726 26 C 6.158896 6.674311 8.317528 6.586555 4.723122 27 C 5.213672 5.677231 6.993860 5.423873 4.118814 28 C 7.350135 7.783926 9.412280 7.668362 5.971499 29 C 6.574610 6.944649 8.260505 6.690981 5.503746 30 C 7.530688 7.903284 9.389230 7.715746 6.299608 31 C 8.911126 9.225618 10.690020 9.029039 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053053 35 H 2.164460 4.178693 3.549734 1.090386 2.748402 36 H 2.171207 4.246975 2.712793 1.092624 3.446395 37 H 2.164373 4.705784 4.022899 1.092559 2.726891 38 H 3.222264 2.418970 2.721291 3.771366 3.750353 39 H 3.737025 3.885828 2.128282 3.605531 4.927424 40 H 5.167449 5.066107 3.424095 5.669137 6.472902 41 H 5.614122 5.714871 3.422368 5.378880 7.016229 42 H 4.981465 2.865658 3.744825 6.269340 5.554751 43 H 4.951056 5.404362 7.173270 5.815708 3.496371 44 H 6.468623 4.455867 4.879415 7.253569 7.021093 45 H 6.341205 6.895809 8.601047 6.865368 4.848993 46 H 4.563306 5.029649 6.129380 4.699283 3.712496 47 H 8.288475 8.711159 10.405283 8.628042 6.867637 48 H 7.039482 7.344208 8.494956 7.041057 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790908 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490682 4.159618 6.817223 4.214695 4.792360 22 C 6.646170 7.273234 1.367401 8.000516 8.541752 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761993 1.475671 9.244409 9.134919 25 C 4.665169 4.190961 7.298586 5.279313 4.852628 26 C 9.114738 9.126652 2.510811 10.480572 10.494043 27 C 8.058038 7.516601 2.481969 9.365533 8.895333 28 C 10.301113 10.112691 3.780918 11.659914 11.493284 29 C 9.374986 8.680467 3.761655 10.664451 10.047844 30 C 10.420041 9.915781 4.270280 11.745837 11.293784 31 C 11.766777 11.134316 5.706053 13.077641 12.501999 32 H 2.754562 3.834603 4.311215 3.979138 4.803563 33 H 4.136553 4.474145 3.595226 5.461188 5.726723 34 H 2.925502 4.168560 4.665048 4.208030 5.167779 35 H 4.584845 3.832162 4.099935 5.608354 4.993945 36 H 3.407924 2.989431 5.353592 4.192821 3.844901 37 H 4.580509 4.618208 4.323656 5.546473 5.574688 38 H 4.000049 2.889829 4.899363 5.051133 4.203158 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387773 4.640397 7.064552 4.038749 5.153885 43 H 7.562233 8.310137 2.211255 8.906093 9.565535 44 H 5.550393 4.731351 8.028794 6.047017 5.284426 45 H 9.255538 9.529868 2.741097 10.621646 10.869817 46 H 7.277477 6.543049 2.667870 8.542953 7.913564 47 H 11.242532 11.149002 4.656681 12.608931 12.527320 48 H 9.698962 8.749939 4.629152 10.934668 10.085214 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793853 8.835348 0.000000 24 C 7.815547 2.539696 9.776177 0.000000 25 C 2.088440 7.703361 5.338620 7.996120 0.000000 26 C 8.937141 3.036213 11.083959 1.399896 9.193783 27 C 7.882906 3.763273 9.709798 1.399801 7.701673 28 C 9.963289 4.416397 12.180091 2.421225 10.007263 29 C 9.026249 4.946949 10.938714 2.420743 8.650959 30 C 10.005102 5.212047 12.116567 2.794832 9.762592 31 C 11.234784 6.624043 13.387487 4.230629 10.839779 32 H 4.831029 4.224206 4.836034 5.693068 5.969553 33 H 3.243689 3.828596 6.113500 4.583725 3.882215 34 H 2.647356 4.487347 5.156666 5.919525 4.135012 35 H 6.336105 4.873694 5.751238 4.903354 6.507535 36 H 6.022386 5.793515 4.350081 6.404957 6.493072 37 H 6.910324 4.663008 5.961814 5.391751 7.550941 38 H 3.710505 5.645989 5.099924 5.567284 3.194693 39 H 4.616719 7.252122 3.371122 7.379536 4.215822 40 H 4.696484 8.505545 2.160668 9.964104 6.001016 41 H 5.604520 9.412640 2.142998 9.806288 5.337815 42 H 1.080399 6.909024 4.871772 8.183141 3.147900 43 H 7.603218 1.079780 9.804561 2.944167 8.505576 44 H 3.132249 8.544237 5.901778 8.590535 1.080246 45 H 9.154312 2.749587 11.339723 2.161278 9.635720 46 H 7.196569 4.020901 8.792438 2.144873 6.898425 47 H 10.862863 5.081890 13.177287 3.404603 10.968179 48 H 9.294972 5.885243 11.078806 3.404178 8.681420 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518570 8.387755 33 H 5.724562 4.787513 6.794068 6.022810 6.923420 34 H 6.984847 6.322511 8.189339 7.630380 8.475203 35 H 6.201059 4.735793 7.148497 5.915637 7.027949 36 H 7.666698 6.401567 8.731056 7.638397 8.720939 37 H 6.497539 5.640441 7.608548 6.886908 7.780715 38 H 6.924821 5.149699 7.760982 6.221495 7.457404 39 H 8.772279 6.956586 9.650655 8.027894 9.321816 40 H 11.142449 10.192735 12.370527 11.518852 12.544989 41 H 11.187978 9.439862 12.114738 10.513993 11.810253 42 H 9.236977 8.417078 10.346172 9.618890 10.521103 43 H 2.934376 4.300243 4.263923 5.301914 5.288482 44 H 9.791107 8.146104 10.496878 8.975671 10.125521 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236413 3.322794 0.000000 34 H 9.838770 2.599350 1.779409 0.000000 35 H 8.276772 3.058763 4.259736 4.719460 0.000000 36 H 10.007162 2.497067 4.737583 4.538235 1.776550 37 H 9.099175 2.478859 4.892905 4.857138 1.774753 38 H 8.622258 4.034567 2.556317 3.475372 3.465769 39 H 10.471533 4.284518 4.507676 4.623011 3.500544 40 H 13.903443 4.514605 6.141101 4.682132 6.489091 41 H 12.955064 5.776759 6.575484 6.169364 5.545279 42 H 11.799564 4.751289 3.639659 2.544305 6.733428 43 H 6.629442 5.160916 4.660315 5.261538 5.932036 44 H 11.106904 6.907167 4.771393 5.186528 7.116385 45 H 4.584848 6.835916 5.985265 7.040347 6.638603 46 H 4.601286 5.572673 4.241994 5.787982 3.924598 47 H 2.673355 8.952496 7.710948 9.048776 8.151724 48 H 2.675252 8.047998 6.473133 8.134753 6.157049 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807086 0.000000 39 H 3.112137 4.660651 2.414701 0.000000 40 H 5.009879 6.209464 6.026411 4.947787 0.000000 41 H 4.499224 6.267750 4.753829 2.497872 4.296042 42 H 6.248803 7.041070 4.525602 5.267607 4.288046 43 H 6.833539 5.631228 6.633603 8.310238 9.343369 44 H 7.179933 8.307801 3.719952 4.594416 6.798945 45 H 7.953379 6.666531 7.480550 9.285832 11.195886 46 H 5.599749 5.074372 4.191370 5.927646 9.422302 47 H 9.703194 8.499243 8.807779 10.712411 13.282496 48 H 7.902941 7.329360 6.275555 7.992194 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055956 0.000000 43 H 10.455583 7.578053 0.000000 44 H 5.572015 4.163240 9.349234 0.000000 45 H 11.632933 9.331814 2.300107 10.314465 0.000000 46 H 8.414615 7.799149 4.763053 7.314008 4.292613 47 H 13.168796 11.199497 4.723375 11.467353 2.457634 48 H 10.448744 9.981483 6.318040 8.882956 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7515456862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7093714989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3096 1653. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000148 -0.000001829 -0.000001204 2 9 0.000000055 -0.000001171 -0.000000378 3 9 -0.000000061 0.000000873 -0.000000274 4 8 0.000000012 0.000000810 0.000000278 5 7 -0.000000060 -0.000000319 0.000001605 6 7 0.000000094 -0.000000212 -0.000000775 7 7 0.000000222 0.000000400 0.000001891 8 7 0.000000058 -0.000000589 0.000002689 9 7 0.000000023 0.000001161 0.000000384 10 6 -0.000000006 -0.000000016 -0.000000087 11 6 -0.000000038 -0.000000093 -0.000001009 12 6 0.000000091 -0.000000706 0.000000678 13 6 -0.000000067 0.000000385 -0.000000206 14 6 -0.000000010 0.000000534 -0.000001646 15 6 -0.000000083 -0.000000548 -0.000000730 16 6 0.000000022 -0.000000370 -0.000000258 17 6 -0.000000045 0.000001098 0.000000057 18 6 0.000000026 -0.000000722 -0.000000607 19 6 0.000000012 -0.000000143 -0.000000298 20 6 -0.000000055 0.000001329 -0.000000022 21 6 -0.000000047 -0.000000831 0.000001872 22 6 0.000000097 -0.000001632 -0.000000894 23 6 -0.000000047 0.000000742 -0.000000318 24 6 0.000000043 -0.000000358 -0.000000504 25 6 -0.000000178 0.000000081 0.000002560 26 6 0.000000143 -0.000000867 -0.000000631 27 6 0.000000038 0.000000628 -0.000000206 28 6 0.000000038 -0.000000392 -0.000000631 29 6 0.000000137 0.000000909 0.000000261 30 6 0.000000105 0.000000495 -0.000000110 31 6 -0.000000499 0.000000630 0.000000371 32 1 0.000000062 -0.000000710 -0.000001205 33 1 0.000000087 -0.000000711 0.000000796 34 1 0.000000080 -0.000001349 0.000000443 35 1 -0.000000063 0.000001097 -0.000001358 36 1 -0.000000039 0.000000870 -0.000001662 37 1 -0.000000022 0.000000372 -0.000002263 38 1 -0.000000104 0.000000910 0.000000859 39 1 -0.000000115 0.000001625 0.000000193 40 1 0.000000035 -0.000000678 -0.000000499 41 1 -0.000000124 0.000002010 0.000000085 42 1 0.000000092 -0.000001467 0.000001574 43 1 0.000000142 -0.000002121 -0.000000945 44 1 -0.000000073 0.000000734 0.000003083 45 1 0.000000076 -0.000001524 -0.000000918 46 1 -0.000000081 0.000000935 0.000000020 47 1 0.000000013 -0.000000868 -0.000000537 48 1 -0.000000133 0.000001600 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000120 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 37 DE= -2.86D-11 DEPred=-3.12D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00058 0.00314 0.00364 0.00396 0.00605 Eigenvalues --- 0.00792 0.01044 0.01265 0.01497 0.01551 Eigenvalues --- 0.01825 0.01866 0.01992 0.02098 0.02109 Eigenvalues --- 0.02152 0.02164 0.02185 0.02200 0.02211 Eigenvalues --- 0.02216 0.02226 0.02234 0.02248 0.02265 Eigenvalues --- 0.02276 0.02287 0.02290 0.02339 0.02493 Eigenvalues --- 0.02520 0.02565 0.02912 0.03137 0.03861 Eigenvalues --- 0.04819 0.05048 0.05170 0.05566 0.05633 Eigenvalues --- 0.05697 0.05981 0.06462 0.06528 0.06825 Eigenvalues --- 0.08068 0.08185 0.08255 0.09366 0.12479 Eigenvalues --- 0.14757 0.15188 0.15803 0.15944 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16047 0.16101 0.16137 0.16422 0.17018 Eigenvalues --- 0.17539 0.19231 0.21295 0.21982 0.22402 Eigenvalues --- 0.22771 0.23127 0.23555 0.24087 0.24116 Eigenvalues --- 0.24406 0.24753 0.24940 0.25079 0.25171 Eigenvalues --- 0.25338 0.25673 0.25920 0.26751 0.27391 Eigenvalues --- 0.28536 0.29316 0.29748 0.31286 0.31501 Eigenvalues --- 0.32163 0.32765 0.33430 0.34345 0.34517 Eigenvalues --- 0.34567 0.34706 0.34843 0.34968 0.35151 Eigenvalues --- 0.35495 0.35499 0.35543 0.35606 0.35675 Eigenvalues --- 0.35772 0.35784 0.36000 0.36088 0.36308 Eigenvalues --- 0.36919 0.40027 0.40864 0.42025 0.42650 Eigenvalues --- 0.43276 0.43724 0.45118 0.45948 0.46599 Eigenvalues --- 0.46821 0.47185 0.47586 0.47789 0.47932 Eigenvalues --- 0.48257 0.49672 0.50432 0.50730 0.52292 Eigenvalues --- 0.52884 0.53617 0.55186 0.56614 0.61340 Eigenvalues --- 0.64128 0.65585 1.28423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.29241190D-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: 0.28475 0.71525 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 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 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-3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.931089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717588 2.594867 2 9 0 -3.548884 -0.960042 1.777149 3 9 0 -6.994216 -0.946780 -1.385128 4 8 0 -0.814731 0.224326 -1.276507 5 7 0 -2.100899 2.015151 0.698649 6 7 0 1.550644 -1.061464 0.252431 7 7 0 -1.835324 2.723427 -0.423128 8 7 0 -3.641117 3.568934 0.632051 9 7 0 8.615212 1.016013 -1.665438 10 6 0 -1.510278 -0.227866 -0.142809 11 6 0 -0.881166 -1.590430 0.278639 12 6 0 -1.349928 0.812080 0.993760 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814173 -2.562921 -0.903286 15 6 0 0.483997 -1.421565 0.894141 16 6 0 -3.942757 -0.784144 0.493865 17 6 0 -3.470352 -0.264288 -1.768849 18 6 0 2.651110 -0.991321 1.079927 19 6 0 -5.287147 -0.962658 0.219552 20 6 0 -4.810680 -0.434011 -2.097301 21 6 0 -3.184566 2.525713 1.303056 22 6 0 2.406355 -1.310036 2.386947 23 6 0 -5.698076 -0.780117 -1.091665 24 6 0 3.944755 -0.575511 0.504435 25 6 0 -2.785577 3.642713 -0.415869 26 6 0 5.143238 -0.716551 1.213980 27 6 0 3.977275 -0.024058 -0.781756 28 6 0 6.345939 -0.307048 0.661184 29 6 0 5.175261 0.386855 -1.344809 30 6 0 6.365641 0.248589 -0.623063 31 6 0 7.609870 0.672957 -1.200405 32 1 0 -1.538169 -2.008872 1.046694 33 1 0 -0.293300 1.071690 1.084128 34 1 0 -1.708871 0.423955 1.946041 35 1 0 -0.148191 -2.172058 -1.673115 36 1 0 -1.807149 -2.710106 -1.334749 37 1 0 -0.434977 -3.531408 -0.568729 38 1 0 -0.996056 1.174842 -1.371530 39 1 0 -2.754129 -0.000366 -2.537219 40 1 0 -5.985245 -1.232231 1.001565 41 1 0 -5.166317 -0.301487 -3.111712 42 1 0 -3.592553 2.113100 2.214407 43 1 0 3.089862 -1.315479 3.222838 44 1 0 -2.856086 4.391345 -1.191439 45 1 0 5.145773 -1.161740 2.202967 46 1 0 3.049074 0.078176 -1.331573 47 1 0 7.270714 -0.420697 1.215318 48 1 0 5.193840 0.815770 -2.340307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605627 4.266513 6.290415 0.000000 5 N 5.066106 3.480172 6.087669 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096112 4.795668 7 N 5.960102 4.620114 6.403907 2.831143 1.352985 8 N 7.148109 4.672406 5.975278 4.776762 2.188824 9 N 9.352005 12.795367 15.734846 9.471106 11.019174 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657727 2.930788 6.372651 2.405412 1.448594 13 C 5.008645 2.370848 4.132818 2.418723 2.855215 14 C 3.924684 4.151216 6.406015 2.812124 5.018028 15 C 1.746906 4.154135 7.832252 3.017842 4.304756 16 C 5.227048 1.353844 3.587264 3.733066 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239153 9.955441 4.363787 5.636119 19 C 6.532830 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599854 21 C 5.930208 3.536662 5.813602 4.191258 1.341759 22 C 1.716892 5.996601 10.135642 5.113762 5.850005 23 C 7.487791 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610670 11.107177 5.144337 6.580211 25 C 7.092856 5.155319 6.302027 4.038602 2.088036 26 C 4.711249 8.713749 12.414756 6.525732 7.759206 27 C 4.967388 8.004194 11.026745 4.823878 6.579831 28 C 6.084897 9.978943 13.511343 7.437218 8.760313 29 C 6.286411 9.363303 12.242401 5.992586 7.731078 30 C 6.763060 10.272274 13.434859 7.210085 8.749284 31 C 8.194839 11.664061 14.694796 8.436882 9.985336 32 H 2.779297 2.382558 6.067145 3.302696 4.078059 33 H 3.339777 3.899620 7.421167 2.561741 2.075120 34 H 3.325784 2.308597 6.396129 3.350247 2.059509 35 H 4.385401 4.993798 6.960769 2.518775 5.193366 36 H 4.793110 3.972439 5.478825 3.098254 5.152578 37 H 3.834856 4.670276 7.097213 3.840664 5.928395 38 H 5.210814 4.581358 6.362341 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324036 3.867799 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751921 5.411326 42 H 5.804320 3.104401 5.821583 4.844609 2.128884 43 H 2.454333 6.803624 11.093147 6.153125 6.663979 44 H 8.041778 6.158720 6.757012 4.640950 3.128744 45 H 4.446546 8.707415 12.660963 7.039570 8.054183 46 H 4.890842 7.367163 10.095597 3.866960 5.864801 47 H 6.788565 10.847592 14.509559 8.485262 9.696774 48 H 7.106885 9.825588 12.351829 6.130613 7.992934 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609353 10.661721 12.728451 0.000000 10 C 3.196928 2.982342 4.422281 10.314610 0.000000 11 C 2.488813 4.473506 5.861849 10.037637 1.558840 12 C 3.531721 2.428256 3.602863 10.315859 1.548867 13 C 4.647678 3.362947 4.198843 11.763891 1.535951 14 C 3.030250 5.405440 6.924487 10.114491 2.552523 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193472 4.365703 12.868789 2.575219 17 C 5.470965 3.662065 4.526265 12.153629 2.547002 18 C 1.378657 6.015532 7.783871 6.865633 4.403987 19 C 6.838583 5.090711 4.838894 14.168412 3.864707 20 C 6.810388 4.650270 4.984055 13.510871 3.841248 21 C 6.032733 2.199831 1.321740 12.260747 3.532132 22 C 2.313047 6.492856 7.965923 7.770600 4.786521 23 C 7.377648 5.257625 5.110432 14.436949 4.329314 24 C 2.455896 6.719574 8.645124 5.390219 5.504287 25 C 6.432629 1.322165 1.354816 11.766009 4.084401 26 C 3.735006 7.950717 9.791267 4.831918 6.808008 27 C 2.834483 6.439223 8.540980 4.834573 5.528384 28 C 4.871456 8.791620 10.712861 3.509025 7.897647 29 C 4.217422 7.446970 9.579255 3.511681 6.820492 30 C 5.066254 8.568584 10.617684 2.595390 7.904920 31 C 6.467857 9.696406 11.761348 1.159592 9.225351 32 H 3.327041 4.964205 5.975470 10.936029 2.141887 33 H 2.939761 2.716227 4.201009 9.323347 2.162234 34 H 3.962224 3.304016 3.918040 10.953538 2.197181 35 H 2.797711 5.326787 7.104457 9.325292 2.824359 36 H 4.063488 5.509549 6.830672 11.073343 2.769543 37 H 3.273777 6.411328 7.882643 10.187626 3.500153 38 H 3.758191 2.000488 4.091743 9.617072 1.934365 39 H 5.238239 3.568281 4.854990 11.447922 2.707789 40 H 7.574958 5.907523 5.355619 15.011357 4.726909 41 H 7.550668 5.241574 5.596619 13.919700 4.710246 42 H 6.354500 3.227528 2.150735 12.856372 3.920772 43 H 3.355149 7.339161 8.710669 7.736962 5.802738 44 H 7.158013 2.101002 2.148895 11.966964 4.924219 45 H 4.091406 8.409912 10.102302 5.634197 7.118835 46 H 2.460314 5.628496 7.797427 5.654458 4.721707 47 H 5.835832 9.771896 11.632945 3.488634 8.887492 48 H 4.849658 7.531526 9.719635 3.493039 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490288 17 C 3.557350 3.645102 1.394742 3.617762 4.905882 18 C 3.671235 4.389532 5.883454 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826771 2.529446 3.452177 6.031659 5.404311 22 C 3.915530 4.533653 6.174231 4.771494 2.436466 23 C 5.073161 5.078433 2.793470 5.202537 6.524792 24 C 4.936655 5.495318 7.011514 5.345921 3.583926 25 C 5.612033 3.472841 4.080529 6.529465 6.168724 26 C 6.158893 6.674310 8.317527 6.586550 4.723120 27 C 5.213675 5.677207 6.993853 5.423889 4.118816 28 C 7.350133 7.783922 9.412278 7.668359 5.971498 29 C 6.574613 6.944625 8.260497 6.690996 5.503747 30 C 7.530688 7.903269 9.389225 7.715753 6.299608 31 C 8.911127 9.225601 10.690014 9.029047 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742822 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178693 3.549738 1.090386 2.748400 36 H 2.171207 4.246976 2.712796 1.092624 3.446395 37 H 2.164373 4.705783 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771367 3.750354 39 H 3.737024 3.885828 2.128281 3.605532 4.927423 40 H 5.167451 5.066106 3.424095 5.669143 6.472904 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981461 2.865658 3.744818 6.269337 5.554747 43 H 4.951057 5.404353 7.173268 5.815710 3.496371 44 H 6.468622 4.455866 4.879412 7.253569 7.021092 45 H 6.341199 6.895817 8.601047 6.865353 4.848989 46 H 4.563312 5.029613 6.129370 4.699308 3.712499 47 H 8.288473 8.711160 10.405282 8.628036 6.867635 48 H 7.039487 7.344176 8.494946 7.041080 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159612 6.817216 4.214683 4.792352 22 C 6.646168 7.273233 1.367401 8.000515 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761990 1.475671 9.244407 9.134917 25 C 4.665163 4.190958 7.298579 5.279304 4.852621 26 C 9.114738 9.126650 2.510810 10.480571 10.494041 27 C 8.058031 7.516596 2.481969 9.365527 8.895329 28 C 10.301112 10.112688 3.780917 11.659912 11.493282 29 C 9.374978 8.680461 3.761655 10.664444 10.047840 30 C 10.420036 9.915777 4.270280 11.745833 11.293781 31 C 11.766771 11.134311 5.706053 13.077636 12.501995 32 H 2.754564 3.834603 4.311216 3.979140 4.803564 33 H 4.136553 4.474145 3.595217 5.461187 5.726723 34 H 2.925502 4.168561 4.665040 4.208030 5.167779 35 H 4.584850 3.832167 4.099934 5.608360 4.993952 36 H 3.407930 2.989433 5.353593 4.192828 3.844905 37 H 4.580512 4.618210 4.323660 5.546478 5.574692 38 H 4.000047 2.889826 4.899360 5.051129 4.203154 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387762 4.640391 7.064546 4.038735 5.153876 43 H 7.562231 8.310134 2.211255 8.906092 9.565533 44 H 5.550387 4.731347 8.028787 6.047008 5.284419 45 H 9.255539 9.529867 2.741096 10.621647 10.869815 46 H 7.277467 6.543042 2.667870 8.542944 7.913559 47 H 11.242532 11.149000 4.656681 12.608931 12.527319 48 H 9.698952 8.749932 4.629152 10.934659 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793843 8.835348 0.000000 24 C 7.815536 2.539695 9.776175 0.000000 25 C 2.088440 7.703354 5.338612 7.996108 0.000000 26 C 8.937143 3.036215 11.083958 1.399896 9.193786 27 C 7.882877 3.763270 9.709794 1.399801 7.701640 28 C 9.963286 4.416397 12.180090 2.421224 10.007260 29 C 9.026218 4.946946 10.938709 2.420743 8.650924 30 C 10.005083 5.212045 12.116563 2.794831 9.762572 31 C 11.234763 6.624041 13.387483 4.230629 10.839755 32 H 4.831025 4.224207 4.836036 5.693069 5.969551 33 H 3.243691 3.828589 6.113499 4.583713 3.882215 34 H 2.647356 4.487339 5.156666 5.919514 4.135011 35 H 6.336104 4.873693 5.751245 4.903355 6.507537 36 H 6.022383 5.793517 4.350088 6.404959 6.493071 37 H 6.910321 4.663012 5.961819 5.391759 7.550940 38 H 3.710504 5.645987 5.099919 5.567279 3.194693 39 H 4.616716 7.252120 3.371122 7.379532 4.215820 40 H 4.696471 8.505545 2.160668 9.964102 6.001006 41 H 5.604513 9.412640 2.142998 9.806286 5.337809 42 H 1.080399 6.909018 4.871760 8.183132 3.147900 43 H 7.603208 1.079780 9.804560 2.944165 8.505565 44 H 3.132249 8.544231 5.901769 8.590523 1.080246 45 H 9.154328 2.749591 11.339723 2.161278 9.635736 46 H 7.196525 4.020897 8.792432 2.144873 6.898376 47 H 10.862869 5.081891 13.177286 3.404603 10.968184 48 H 9.294929 5.885240 11.078800 3.404178 8.681370 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387756 33 H 5.724562 4.787484 6.794064 6.022781 6.923402 34 H 6.984845 6.322488 8.189334 7.630356 8.475187 35 H 6.201051 4.735810 7.148492 5.915653 7.027954 36 H 7.666692 6.401580 8.731053 7.638411 8.720945 37 H 6.497534 5.640465 7.608548 6.886933 7.780728 38 H 6.924822 5.149682 7.760981 6.221478 7.457395 39 H 8.772275 6.956580 9.650652 8.027889 9.321812 40 H 11.142449 10.192729 12.370527 11.518845 12.544984 41 H 11.187976 9.439859 12.114736 10.513990 11.810251 42 H 9.236981 8.417050 10.346170 9.618861 10.521087 43 H 2.934378 4.300237 4.263923 5.301908 5.288477 44 H 9.791110 8.146070 10.496875 8.975633 10.125500 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236394 3.322795 0.000000 34 H 9.838754 2.599348 1.779409 0.000000 35 H 8.276779 3.058763 4.259735 4.719459 0.000000 36 H 10.007168 2.497068 4.737583 4.538235 1.776550 37 H 9.099190 2.478858 4.892905 4.857136 1.774753 38 H 8.622247 4.034567 2.556318 3.475373 3.465771 39 H 10.471529 4.284518 4.507675 4.623011 3.500548 40 H 13.903438 4.514608 6.141100 4.682132 6.489098 41 H 12.955061 5.776760 6.575483 6.169365 5.545286 42 H 11.799544 4.751284 3.639661 2.544305 6.733427 43 H 6.629437 5.160917 4.660305 5.261528 5.932036 44 H 11.106878 6.907165 4.771392 5.186527 7.116388 45 H 4.584848 6.835912 5.985277 7.040355 6.638585 46 H 4.601286 5.572677 4.241951 5.787949 3.924628 47 H 2.673354 8.952495 7.710949 9.048776 8.151715 48 H 2.675252 8.048002 6.473095 8.134723 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112137 4.660652 2.414697 0.000000 40 H 5.009887 6.209470 6.026407 4.947787 0.000000 41 H 4.499228 6.267754 4.753825 2.497873 4.296042 42 H 6.248799 7.041065 4.525601 5.267603 4.288030 43 H 6.833542 5.631234 6.633600 8.310235 9.343369 44 H 7.179932 8.307801 3.719951 4.594415 6.798934 45 H 7.953364 6.666513 7.480556 9.285829 11.195888 46 H 5.599771 5.074410 4.191342 5.927640 9.422294 47 H 9.703187 8.499236 8.807782 10.712408 13.282497 48 H 7.902962 7.329395 6.275531 7.992188 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455582 7.578044 0.000000 44 H 5.572009 4.163240 9.349223 0.000000 45 H 11.632930 9.331830 2.300118 10.314481 0.000000 46 H 8.414612 7.799108 4.763045 7.313958 4.292612 47 H 13.168794 11.199503 4.723378 11.467358 2.457635 48 H 10.448741 9.981442 6.318032 8.882903 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523893475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102151229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3055 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000172 -0.000001838 -0.000001111 2 9 0.000000081 -0.000001242 -0.000000388 3 9 -0.000000078 0.000000867 -0.000000309 4 8 -0.000000046 0.000000805 0.000000262 5 7 0.000000002 -0.000000486 0.000001459 6 7 -0.000000070 -0.000000185 -0.000000705 7 7 -0.000000063 0.000000300 0.000002152 8 7 0.000000057 -0.000000295 0.000002618 9 7 -0.000000117 0.000001082 0.000000402 10 6 0.000000047 0.000000012 -0.000000064 11 6 0.000000043 -0.000000178 -0.000001083 12 6 -0.000000014 -0.000000658 0.000000716 13 6 0.000000009 0.000000256 0.000000019 14 6 -0.000000063 0.000000637 -0.000001554 15 6 0.000000074 -0.000000463 -0.000000864 16 6 0.000000034 -0.000000354 -0.000000382 17 6 -0.000000021 0.000001156 0.000000056 18 6 0.000000100 -0.000000791 -0.000000695 19 6 -0.000000046 -0.000000172 -0.000000416 20 6 -0.000000149 0.000001351 -0.000000055 21 6 0.000000178 -0.000001014 0.000001865 22 6 0.000000064 -0.000001527 -0.000000922 23 6 0.000000031 0.000000752 -0.000000123 24 6 0.000000058 -0.000000338 -0.000000454 25 6 -0.000000064 0.000000216 0.000002416 26 6 0.000000020 -0.000000802 -0.000000686 27 6 -0.000000039 0.000000512 -0.000000044 28 6 -0.000000009 -0.000000369 -0.000000475 29 6 0.000000022 0.000000880 0.000000102 30 6 -0.000000047 0.000000387 0.000000018 31 6 -0.000000013 0.000000848 0.000000207 32 1 0.000000050 -0.000000739 -0.000001209 33 1 0.000000005 -0.000000705 0.000000772 34 1 0.000000080 -0.000001316 0.000000460 35 1 -0.000000073 0.000001100 -0.000001375 36 1 -0.000000078 0.000000863 -0.000001696 37 1 -0.000000009 0.000000360 -0.000002281 38 1 0.000000002 0.000000897 0.000000893 39 1 -0.000000157 0.000001629 0.000000132 40 1 0.000000070 -0.000000697 -0.000000525 41 1 -0.000000117 0.000002044 0.000000078 42 1 0.000000072 -0.000001521 0.000001628 43 1 0.000000139 -0.000002173 -0.000000918 44 1 -0.000000085 0.000000797 0.000003100 45 1 0.000000092 -0.000001475 -0.000000874 46 1 -0.000000078 0.000000863 -0.000000044 47 1 0.000000034 -0.000000813 -0.000000505 48 1 -0.000000101 0.000001536 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 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 38 DE= -2.55D-11 DEPred=-3.93D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00105 0.00301 0.00340 0.00456 0.00573 Eigenvalues --- 0.00822 0.01015 0.01235 0.01478 0.01498 Eigenvalues --- 0.01745 0.01840 0.01991 0.02089 0.02104 Eigenvalues --- 0.02152 0.02156 0.02165 0.02196 0.02208 Eigenvalues --- 0.02215 0.02217 0.02232 0.02240 0.02259 Eigenvalues --- 0.02276 0.02281 0.02289 0.02331 0.02490 Eigenvalues --- 0.02519 0.02566 0.02905 0.03098 0.03867 Eigenvalues --- 0.04815 0.05097 0.05143 0.05577 0.05633 Eigenvalues --- 0.05691 0.05859 0.06266 0.06397 0.06792 Eigenvalues --- 0.08034 0.08143 0.08235 0.09343 0.12451 Eigenvalues --- 0.13509 0.15043 0.15812 0.15942 0.15992 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16019 Eigenvalues --- 0.16037 0.16082 0.16117 0.16367 0.17054 Eigenvalues --- 0.17640 0.19253 0.20712 0.21616 0.22107 Eigenvalues --- 0.22626 0.22814 0.23433 0.24012 0.24091 Eigenvalues --- 0.24352 0.24749 0.24877 0.24994 0.25101 Eigenvalues --- 0.25247 0.25488 0.25916 0.26675 0.27409 Eigenvalues --- 0.28342 0.28841 0.29596 0.31051 0.31395 Eigenvalues --- 0.31949 0.32555 0.33320 0.34277 0.34514 Eigenvalues --- 0.34570 0.34688 0.34826 0.34951 0.35087 Eigenvalues --- 0.35470 0.35491 0.35510 0.35601 0.35651 Eigenvalues --- 0.35750 0.35781 0.35991 0.36067 0.36303 Eigenvalues --- 0.36976 0.40100 0.40836 0.42063 0.42579 Eigenvalues --- 0.42878 0.43496 0.44811 0.45858 0.46451 Eigenvalues --- 0.46794 0.46974 0.47409 0.47779 0.47869 Eigenvalues --- 0.48091 0.49353 0.50018 0.50815 0.52050 Eigenvalues --- 0.52866 0.53565 0.54958 0.56569 0.61237 Eigenvalues --- 0.64123 0.65414 1.28213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.77902259D-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: 0.81607 0.18393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 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0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 0.00000 0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93288 -0.00000 -0.00001 -0.00000 -0.00001 -2.93289 D90 0.21054 -0.00000 -0.00001 -0.00000 -0.00001 0.21054 D91 0.22429 -0.00000 -0.00001 0.00000 -0.00001 0.22428 D92 -2.91547 -0.00000 -0.00001 -0.00000 -0.00001 -2.91548 D93 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.456889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717598 2.594864 2 9 0 -3.548883 -0.960033 1.777151 3 9 0 -6.994216 -0.946785 -1.385124 4 8 0 -0.814732 0.224328 -1.276509 5 7 0 -2.100898 2.015154 0.698649 6 7 0 1.550643 -1.061460 0.252431 7 7 0 -1.835328 2.723428 -0.423131 8 7 0 -3.641119 3.568935 0.632053 9 7 0 8.615213 1.016012 -1.665435 10 6 0 -1.510278 -0.227863 -0.142810 11 6 0 -0.881166 -1.590427 0.278637 12 6 0 -1.349927 0.812084 0.993759 13 6 0 -2.997593 -0.431976 -0.467432 14 6 0 -0.814173 -2.562917 -0.903289 15 6 0 0.483997 -1.421564 0.894140 16 6 0 -3.942757 -0.784139 0.493868 17 6 0 -3.470352 -0.264293 -1.768849 18 6 0 2.651111 -0.991324 1.079926 19 6 0 -5.287146 -0.962655 0.219556 20 6 0 -4.810681 -0.434018 -2.097301 21 6 0 -3.184564 2.525716 1.303058 22 6 0 2.406356 -1.310045 2.386945 23 6 0 -5.698076 -0.780119 -1.091662 24 6 0 3.944755 -0.575511 0.504436 25 6 0 -2.785584 3.642712 -0.415871 26 6 0 5.143238 -0.716551 1.213982 27 6 0 3.977276 -0.024058 -0.781754 28 6 0 6.345939 -0.307048 0.661187 29 6 0 5.175262 0.386855 -1.344807 30 6 0 6.365642 0.248589 -0.623061 31 6 0 7.609871 0.672957 -1.200402 32 1 0 -1.538170 -2.008871 1.046691 33 1 0 -0.293298 1.071695 1.084123 34 1 0 -1.708867 0.423959 1.946041 35 1 0 -0.148192 -2.172052 -1.673118 36 1 0 -1.807149 -2.710103 -1.334752 37 1 0 -0.434975 -3.531404 -0.568734 38 1 0 -0.996058 1.174844 -1.371533 39 1 0 -2.754130 -0.000375 -2.537222 40 1 0 -5.985244 -1.232225 1.001570 41 1 0 -5.166318 -0.301499 -3.111711 42 1 0 -3.592547 2.113104 2.214411 43 1 0 3.089863 -1.315495 3.222835 44 1 0 -2.856096 4.391343 -1.191442 45 1 0 5.145773 -1.161741 2.202969 46 1 0 3.049075 0.078176 -1.331573 47 1 0 7.270714 -0.420696 1.215321 48 1 0 5.193842 0.815769 -2.340305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605631 4.266513 6.290416 0.000000 5 N 5.066115 3.480167 6.087672 2.960157 0.000000 6 N 2.560480 5.323554 8.701113 3.096112 4.795667 7 N 5.960112 4.620107 6.403906 2.831143 1.352985 8 N 7.148118 4.672399 5.975282 4.776763 2.188824 9 N 9.352005 12.795365 15.734847 9.471108 11.019175 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124045 6.368026 2.390864 3.829409 12 C 3.657735 2.930786 6.372653 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924681 4.151221 6.406012 2.812122 5.018028 15 C 1.746906 4.154135 7.832249 3.017843 4.304756 16 C 5.227049 1.353844 3.587264 3.733066 3.357144 17 C 6.243279 3.614462 3.609800 2.744717 3.627647 18 C 2.535912 6.239152 9.955440 4.363790 5.636122 19 C 6.532829 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353285 4.132157 4.599858 21 C 5.930216 3.536656 5.813607 4.191259 1.341758 22 C 1.716892 5.996601 10.135641 5.113766 5.850011 23 C 7.487790 3.589080 1.339356 4.989001 4.894737 24 C 3.983820 7.610668 11.107177 5.144339 6.580212 25 C 7.092867 5.155311 6.302025 4.038602 2.088036 26 C 4.711249 8.713748 12.414755 6.525734 7.759207 27 C 4.967388 8.004193 11.026746 4.823880 6.579832 28 C 6.084897 9.978941 13.511343 7.437220 8.760313 29 C 6.286412 9.363302 12.242402 5.992587 7.731078 30 C 6.763060 10.272272 13.434860 7.210087 8.749284 31 C 8.194839 11.664059 14.694797 8.436883 9.985336 32 H 2.779297 2.382561 6.067140 3.302696 4.078059 33 H 3.339790 3.899620 7.421168 2.561739 2.075120 34 H 3.325790 2.308596 6.396133 3.350247 2.059509 35 H 4.385400 4.993801 6.960766 2.518772 5.193364 36 H 4.793108 3.972445 5.478822 3.098253 5.152578 37 H 3.834850 4.670283 7.097210 3.840662 5.928394 38 H 5.210821 4.581356 6.362342 0.972311 2.492478 39 H 6.448018 4.490700 4.494591 2.324038 3.867806 40 H 6.939636 2.571278 2.606877 5.834842 5.072018 41 H 8.342151 5.191410 2.595902 4.751922 5.411333 42 H 5.804325 3.104396 5.821592 4.844610 2.128883 43 H 2.454333 6.803624 11.093146 6.153130 6.663988 44 H 8.041789 6.158711 6.757008 4.640950 3.128744 45 H 4.446546 8.707413 12.660962 7.039572 8.054184 46 H 4.890842 7.367163 10.095598 3.866962 5.864803 47 H 6.788565 10.847590 14.509559 8.485264 9.696774 48 H 7.106885 9.825587 12.351831 6.130614 7.992934 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661726 12.728454 0.000000 10 C 3.196927 2.982340 4.422281 10.314610 0.000000 11 C 2.488813 4.473506 5.861848 10.037637 1.558840 12 C 3.531719 2.428256 3.602863 10.315857 1.548867 13 C 4.647678 3.362945 4.198843 11.763891 1.535951 14 C 3.030251 5.405438 6.924486 10.114490 2.552522 15 C 1.295839 4.929039 6.479996 8.866221 2.545058 16 C 5.505692 4.193467 4.365699 12.868789 2.575219 17 C 5.470964 3.662067 4.526271 12.153631 2.547002 18 C 1.378657 6.015538 7.783875 6.865633 4.403989 19 C 6.838582 5.090707 4.838891 14.168412 3.864707 20 C 6.810387 4.650272 4.984062 13.510874 3.841248 21 C 6.032731 2.199831 1.321740 12.260746 3.532133 22 C 2.313047 6.492866 7.965930 7.770600 4.786523 23 C 7.377647 5.257623 5.110435 14.436951 4.329314 24 C 2.455896 6.719580 8.645127 5.390219 5.504287 25 C 6.432630 1.322165 1.354816 11.766015 4.084399 26 C 3.735007 7.950722 9.791269 4.831918 6.808008 27 C 2.834482 6.439228 8.540983 4.834573 5.528385 28 C 4.871456 8.791625 10.712863 3.509025 7.897648 29 C 4.217422 7.446975 9.579257 3.511681 6.820492 30 C 5.066254 8.568589 10.617687 2.595390 7.904920 31 C 6.467857 9.696411 11.761350 1.159592 9.225351 32 H 3.327041 4.964205 5.975470 10.936029 2.141887 33 H 2.939759 2.716228 4.201009 9.323344 2.162234 34 H 3.962220 3.304016 3.918040 10.953533 2.197182 35 H 2.797713 5.326783 7.104455 9.325292 2.824357 36 H 4.063489 5.509547 6.830672 11.073343 2.769544 37 H 3.273777 6.411327 7.882643 10.187622 3.500153 38 H 3.758192 2.000489 4.091745 9.617075 1.934365 39 H 5.238238 3.568288 4.855000 11.447926 2.707789 40 H 7.574957 5.907517 5.355614 15.011356 4.726909 41 H 7.550667 5.241578 5.596629 13.919703 4.710246 42 H 6.354496 3.227528 2.150735 12.856368 3.920773 43 H 3.355149 7.339174 8.710679 7.736963 5.802742 44 H 7.158015 2.101002 2.148895 11.966974 4.924217 45 H 4.091407 8.409918 10.102304 5.634196 7.118836 46 H 2.460312 5.628501 7.797430 5.654458 4.721707 47 H 5.835832 9.771901 11.632947 3.488633 8.887492 48 H 4.849656 7.531531 9.719638 3.493039 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867121 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490287 17 C 3.557347 3.645105 1.394742 3.617756 4.905880 18 C 3.671235 4.389533 5.883455 4.290832 2.217207 19 C 4.450871 4.387572 2.448597 4.881507 5.828529 20 C 4.735340 4.804605 2.437983 4.682943 6.160972 21 C 4.826771 2.529446 3.452178 6.031659 5.404310 22 C 3.915530 4.533658 6.174231 4.771492 2.436466 23 C 5.073159 5.078434 2.793471 5.202535 6.524790 24 C 4.936654 5.495318 7.011514 5.345921 3.583926 25 C 5.612031 3.472841 4.080526 6.529462 6.168726 26 C 6.158893 6.674309 8.317527 6.586550 4.723121 27 C 5.213674 5.677206 6.993854 5.423887 4.118816 28 C 7.350133 7.783920 9.412278 7.668359 5.971498 29 C 6.574613 6.944623 8.260498 6.690995 5.503747 30 C 7.530688 7.903267 9.389225 7.715752 6.299608 31 C 8.911126 9.225599 10.690015 9.029046 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175107 2.618515 34 H 2.742823 1.089183 2.866756 4.223812 3.053047 35 H 2.164459 4.178691 3.549736 1.090386 2.748401 36 H 2.171207 4.246977 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726891 38 H 3.222264 2.418971 2.721289 3.771365 3.750356 39 H 3.737020 3.885833 2.128282 3.605523 4.927422 40 H 5.167452 5.066106 3.424095 5.669145 6.472903 41 H 5.614118 5.714874 3.422368 5.378876 7.016227 42 H 4.981461 2.865657 3.744821 6.269337 5.554746 43 H 4.951057 5.404360 7.173269 5.815708 3.496371 44 H 6.468621 4.455866 4.879407 7.253565 7.021094 45 H 6.341200 6.895817 8.601047 6.865354 4.848990 46 H 4.563310 5.029612 6.129371 4.699306 3.712498 47 H 8.288473 8.711158 10.405282 8.628036 6.867635 48 H 7.039486 7.344175 8.494947 7.041078 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490671 4.159619 6.817218 4.214683 4.792360 22 C 6.646168 7.273233 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890278 7.761991 1.475671 9.244406 9.134917 25 C 4.665156 4.190960 7.298585 5.279298 4.852623 26 C 9.114737 9.126650 2.510810 10.480570 10.494041 27 C 8.058030 7.516597 2.481969 9.365527 8.895331 28 C 10.301111 10.112689 3.780917 11.659911 11.493283 29 C 9.374978 8.680463 3.761655 10.664445 10.047842 30 C 10.420035 9.915778 4.270280 11.745832 11.293782 31 C 11.766771 11.134313 5.706052 13.077636 12.501997 32 H 2.754564 3.834598 4.311215 3.979138 4.803558 33 H 4.136552 4.474146 3.595220 5.461188 5.726724 34 H 2.925504 4.168564 4.665038 4.208032 5.167783 35 H 4.584850 3.832161 4.099935 5.608360 4.993946 36 H 3.407933 2.989426 5.353593 4.192830 3.844898 37 H 4.580515 4.618204 4.323657 5.546479 5.574685 38 H 4.000046 2.889828 4.899365 5.051129 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387762 4.640399 7.064544 4.038738 5.153885 43 H 7.562231 8.310136 2.211255 8.906091 9.565534 44 H 5.550379 4.731347 8.028794 6.047000 5.284419 45 H 9.255538 9.529867 2.741096 10.621646 10.869815 46 H 7.277467 6.543044 2.667870 8.542945 7.913560 47 H 11.242531 11.149001 4.656681 12.608930 12.527319 48 H 9.698952 8.749935 4.629152 10.934660 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793847 8.835347 0.000000 24 C 7.815536 2.539695 9.776175 0.000000 25 C 2.088440 7.703364 5.338609 7.996114 0.000000 26 C 8.937142 3.036214 11.083958 1.399895 9.193792 27 C 7.882877 3.763270 9.709795 1.399801 7.701646 28 C 9.963285 4.416397 12.180090 2.421224 10.007266 29 C 9.026217 4.946946 10.938710 2.420743 8.650930 30 C 10.005082 5.212045 12.116564 2.794831 9.762578 31 C 11.234762 6.624041 13.387484 4.230629 10.839761 32 H 4.831026 4.224207 4.836032 5.693069 5.969549 33 H 3.243691 3.828598 6.113500 4.583713 3.882216 34 H 2.647356 4.487340 5.156669 5.919511 4.135012 35 H 6.336103 4.873693 5.751242 4.903356 6.507533 36 H 6.022384 5.793515 4.350085 6.404959 6.493068 37 H 6.910321 4.663007 5.961816 5.391756 7.550938 38 H 3.710505 5.645994 5.099920 5.567283 3.194693 39 H 4.616725 7.252121 3.371122 7.379534 4.215827 40 H 4.696469 8.505544 2.160668 9.964101 6.000998 41 H 5.604523 9.412639 2.142998 9.806287 5.337813 42 H 1.080399 6.909019 4.871767 8.183128 3.147900 43 H 7.603215 1.079780 9.804560 2.944166 8.505579 44 H 3.132249 8.544242 5.901764 8.590531 1.080246 45 H 9.154327 2.749590 11.339722 2.161278 9.635741 46 H 7.196526 4.020897 8.792433 2.144873 6.898382 47 H 10.862867 5.081891 13.177286 3.404603 10.968190 48 H 9.294929 5.885240 11.078802 3.404178 8.681376 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518572 8.387755 33 H 5.724562 4.787481 6.794062 6.022778 6.923400 34 H 6.984841 6.322484 8.189330 7.630352 8.475183 35 H 6.201053 4.735809 7.148494 5.915653 7.027955 36 H 7.666692 6.401579 8.731054 7.638410 8.720945 37 H 6.497532 5.640462 7.608546 6.886930 7.780725 38 H 6.924826 5.149685 7.760984 6.221481 7.457398 39 H 8.772277 6.956583 9.650654 8.027892 9.321815 40 H 11.142448 10.192729 12.370525 11.518845 12.544984 41 H 11.187977 9.439861 12.114737 10.513993 11.810253 42 H 9.236976 8.417047 10.346166 9.618858 10.521083 43 H 2.934378 4.300238 4.263924 5.301909 5.288478 44 H 9.791118 8.146078 10.496884 8.975642 10.125508 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236391 3.322798 0.000000 34 H 9.838749 2.599351 1.779409 0.000000 35 H 8.276780 3.058763 4.259733 4.719458 0.000000 36 H 10.007169 2.497068 4.737583 4.538238 1.776550 37 H 9.099187 2.478859 4.892905 4.857137 1.774753 38 H 8.622250 4.034567 2.556317 3.475373 3.465767 39 H 10.471532 4.284512 4.507678 4.623016 3.500538 40 H 13.903437 4.514608 6.141100 4.682133 6.489099 41 H 12.955064 5.776754 6.575485 6.169369 5.545278 42 H 11.799540 4.751285 3.639660 2.544304 6.733426 43 H 6.629438 5.160917 4.660316 5.261531 5.932036 44 H 11.106888 6.907163 4.771393 5.186528 7.116383 45 H 4.584848 6.835913 5.985278 7.040351 6.638588 46 H 4.601286 5.572676 4.241948 5.787946 3.924626 47 H 2.673354 8.952495 7.710948 9.048771 8.151717 48 H 2.675252 8.048001 6.473092 8.134719 6.157073 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807085 0.000000 39 H 3.112127 4.660643 2.414702 0.000000 40 H 5.009890 6.209473 6.026406 4.947787 0.000000 41 H 4.499219 6.267745 4.753828 2.497872 4.296041 42 H 6.248802 7.041067 4.525603 5.267613 4.288031 43 H 6.833539 5.631228 6.633608 8.310237 9.343368 44 H 7.179927 8.307798 3.719952 4.594420 6.798925 45 H 7.953366 6.666513 7.480560 9.285830 11.195886 46 H 5.599770 5.074405 4.191346 5.927642 9.422294 47 H 9.703188 8.499235 8.807785 10.712410 13.282495 48 H 7.902961 7.329390 6.275533 7.992191 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055959 0.000000 43 H 10.455582 7.578048 0.000000 44 H 5.572012 4.163240 9.349239 0.000000 45 H 11.632930 9.331826 2.300116 10.314489 0.000000 46 H 8.414614 7.799107 4.763047 7.313966 4.292612 47 H 13.168795 11.199498 4.723377 11.467367 2.457635 48 H 10.448745 9.981440 6.318033 8.882911 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522592623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100850394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2223 2132. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000007 -0.000001555 -0.000001089 2 9 0.000000085 -0.000001241 -0.000000428 3 9 -0.000000111 0.000000929 -0.000000286 4 8 -0.000000100 0.000000834 0.000000199 5 7 -0.000000048 -0.000000361 0.000001488 6 7 0.000000023 -0.000000203 -0.000000637 7 7 -0.000000057 0.000000144 0.000001903 8 7 -0.000000082 -0.000000493 0.000002531 9 7 -0.000000110 0.000001129 0.000000407 10 6 0.000000050 0.000000034 0.000000006 11 6 -0.000000016 -0.000000180 -0.000000939 12 6 0.000000028 -0.000000629 0.000000591 13 6 -0.000000027 0.000000228 -0.000000109 14 6 -0.000000019 0.000000535 -0.000001638 15 6 0.000000152 -0.000000799 -0.000000966 16 6 -0.000000000 -0.000000374 -0.000000286 17 6 -0.000000095 0.000001203 0.000000003 18 6 -0.000000006 -0.000000700 -0.000000755 19 6 -0.000000020 -0.000000181 -0.000000434 20 6 -0.000000165 0.000001404 -0.000000018 21 6 0.000000112 -0.000001059 0.000001877 22 6 0.000000154 -0.000001629 -0.000000876 23 6 0.000000092 0.000000649 -0.000000177 24 6 0.000000044 -0.000000356 -0.000000450 25 6 0.000000164 0.000000387 0.000002739 26 6 0.000000094 -0.000000796 -0.000000618 27 6 -0.000000063 0.000000537 -0.000000180 28 6 -0.000000023 -0.000000458 -0.000000380 29 6 -0.000000039 0.000000880 0.000000154 30 6 0.000000004 0.000000418 -0.000000040 31 6 -0.000000015 0.000000794 0.000000184 32 1 0.000000053 -0.000000720 -0.000001181 33 1 0.000000053 -0.000000751 0.000000804 34 1 0.000000057 -0.000001341 0.000000431 35 1 -0.000000063 0.000001087 -0.000001359 36 1 -0.000000040 0.000000878 -0.000001655 37 1 -0.000000029 0.000000367 -0.000002264 38 1 -0.000000052 0.000000918 0.000000893 39 1 -0.000000045 0.000001721 0.000000201 40 1 0.000000069 -0.000000715 -0.000000496 41 1 -0.000000123 0.000002076 0.000000082 42 1 0.000000024 -0.000001468 0.000001628 43 1 0.000000135 -0.000002118 -0.000000933 44 1 -0.000000052 0.000000803 0.000003118 45 1 0.000000093 -0.000001469 -0.000000924 46 1 -0.000000040 0.000000881 -0.000000003 47 1 0.000000060 -0.000000811 -0.000000497 48 1 -0.000000114 0.000001572 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000069 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 39 DE= 4.18D-11 DEPred=-1.46D-12 R=-2.87D+01 Trust test=-2.87D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00131 0.00299 0.00307 0.00556 0.00567 Eigenvalues --- 0.00811 0.01023 0.01297 0.01491 0.01499 Eigenvalues --- 0.01699 0.01839 0.01988 0.02096 0.02104 Eigenvalues --- 0.02153 0.02162 0.02180 0.02197 0.02208 Eigenvalues --- 0.02209 0.02216 0.02231 0.02242 0.02259 Eigenvalues --- 0.02276 0.02279 0.02288 0.02337 0.02488 Eigenvalues --- 0.02518 0.02573 0.02908 0.03005 0.03854 Eigenvalues --- 0.04881 0.05084 0.05150 0.05571 0.05633 Eigenvalues --- 0.05689 0.05782 0.06347 0.06400 0.06843 Eigenvalues --- 0.08033 0.08135 0.08282 0.09305 0.12466 Eigenvalues --- 0.14074 0.15039 0.15758 0.15937 0.15967 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16026 0.16084 0.16123 0.16370 0.17018 Eigenvalues --- 0.17653 0.19175 0.19623 0.21915 0.22181 Eigenvalues --- 0.22767 0.22904 0.23387 0.23952 0.24084 Eigenvalues --- 0.24375 0.24758 0.24805 0.24957 0.25078 Eigenvalues --- 0.25236 0.25507 0.25920 0.26813 0.27367 Eigenvalues --- 0.28452 0.29195 0.29540 0.31180 0.31319 Eigenvalues --- 0.31972 0.32689 0.33230 0.34187 0.34515 Eigenvalues --- 0.34564 0.34682 0.34833 0.34942 0.35070 Eigenvalues --- 0.35486 0.35500 0.35520 0.35588 0.35650 Eigenvalues --- 0.35734 0.35785 0.35994 0.36081 0.36286 Eigenvalues --- 0.36863 0.39985 0.40816 0.42059 0.42562 Eigenvalues --- 0.43241 0.43636 0.44825 0.45920 0.46146 Eigenvalues --- 0.46725 0.46932 0.47262 0.47734 0.47856 Eigenvalues --- 0.48059 0.49116 0.49970 0.50806 0.52126 Eigenvalues --- 0.52874 0.53578 0.54843 0.56460 0.61103 Eigenvalues --- 0.64037 0.65359 1.28199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.03705783D-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= 1.30536107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 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-0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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=-2.665483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717561 2.594881 2 9 0 -3.548892 -0.960083 1.777139 3 9 0 -6.994210 -0.946773 -1.385152 4 8 0 -0.814725 0.224330 -1.276488 5 7 0 -2.100907 2.015148 0.698661 6 7 0 1.550645 -1.061466 0.252436 7 7 0 -1.835305 2.723435 -0.423103 8 7 0 -3.641130 3.568926 0.632034 9 7 0 8.615209 1.015995 -1.665465 10 6 0 -1.510279 -0.227867 -0.142797 11 6 0 -0.881164 -1.590430 0.278652 12 6 0 -1.349943 0.812075 0.993778 13 6 0 -2.997591 -0.431982 -0.467431 14 6 0 -0.814171 -2.562923 -0.903272 15 6 0 0.484000 -1.421560 0.894151 16 6 0 -3.942759 -0.784165 0.493857 17 6 0 -3.470345 -0.264269 -1.768847 18 6 0 2.651113 -0.991313 1.079929 19 6 0 -5.287147 -0.962678 0.219535 20 6 0 -4.810672 -0.433987 -2.097308 21 6 0 -3.184594 2.525700 1.303042 22 6 0 2.406359 -1.310011 2.386954 23 6 0 -5.698071 -0.780113 -1.091681 24 6 0 3.944757 -0.575508 0.504431 25 6 0 -2.785561 3.642718 -0.415861 26 6 0 5.143241 -0.716544 1.213975 27 6 0 3.977274 -0.024066 -0.781764 28 6 0 6.345941 -0.307047 0.661173 29 6 0 5.175259 0.386842 -1.344823 30 6 0 6.365641 0.248580 -0.623079 31 6 0 7.609868 0.672942 -1.200427 32 1 0 -1.538166 -2.008872 1.046709 33 1 0 -0.293316 1.071685 1.084161 34 1 0 -1.708899 0.423946 1.946052 35 1 0 -0.148188 -2.172061 -1.673101 36 1 0 -1.807147 -2.710108 -1.334735 37 1 0 -0.434975 -3.531409 -0.568713 38 1 0 -0.996042 1.174849 -1.371504 39 1 0 -2.754119 -0.000332 -2.537209 40 1 0 -5.985248 -1.232266 1.001540 41 1 0 -5.166306 -0.301445 -3.111717 42 1 0 -3.592604 2.113078 2.214378 43 1 0 3.089866 -1.315443 3.222844 44 1 0 -2.856051 4.391357 -1.191426 45 1 0 5.145778 -1.161726 2.202966 46 1 0 3.049072 0.078164 -1.331581 47 1 0 7.270717 -0.420692 1.215306 48 1 0 5.193836 0.815748 -2.340325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742517 4.676588 0.000000 4 O 4.605612 4.266514 6.290415 0.000000 5 N 5.066092 3.480197 6.087665 2.960153 0.000000 6 N 2.560481 5.323559 8.701115 3.096104 4.795676 7 N 5.960075 4.620146 6.403926 2.831143 1.352985 8 N 7.148102 4.672440 5.975259 4.776750 2.188824 9 N 9.352004 12.795380 15.734833 9.471098 11.019190 10 C 3.850967 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124031 6.368035 2.390864 3.829409 12 C 3.657714 2.930798 6.372645 2.405413 1.448594 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924690 4.151192 6.406016 2.812130 5.018029 15 C 1.746907 4.154135 7.832258 3.017833 4.304756 16 C 5.227053 1.353844 3.587264 3.733066 3.357159 17 C 6.243283 3.614463 3.609800 2.744715 3.627629 18 C 2.535912 6.239161 9.955444 4.363774 5.636122 19 C 6.532840 2.334024 2.342933 4.863088 4.387383 20 C 7.389352 4.108553 2.353285 4.132156 4.599840 21 C 5.930207 3.536688 5.813573 4.191247 1.341759 22 C 1.716893 5.996611 10.135651 5.113746 5.849997 23 C 7.487802 3.589080 1.339356 4.989001 4.894732 24 C 3.983820 7.610680 11.107176 5.144326 6.580219 25 C 7.092836 5.155356 6.302037 4.038595 2.088036 26 C 4.711249 8.713761 12.414756 6.525719 7.759212 27 C 4.967388 8.004204 11.026737 4.823869 6.579844 28 C 6.084897 9.978956 13.511341 7.437207 8.760322 29 C 6.286411 9.363314 12.242390 5.992578 7.731093 30 C 6.763060 10.272286 13.434851 7.210075 8.749297 31 C 8.194839 11.664073 14.694785 8.436873 9.985350 32 H 2.779299 2.382542 6.067159 3.302697 4.078058 33 H 3.339748 3.899624 7.421163 2.561746 2.075119 34 H 3.325785 2.308602 6.396116 3.350248 2.059509 35 H 4.385404 4.993779 6.960766 2.518782 5.193369 36 H 4.793117 3.972408 5.478824 3.098261 5.152576 37 H 3.834869 4.670248 7.097216 3.840669 5.928395 38 H 5.210789 4.581367 6.362349 0.972311 2.492471 39 H 6.448019 4.490700 4.494592 2.324035 3.867777 40 H 6.939648 2.571278 2.606877 5.834843 5.072034 41 H 8.342162 5.191410 2.595902 4.751921 5.411307 42 H 5.804332 3.104418 5.821531 4.844597 2.128884 43 H 2.454334 6.803635 11.093157 6.153107 6.663968 44 H 8.041754 6.158760 6.757035 4.640944 3.128744 45 H 4.446547 8.707426 12.660968 7.039556 8.054186 46 H 4.890841 7.367172 10.095587 3.866953 5.864816 47 H 6.788565 10.847605 14.509558 8.485250 9.696782 48 H 7.106884 9.825598 12.351814 6.130607 7.992952 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609352 10.661709 12.728464 0.000000 10 C 3.196929 2.982347 4.422276 10.314612 0.000000 11 C 2.488813 4.473508 5.861846 10.037636 1.558840 12 C 3.531736 2.428255 3.602863 10.315881 1.548867 13 C 4.647678 3.362965 4.198837 11.763887 1.535952 14 C 3.030246 5.405447 6.924481 10.114484 2.552523 15 C 1.295839 4.929028 6.479996 8.866221 2.545057 16 C 5.505695 4.193500 4.365716 12.868792 2.575219 17 C 5.470964 3.662070 4.526232 12.153616 2.547002 18 C 1.378657 6.015513 7.783875 6.865633 4.403986 19 C 6.838585 5.090739 4.838900 14.168411 3.864707 20 C 6.810388 4.650278 4.984019 13.510855 3.841248 21 C 6.032746 2.199831 1.321740 12.260774 3.532125 22 C 2.313047 6.492828 7.965921 7.770599 4.786516 23 C 7.377649 5.257643 5.110415 14.436939 4.329314 24 C 2.455896 6.719558 8.645131 5.390218 5.504287 25 C 6.432624 1.322165 1.354816 11.765999 4.084402 26 C 3.735006 7.950697 9.791276 4.831917 6.808007 27 C 2.834483 6.439214 8.540989 4.834572 5.528386 28 C 4.871455 8.791602 10.712871 3.509025 7.897648 29 C 4.217422 7.446961 9.579266 3.511681 6.820495 30 C 5.066254 8.568571 10.617696 2.595390 7.904922 31 C 6.467856 9.696393 11.761361 1.159592 9.225353 32 H 3.327041 4.964209 5.975470 10.936028 2.141887 33 H 2.939777 2.716220 4.201011 9.323377 2.162235 34 H 3.962249 3.304016 3.918042 10.953574 2.197180 35 H 2.797704 5.326794 7.104451 9.325282 2.824360 36 H 4.063484 5.509560 6.830662 11.073334 2.769543 37 H 3.273774 6.411334 7.882638 10.187619 3.500153 38 H 3.758178 2.000486 4.091731 9.617057 1.934366 39 H 5.238237 3.568272 4.854945 11.447902 2.707789 40 H 7.574960 5.907555 5.355638 15.011360 4.726909 41 H 7.550668 5.241575 5.596570 13.919678 4.710247 42 H 6.354522 3.227529 2.150734 12.856417 3.920762 43 H 3.355150 7.339126 8.710664 7.736961 5.802732 44 H 7.158002 2.101002 2.148895 11.966937 4.924222 45 H 4.091405 8.409889 10.102309 5.634196 7.118834 46 H 2.460314 5.628492 7.797435 5.654457 4.721710 47 H 5.835831 9.771875 11.632956 3.488634 8.887492 48 H 4.849658 7.531523 9.719647 3.493039 7.131860 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525452 2.529339 0.000000 14 C 1.532049 3.908512 3.081914 0.000000 15 C 1.506993 2.891781 3.867124 2.493729 0.000000 16 C 3.173286 3.085547 1.393360 3.860572 4.490290 17 C 3.557360 3.645095 1.394742 3.617775 4.905886 18 C 3.671235 4.389542 5.883454 4.290831 2.217207 19 C 4.450871 4.387570 2.448597 4.881495 5.828534 20 C 4.735354 4.804594 2.437983 4.682960 6.160980 21 C 4.826768 2.529446 3.452163 6.031651 5.404316 22 C 3.915531 4.533652 6.174231 4.771497 2.436467 23 C 5.073167 5.078427 2.793470 5.202537 6.524798 24 C 4.936654 5.495334 7.011513 5.345918 3.583926 25 C 5.612033 3.472840 4.080539 6.529466 6.168717 26 C 6.158893 6.674324 8.317527 6.586547 4.723120 27 C 5.213674 5.677229 6.993851 5.423882 4.118816 28 C 7.350133 7.783938 9.412277 7.668355 5.971497 29 C 6.574613 6.944648 8.260494 6.690989 5.503747 30 C 7.530688 7.903289 9.389223 7.715747 6.299608 31 C 8.911126 9.225623 10.690011 9.029040 7.717008 32 H 1.093918 2.827716 2.628522 2.152572 2.111247 33 H 2.842757 1.091800 3.461439 4.175111 2.618510 34 H 2.742824 1.089183 2.866748 4.223810 3.053063 35 H 2.164460 4.178699 3.549734 1.090386 2.748399 36 H 2.171207 4.246973 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726894 38 H 3.222263 2.418968 2.721296 3.771373 3.750341 39 H 3.737037 3.885818 2.128281 3.605555 4.927427 40 H 5.167448 5.066107 3.424095 5.669127 6.472907 41 H 5.614136 5.714861 3.422369 5.378902 7.016237 42 H 4.981457 2.865659 3.744793 6.269324 5.554760 43 H 4.951057 5.404348 7.173268 5.815715 3.496371 44 H 6.468623 4.455865 4.879427 7.253573 7.021081 45 H 6.341199 6.895826 8.601047 6.865352 4.848988 46 H 4.563311 5.029637 6.129367 4.699301 3.712499 47 H 8.288472 8.711175 10.405282 8.628032 6.867635 48 H 7.039486 7.344202 8.494942 7.041071 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790903 0.000000 19 C 1.383653 2.782481 7.984802 0.000000 20 C 2.755001 1.390384 8.129187 2.423696 0.000000 21 C 3.490674 4.159577 6.817230 4.214676 4.792312 22 C 6.646175 7.273232 1.367401 8.000524 8.541754 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890283 7.761984 1.475672 9.244410 9.134911 25 C 4.665189 4.190948 7.298565 5.279330 4.852614 26 C 9.114743 9.126645 2.510810 10.480576 10.494037 27 C 8.058033 7.516586 2.481969 9.365526 8.895318 28 C 10.301116 10.112681 3.780917 11.659916 11.493274 29 C 9.374980 8.680450 3.761655 10.664443 10.047826 30 C 10.420039 9.915766 4.270280 11.745833 11.293769 31 C 11.766774 11.134298 5.706052 13.077635 12.501980 32 H 2.754564 3.834620 4.311216 3.979145 4.803582 33 H 4.136554 4.474141 3.595224 5.461186 5.726718 34 H 2.925498 4.168550 4.665065 4.208022 5.167766 35 H 4.584837 3.832175 4.099930 5.608348 4.993957 36 H 3.407909 2.989450 5.353591 4.192811 3.844919 37 H 4.580497 4.618224 4.323662 5.546466 5.574706 38 H 4.000056 2.889830 4.899338 5.051139 4.203159 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640077 1.082384 3.408773 41 H 3.838000 2.163554 8.897069 3.398392 1.083083 42 H 3.387746 4.640345 7.064574 4.038707 5.153820 43 H 7.562239 8.310133 2.211255 8.906102 9.565536 44 H 5.550419 4.731345 8.028764 6.047043 5.284422 45 H 9.255545 9.529864 2.741096 10.621654 10.869814 46 H 7.277468 6.543031 2.667871 8.542942 7.913546 47 H 11.242538 11.148993 4.656681 12.608936 12.527312 48 H 9.698953 8.749918 4.629152 10.934655 10.085191 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793816 8.835354 0.000000 24 C 7.815556 2.539695 9.776174 0.000000 25 C 2.088440 7.703333 5.338622 7.996096 0.000000 26 C 8.937164 3.036215 11.083959 1.399896 9.193771 27 C 7.882898 3.763270 9.709787 1.399801 7.701632 28 C 9.963310 4.416397 12.180088 2.421224 10.007247 29 C 9.026242 4.946946 10.938700 2.420743 8.650916 30 C 10.005108 5.212045 12.116557 2.794831 9.762562 31 C 11.234789 6.624040 13.387474 4.230628 10.839745 32 H 4.831022 4.224209 4.836049 5.693069 5.969554 33 H 3.243695 3.828575 6.113495 4.583731 3.882211 34 H 2.647358 4.487355 5.156654 5.919544 4.135012 35 H 6.336098 4.873693 5.751241 4.903348 6.507537 36 H 6.022368 5.793520 4.350086 6.404955 6.493075 37 H 6.910314 4.663020 5.961820 5.391757 7.550942 38 H 3.710492 5.645960 5.099927 5.567259 3.194685 39 H 4.616673 7.252115 3.371122 7.379522 4.215794 40 H 4.696474 8.505556 2.160668 9.964108 6.001040 41 H 5.604464 9.412642 2.142998 9.806278 5.337790 42 H 1.080399 6.909043 4.871712 8.183167 3.147900 43 H 7.603215 1.079780 9.804568 2.944165 8.505539 44 H 3.132249 8.544201 5.901791 8.590499 1.080246 45 H 9.154347 2.749592 11.339726 2.161278 9.635719 46 H 7.196544 4.020896 8.792423 2.144873 6.898371 47 H 10.862893 5.081892 13.177285 3.404603 10.968169 48 H 9.294953 5.885239 11.078788 3.404178 8.681365 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724575 4.787514 6.794083 6.022814 6.923429 34 H 6.984875 6.322520 8.189366 7.630391 8.475221 35 H 6.201045 4.735800 7.148485 5.915643 7.027945 36 H 7.666689 6.401572 8.731048 7.638402 8.720937 37 H 6.497533 5.640460 7.608546 6.886927 7.780723 38 H 6.924800 5.149666 7.760961 6.221464 7.457378 39 H 8.772265 6.956566 9.650639 8.027871 9.321795 40 H 11.142457 10.192731 12.370534 11.518847 12.544989 41 H 11.187970 9.439845 12.114725 10.513972 11.810234 42 H 9.237020 8.417084 10.346213 9.618899 10.521128 43 H 2.934379 4.300236 4.263924 5.301907 5.288477 44 H 9.791082 8.146049 10.496847 8.975612 10.125474 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236423 3.322783 0.000000 34 H 9.838788 2.599341 1.779409 0.000000 35 H 8.276769 3.058763 4.259747 4.719464 0.000000 36 H 10.007160 2.497070 4.737584 4.538228 1.776550 37 H 9.099184 2.478857 4.892907 4.857135 1.774753 38 H 8.622231 4.034567 2.556317 3.475370 3.465779 39 H 10.471510 4.284536 4.507671 4.623000 3.500567 40 H 13.903441 4.514609 6.141099 4.682126 6.489082 41 H 12.955041 5.776782 6.575477 6.169350 5.545297 42 H 11.799587 4.751278 3.639669 2.544309 6.733417 43 H 6.629436 5.160920 4.660286 5.261542 5.932037 44 H 11.106852 6.907171 4.771387 5.186529 7.116389 45 H 4.584848 6.835912 5.985281 7.040381 6.638580 46 H 4.601286 5.572677 4.241986 5.787981 3.924617 47 H 2.673355 8.952495 7.710965 9.048807 8.151708 48 H 2.675251 8.048002 6.473133 8.134758 6.157062 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968896 4.807092 0.000000 39 H 3.112168 4.660677 2.414695 0.000000 40 H 5.009863 6.209451 6.026418 4.947787 0.000000 41 H 4.499252 6.267776 4.753828 2.497873 4.296042 42 H 6.248775 7.041055 4.525589 5.267555 4.288012 43 H 6.833546 5.631245 6.633569 8.310228 9.343383 44 H 7.179941 8.307804 3.719945 4.594394 6.798978 45 H 7.953363 6.666514 7.480532 9.285821 11.195898 46 H 5.599762 5.074404 4.191331 5.927624 9.422293 47 H 9.703183 8.499234 8.807760 10.712395 13.282506 48 H 7.902951 7.329387 6.275521 7.992168 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055885 0.000000 43 H 10.455583 7.578072 0.000000 44 H 5.572000 4.163240 9.349187 0.000000 45 H 11.632927 9.331869 2.300120 10.314451 0.000000 46 H 8.414595 7.799138 4.763044 7.313942 4.292613 47 H 13.168784 11.199548 4.723378 11.467328 2.457635 48 H 10.448718 9.981478 6.318030 8.882885 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524334306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102591962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3437 2641. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000312 -0.000002047 -0.000001212 2 9 0.000000052 -0.000001169 -0.000000321 3 9 -0.000000085 0.000000828 -0.000000297 4 8 0.000000022 0.000000746 0.000000379 5 7 -0.000000089 -0.000000622 0.000001601 6 7 0.000000083 -0.000000077 -0.000000754 7 7 -0.000000171 0.000000426 0.000001638 8 7 0.000000539 -0.000000418 0.000002689 9 7 -0.000000190 0.000001048 0.000000444 10 6 0.000000025 -0.000000077 -0.000000248 11 6 0.000000111 -0.000000120 -0.000001220 12 6 0.000000134 -0.000000974 0.000000770 13 6 0.000000031 0.000000471 -0.000000016 14 6 -0.000000098 0.000000793 -0.000001428 15 6 -0.000000274 -0.000000400 -0.000000647 16 6 0.000000171 -0.000000308 -0.000000280 17 6 0.000000047 0.000001090 0.000000126 18 6 0.000000354 -0.000000789 -0.000000503 19 6 -0.000000217 -0.000000106 -0.000000413 20 6 -0.000000058 0.000001244 -0.000000050 21 6 -0.000000138 -0.000000406 0.000001950 22 6 -0.000000008 -0.000001480 -0.000001129 23 6 -0.000000014 0.000000793 -0.000000232 24 6 -0.000000003 -0.000000366 -0.000000572 25 6 -0.000000390 0.000000093 0.000002519 26 6 -0.000000276 -0.000000795 -0.000000797 27 6 -0.000000027 0.000000366 0.000000326 28 6 0.000000027 -0.000000415 -0.000000438 29 6 -0.000000167 0.000000931 0.000000005 30 6 -0.000000258 0.000000308 0.000000149 31 6 0.000000521 0.000001042 -0.000000005 32 1 0.000000088 -0.000000839 -0.000001221 33 1 0.000000103 -0.000000659 0.000000770 34 1 0.000000050 -0.000001264 0.000000457 35 1 -0.000000068 0.000001122 -0.000001398 36 1 -0.000000118 0.000000850 -0.000001715 37 1 0.000000042 0.000000332 -0.000002310 38 1 -0.000000031 0.000000924 0.000000891 39 1 -0.000000254 0.000001516 0.000000091 40 1 0.000000050 -0.000000644 -0.000000529 41 1 -0.000000084 0.000001976 0.000000111 42 1 0.000000208 -0.000001542 0.000001661 43 1 0.000000092 -0.000002221 -0.000000950 44 1 -0.000000094 0.000000683 0.000003121 45 1 0.000000112 -0.000001508 -0.000000852 46 1 -0.000000113 0.000000893 -0.000000062 47 1 0.000000097 -0.000000798 -0.000000518 48 1 -0.000000042 0.000001570 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000183 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= 4.09D-12 DEPred=-2.67D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00068 0.00205 0.00319 0.00543 0.00758 Eigenvalues --- 0.00894 0.01109 0.01217 0.01499 0.01533 Eigenvalues --- 0.01833 0.01947 0.02057 0.02101 0.02111 Eigenvalues --- 0.02151 0.02162 0.02182 0.02200 0.02210 Eigenvalues --- 0.02214 0.02219 0.02241 0.02244 0.02270 Eigenvalues --- 0.02276 0.02286 0.02329 0.02448 0.02490 Eigenvalues --- 0.02522 0.02785 0.02941 0.02958 0.03883 Eigenvalues --- 0.04840 0.05107 0.05230 0.05570 0.05634 Eigenvalues --- 0.05695 0.05914 0.06281 0.06393 0.07027 Eigenvalues --- 0.08107 0.08143 0.08350 0.09326 0.12498 Eigenvalues --- 0.14622 0.15106 0.15653 0.15936 0.15958 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16030 0.16079 0.16119 0.16401 0.17074 Eigenvalues --- 0.17608 0.19181 0.21484 0.21973 0.22264 Eigenvalues --- 0.22770 0.23018 0.23383 0.23917 0.24140 Eigenvalues --- 0.24379 0.24740 0.24926 0.24972 0.25234 Eigenvalues --- 0.25473 0.25754 0.26186 0.26788 0.27469 Eigenvalues --- 0.28780 0.29345 0.29602 0.31181 0.31372 Eigenvalues --- 0.32056 0.32786 0.33328 0.34274 0.34516 Eigenvalues --- 0.34566 0.34711 0.34857 0.34979 0.35133 Eigenvalues --- 0.35492 0.35503 0.35515 0.35595 0.35659 Eigenvalues --- 0.35729 0.35794 0.35984 0.36087 0.36318 Eigenvalues --- 0.36828 0.40195 0.40874 0.42130 0.42560 Eigenvalues --- 0.43360 0.43515 0.45044 0.45979 0.46327 Eigenvalues --- 0.46735 0.46846 0.47337 0.47724 0.47862 Eigenvalues --- 0.48271 0.49530 0.49986 0.50712 0.52464 Eigenvalues --- 0.52860 0.53662 0.54616 0.56477 0.61003 Eigenvalues --- 0.64481 0.65245 1.28116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.10909704D-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: 0.40046 0.59954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 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-3.14155 D116 0.00159 -0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.900086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717584 2.594869 2 9 0 -3.548884 -0.960052 1.777148 3 9 0 -6.994219 -0.946776 -1.385124 4 8 0 -0.814732 0.224318 -1.276509 5 7 0 -2.100894 2.015149 0.698645 6 7 0 1.550643 -1.061469 0.252431 7 7 0 -1.835315 2.723422 -0.423133 8 7 0 -3.641100 3.568945 0.632048 9 7 0 8.615207 1.016024 -1.665435 10 6 0 -1.510279 -0.227871 -0.142810 11 6 0 -0.881167 -1.590436 0.278639 12 6 0 -1.349929 0.812076 0.993758 13 6 0 -2.997594 -0.431983 -0.467433 14 6 0 -0.814174 -2.562928 -0.903285 15 6 0 0.483996 -1.421569 0.894142 16 6 0 -3.942758 -0.784150 0.493866 17 6 0 -3.470354 -0.264289 -1.768848 18 6 0 2.651108 -0.991322 1.079927 19 6 0 -5.287148 -0.962661 0.219554 20 6 0 -4.810683 -0.434009 -2.097299 21 6 0 -3.184557 2.525720 1.303052 22 6 0 2.406353 -1.310030 2.386948 23 6 0 -5.698079 -0.780116 -1.091663 24 6 0 3.944753 -0.575510 0.504435 25 6 0 -2.785561 3.642716 -0.415873 26 6 0 5.143236 -0.716556 1.213977 27 6 0 3.977271 -0.024050 -0.781753 28 6 0 6.345937 -0.307050 0.661182 29 6 0 5.175256 0.386866 -1.344805 30 6 0 6.365637 0.248595 -0.623062 31 6 0 7.609866 0.672965 -1.200403 32 1 0 -1.538170 -2.008877 1.046695 33 1 0 -0.293300 1.071683 1.084129 34 1 0 -1.708875 0.423952 1.946039 35 1 0 -0.148191 -2.172065 -1.673114 36 1 0 -1.807150 -2.710112 -1.334749 37 1 0 -0.434979 -3.531414 -0.568727 38 1 0 -0.996054 1.174835 -1.371532 39 1 0 -2.754132 -0.000367 -2.537219 40 1 0 -5.985246 -1.232235 1.001567 41 1 0 -5.166321 -0.301481 -3.111709 42 1 0 -3.592545 2.113111 2.214404 43 1 0 3.089859 -1.315467 3.222839 44 1 0 -2.856065 4.391349 -1.191443 45 1 0 5.145773 -1.161752 2.202961 46 1 0 3.049069 0.078189 -1.331568 47 1 0 7.270712 -0.420704 1.215314 48 1 0 5.193835 0.815787 -2.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605624 4.266514 6.290415 0.000000 5 N 5.066101 3.480182 6.087670 2.960156 0.000000 6 N 2.560481 5.323553 8.701115 3.096110 4.795665 7 N 5.960094 4.620123 6.403911 2.831142 1.352985 8 N 7.148104 4.672427 5.975293 4.776764 2.188824 9 N 9.352004 12.795364 15.734844 9.471103 11.019163 10 C 3.850972 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124040 6.368031 2.390864 3.829410 12 C 3.657722 2.930791 6.372649 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855217 14 C 3.924687 4.151213 6.406019 2.812123 5.018029 15 C 1.746906 4.154132 7.832253 3.017840 4.304754 16 C 5.227045 1.353844 3.587264 3.733066 3.357152 17 C 6.243279 3.614463 3.609800 2.744716 3.627641 18 C 2.535912 6.239150 9.955441 4.363784 5.636113 19 C 6.532829 2.334024 2.342933 4.863088 4.387379 20 C 7.389344 4.108552 2.353285 4.132157 4.599852 21 C 5.930204 3.536680 5.813609 4.191259 1.341758 22 C 1.716892 5.996598 10.135642 5.113758 5.849996 23 C 7.487791 3.589080 1.339356 4.989001 4.894736 24 C 3.983820 7.610667 11.107177 5.144334 6.580203 25 C 7.092849 5.155335 6.302039 4.038602 2.088036 26 C 4.711249 8.713748 12.414756 6.525729 7.759201 27 C 4.967387 8.004191 11.026744 4.823874 6.579818 28 C 6.084897 9.978941 13.511343 7.437216 8.760307 29 C 6.286411 9.363300 12.242400 5.992582 7.731064 30 C 6.763059 10.272271 13.434858 7.210082 8.749273 31 C 8.194839 11.664058 14.694795 8.436879 9.985324 32 H 2.779297 2.382554 6.067147 3.302696 4.078061 33 H 3.339768 3.899621 7.421166 2.561743 2.075120 34 H 3.325782 2.308597 6.396124 3.350247 2.059509 35 H 4.385403 4.993795 6.960774 2.518775 5.193366 36 H 4.793113 3.972436 5.478830 3.098252 5.152578 37 H 3.834861 4.670271 7.097217 3.840663 5.928395 38 H 5.210809 4.581361 6.362343 0.972311 2.492475 39 H 6.448018 4.490700 4.494592 2.324036 3.867795 40 H 6.939635 2.571278 2.606877 5.834842 5.072026 41 H 8.342154 5.191410 2.595902 4.751921 5.411323 42 H 5.804318 3.104421 5.821589 4.844611 2.128884 43 H 2.454333 6.803620 11.093146 6.153121 6.663969 44 H 8.041771 6.158736 6.757027 4.640951 3.128744 45 H 4.446546 8.707413 12.660963 7.039568 8.054182 46 H 4.890841 7.367159 10.095596 3.866955 5.864785 47 H 6.788565 10.847590 14.509559 8.485260 9.696769 48 H 7.106884 9.825584 12.351828 6.130608 7.992917 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609353 10.661704 12.728428 0.000000 10 C 3.196927 2.982342 4.422286 10.314607 0.000000 11 C 2.488813 4.473506 5.861854 10.037637 1.558840 12 C 3.531721 2.428256 3.602864 10.315854 1.548867 13 C 4.647678 3.362951 4.198855 11.763888 1.535951 14 C 3.030250 5.405439 6.924494 10.114494 2.552523 15 C 1.295839 4.929033 6.479995 8.866221 2.545057 16 C 5.505692 4.193479 4.365721 12.868787 2.575219 17 C 5.470966 3.662065 4.526272 12.153628 2.547002 18 C 1.378657 6.015522 7.783862 6.865633 4.403985 19 C 6.838583 5.090718 4.838913 14.168410 3.864707 20 C 6.810390 4.650271 4.984064 13.510870 3.841248 21 C 6.032731 2.199831 1.321740 12.260731 3.532137 22 C 2.313047 6.492845 7.965912 7.770598 4.786518 23 C 7.377649 5.257628 5.110447 14.436948 4.329314 24 C 2.455896 6.719562 8.645111 5.390218 5.504285 25 C 6.432624 1.322165 1.354816 11.765986 4.084404 26 C 3.735005 7.950708 9.791257 4.831918 6.808006 27 C 2.834484 6.439206 8.540961 4.834573 5.528381 28 C 4.871455 8.791609 10.712847 3.509025 7.897646 29 C 4.217423 7.446951 9.579233 3.511681 6.820489 30 C 5.066254 8.568569 10.617666 2.595390 7.904918 31 C 6.467857 9.696390 11.761327 1.159592 9.225349 32 H 3.327041 4.964207 5.975479 10.936029 2.141888 33 H 2.939759 2.716227 4.201007 9.323341 2.162234 34 H 3.962227 3.304016 3.918041 10.953536 2.197181 35 H 2.797710 5.326785 7.104462 9.325294 2.824359 36 H 4.063488 5.509549 6.830682 11.073345 2.769543 37 H 3.273778 6.411328 7.882650 10.187631 3.500153 38 H 3.758187 2.000486 4.091743 9.617064 1.934365 39 H 5.238241 3.568278 4.854992 11.447921 2.707789 40 H 7.574957 5.907531 5.355641 15.011355 4.726909 41 H 7.550670 5.241573 5.596625 13.919700 4.710246 42 H 6.354501 3.227528 2.150735 12.856359 3.920777 43 H 3.355149 7.339147 8.710654 7.736960 5.802735 44 H 7.158007 2.101002 2.148895 11.966936 4.924222 45 H 4.091404 8.409907 10.102296 5.634197 7.118834 46 H 2.460316 5.628474 7.797405 5.654458 4.721702 47 H 5.835831 9.771887 11.632934 3.488634 8.887491 48 H 4.849659 7.531504 9.719609 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860585 4.490287 17 C 3.557353 3.645100 1.394742 3.617766 4.905884 18 C 3.671235 4.389529 5.883453 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828530 20 C 4.735347 4.804600 2.437983 4.682954 6.160976 21 C 4.826776 2.529446 3.452185 6.031664 5.404311 22 C 3.915531 4.533648 6.174228 4.771496 2.436466 23 C 5.073163 5.078431 2.793470 5.202541 6.524793 24 C 4.936655 5.495315 7.011512 5.345922 3.583926 25 C 5.612036 3.472841 4.080538 6.529468 6.168722 26 C 6.158892 6.674309 8.317526 6.586549 4.723120 27 C 5.213676 5.677200 6.993851 5.423893 4.118817 28 C 7.350133 7.783920 9.412277 7.668359 5.971497 29 C 6.574614 6.944618 8.260495 6.691001 5.503748 30 C 7.530689 7.903264 9.389223 7.715755 6.299608 31 C 8.911127 9.225596 10.690012 9.029049 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175106 2.618509 34 H 2.742823 1.089183 2.866752 4.223812 3.053051 35 H 2.164460 4.178693 3.549739 1.090386 2.748400 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222264 2.418971 2.721291 3.771366 3.750351 39 H 3.737027 3.885826 2.128281 3.605537 4.927425 40 H 5.167451 5.066106 3.424094 5.669143 6.472903 41 H 5.614126 5.714868 3.422368 5.378891 7.016233 42 H 4.981467 2.865658 3.744826 6.269344 5.554750 43 H 4.951057 5.404346 7.173265 5.815714 3.496371 44 H 6.468625 4.455867 4.879422 7.253573 7.021089 45 H 6.341197 6.895818 8.601046 6.865349 4.848987 46 H 4.563313 5.029604 6.129367 4.699315 3.712500 47 H 8.288472 8.711159 10.405281 8.628034 6.867635 48 H 7.039488 7.344168 8.494944 7.041086 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490686 4.159615 6.817210 4.214696 4.792355 22 C 6.646166 7.273232 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761990 1.475671 9.244405 9.134917 25 C 4.665177 4.190964 7.298568 5.279319 4.852629 26 C 9.114736 9.126649 2.510810 10.480570 10.494041 27 C 8.058028 7.516594 2.481969 9.365525 8.895329 28 C 10.301110 10.112688 3.780917 11.659911 11.493282 29 C 9.374976 8.680460 3.761655 10.664442 10.047839 30 C 10.420034 9.915776 4.270280 11.745831 11.293780 31 C 11.766769 11.134310 5.706052 13.077634 12.501994 32 H 2.754564 3.834606 4.311216 3.979141 4.803567 33 H 4.136552 4.474144 3.595212 5.461187 5.726722 34 H 2.925500 4.168557 4.665041 4.208026 5.167774 35 H 4.584850 3.832172 4.099934 5.608362 4.993957 36 H 3.407929 2.989438 5.353594 4.192830 3.844911 37 H 4.580511 4.618214 4.323663 5.546478 5.574697 38 H 4.000049 2.889827 4.899354 5.051132 4.203155 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387775 4.640394 7.064542 4.038747 5.153879 43 H 7.562228 8.310133 2.211255 8.906090 9.565532 44 H 5.550401 4.731355 8.028774 6.047024 5.284429 45 H 9.255538 9.529866 2.741095 10.621646 10.869815 46 H 7.277464 6.543041 2.667870 8.542942 7.913558 47 H 11.242531 11.149000 4.656681 12.608930 12.527318 48 H 9.698949 8.749931 4.629152 10.934657 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793850 8.835347 0.000000 24 C 7.815527 2.539695 9.776174 0.000000 25 C 2.088440 7.703341 5.338623 7.996094 0.000000 26 C 8.937137 3.036215 11.083958 1.399895 9.193774 27 C 7.882862 3.763269 9.709792 1.399801 7.701619 28 C 9.963278 4.416397 12.180089 2.421224 10.007245 29 C 9.026202 4.946945 10.938708 2.420743 8.650901 30 C 10.005070 5.212044 12.116562 2.794831 9.762552 31 C 11.234748 6.624040 13.387481 4.230629 10.839733 32 H 4.831033 4.224208 4.836038 5.693069 5.969556 33 H 3.243689 3.828579 6.113498 4.583708 3.882213 34 H 2.647356 4.487338 5.156661 5.919515 4.135012 35 H 6.336108 4.873695 5.751249 4.903355 6.507539 36 H 6.022389 5.793519 4.350092 6.404960 6.493077 37 H 6.910326 4.663017 5.961822 5.391762 7.550944 38 H 3.710503 5.645980 5.099921 5.567272 3.194692 39 H 4.616715 7.252119 3.371122 7.379532 4.215822 40 H 4.696485 8.505543 2.160668 9.964100 6.001022 41 H 5.604514 9.412640 2.142998 9.806287 5.337813 42 H 1.080399 6.909012 4.871767 8.183125 3.147900 43 H 7.603196 1.079780 9.804559 2.944164 8.505549 44 H 3.132249 8.544217 5.901783 8.590506 1.080246 45 H 9.154325 2.749592 11.339722 2.161278 9.635728 46 H 7.196508 4.020895 8.792430 2.144873 6.898352 47 H 10.862862 5.081892 13.177286 3.404603 10.968171 48 H 9.294909 5.885238 11.078798 3.404178 8.681342 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074899 7.518574 8.387756 33 H 5.724560 4.787475 6.794061 6.022774 6.923397 34 H 6.984848 6.322485 8.189336 7.630353 8.475186 35 H 6.201049 4.735814 7.148491 5.915657 7.027956 36 H 7.666690 6.401583 8.731053 7.638414 8.720946 37 H 6.497534 5.640473 7.608550 6.886941 7.780733 38 H 6.924817 5.149672 7.760975 6.221468 7.457387 39 H 8.772275 6.956580 9.650652 8.027888 9.321811 40 H 11.142448 10.192726 12.370525 11.518843 12.544982 41 H 11.187977 9.439859 12.114736 10.513990 11.810251 42 H 9.236977 8.417038 10.346164 9.618848 10.521076 43 H 2.934379 4.300235 4.263923 5.301905 5.288476 44 H 9.791095 8.146046 10.496857 8.975606 10.125476 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236389 3.322793 0.000000 34 H 9.838752 2.599350 1.779409 0.000000 35 H 8.276781 3.058763 4.259735 4.719460 0.000000 36 H 10.007170 2.497069 4.737582 4.538235 1.776550 37 H 9.099195 2.478858 4.892904 4.857137 1.774753 38 H 8.622239 4.034567 2.556320 3.475372 3.465770 39 H 10.471528 4.284520 4.507675 4.623008 3.500554 40 H 13.903435 4.514608 6.141099 4.682128 6.489098 41 H 12.955061 5.776764 6.575482 6.169360 5.545293 42 H 11.799532 4.751294 3.639658 2.544306 6.733432 43 H 6.629435 5.160918 4.660293 5.261525 5.932038 44 H 11.106852 6.907170 4.771391 5.186528 7.116389 45 H 4.584848 6.835910 5.985276 7.040360 6.638580 46 H 4.601286 5.572678 4.241940 5.787944 3.924636 47 H 2.673354 8.952494 7.710948 9.048779 8.151712 48 H 2.675252 8.048003 6.473086 8.134718 6.157080 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807087 0.000000 39 H 3.112142 4.660657 2.414697 0.000000 40 H 5.009887 6.209469 6.026410 4.947787 0.000000 41 H 4.499235 6.267761 4.753826 2.497873 4.296042 42 H 6.248808 7.041073 4.525601 5.267603 4.288045 43 H 6.833545 5.631241 6.633591 8.310233 9.343366 44 H 7.179937 8.307804 3.719951 4.594417 6.798953 45 H 7.953361 6.666509 7.480553 9.285829 11.195887 46 H 5.599776 5.074421 4.191330 5.927639 9.422291 47 H 9.703185 8.499236 8.807777 10.712408 13.282496 48 H 7.902967 7.329405 6.275520 7.992187 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055948 0.000000 43 H 10.455581 7.578035 0.000000 44 H 5.572016 4.163240 9.349205 0.000000 45 H 11.632930 9.331830 2.300122 10.314471 0.000000 46 H 8.414611 7.799094 4.763042 7.313931 4.292612 47 H 13.168794 11.199499 4.723378 11.467342 2.457635 48 H 10.448741 9.981426 6.318028 8.882871 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523591301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101849324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3178 636. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2608 2154. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000159 -0.000001831 -0.000001142 2 9 0.000000079 -0.000001213 -0.000000444 3 9 -0.000000128 0.000000870 -0.000000306 4 8 -0.000000055 0.000000870 0.000000257 5 7 -0.000000051 -0.000000537 0.000001454 6 7 -0.000000063 -0.000000218 -0.000000684 7 7 0.000000020 0.000000389 0.000002202 8 7 -0.000000001 -0.000000423 0.000002542 9 7 -0.000000153 0.000001068 0.000000413 10 6 -0.000000075 0.000000082 0.000000030 11 6 0.000000074 -0.000000201 -0.000000987 12 6 0.000000029 -0.000000679 0.000000686 13 6 -0.000000040 0.000000287 -0.000000083 14 6 -0.000000055 0.000000648 -0.000001542 15 6 0.000000059 -0.000000474 -0.000000892 16 6 0.000000091 -0.000000326 -0.000000372 17 6 0.000000034 0.000001160 0.000000144 18 6 0.000000056 -0.000000747 -0.000000709 19 6 -0.000000025 -0.000000177 -0.000000382 20 6 -0.000000123 0.000001346 -0.000000059 21 6 0.000000192 -0.000000984 0.000001894 22 6 0.000000064 -0.000001554 -0.000000904 23 6 0.000000038 0.000000706 -0.000000138 24 6 0.000000012 -0.000000336 -0.000000518 25 6 -0.000000067 0.000000201 0.000002425 26 6 0.000000031 -0.000000792 -0.000000646 27 6 -0.000000045 0.000000486 -0.000000037 28 6 0.000000031 -0.000000404 -0.000000439 29 6 -0.000000060 0.000000886 0.000000088 30 6 -0.000000110 0.000000358 0.000000050 31 6 0.000000170 0.000000901 0.000000134 32 1 0.000000056 -0.000000749 -0.000001212 33 1 0.000000014 -0.000000735 0.000000777 34 1 0.000000088 -0.000001283 0.000000374 35 1 -0.000000068 0.000001095 -0.000001385 36 1 -0.000000070 0.000000863 -0.000001687 37 1 -0.000000000 0.000000343 -0.000002287 38 1 -0.000000008 0.000000887 0.000000878 39 1 -0.000000149 0.000001657 0.000000154 40 1 0.000000056 -0.000000702 -0.000000523 41 1 -0.000000125 0.000002051 0.000000068 42 1 0.000000062 -0.000001529 0.000001626 43 1 0.000000136 -0.000002187 -0.000000914 44 1 -0.000000080 0.000000791 0.000003105 45 1 0.000000097 -0.000001469 -0.000000881 46 1 -0.000000066 0.000000867 -0.000000021 47 1 0.000000051 -0.000000800 -0.000000510 48 1 -0.000000083 0.000001537 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000047 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 41 DE= -3.27D-11 DEPred=-5.90D-11 R= 5.55D-01 Trust test= 5.55D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00106 0.00286 0.00306 0.00480 0.00588 Eigenvalues --- 0.00823 0.01049 0.01228 0.01484 0.01517 Eigenvalues --- 0.01798 0.01846 0.01985 0.02090 0.02105 Eigenvalues --- 0.02152 0.02161 0.02168 0.02196 0.02208 Eigenvalues --- 0.02215 0.02216 0.02233 0.02241 0.02265 Eigenvalues --- 0.02274 0.02286 0.02290 0.02341 0.02481 Eigenvalues --- 0.02520 0.02601 0.02910 0.02932 0.03875 Eigenvalues --- 0.04844 0.05035 0.05142 0.05558 0.05634 Eigenvalues --- 0.05695 0.05802 0.06239 0.06394 0.06834 Eigenvalues --- 0.08132 0.08223 0.08285 0.09431 0.12382 Eigenvalues --- 0.13423 0.14962 0.15776 0.15935 0.15960 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16066 0.16121 0.16356 0.17079 Eigenvalues --- 0.17642 0.19377 0.20163 0.21595 0.22095 Eigenvalues --- 0.22630 0.22838 0.23391 0.23988 0.24030 Eigenvalues --- 0.24327 0.24664 0.24840 0.24974 0.25174 Eigenvalues --- 0.25205 0.25719 0.25930 0.26757 0.27287 Eigenvalues --- 0.28340 0.29256 0.29656 0.30942 0.31426 Eigenvalues --- 0.32021 0.32778 0.33228 0.34287 0.34516 Eigenvalues --- 0.34579 0.34673 0.34827 0.34956 0.35056 Eigenvalues --- 0.35453 0.35488 0.35505 0.35605 0.35638 Eigenvalues --- 0.35749 0.35753 0.35991 0.36062 0.36327 Eigenvalues --- 0.37065 0.40176 0.40746 0.42056 0.42530 Eigenvalues --- 0.42794 0.43566 0.44800 0.45823 0.46330 Eigenvalues --- 0.46782 0.47094 0.47332 0.47756 0.47926 Eigenvalues --- 0.48099 0.49167 0.50072 0.50684 0.52105 Eigenvalues --- 0.52893 0.53562 0.54914 0.56787 0.61132 Eigenvalues --- 0.64128 0.65352 1.28145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.01753771D-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: 0.88957 0.11043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 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D79 0.00309 -0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 -0.00000 -0.00001 -0.00001 -3.12285 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93287 -0.00000 -0.00000 -0.00006 -0.00006 -2.93293 D90 0.21055 -0.00000 -0.00000 -0.00006 -0.00006 0.21049 D91 0.22430 -0.00000 -0.00000 -0.00006 -0.00006 0.22424 D92 -2.91546 -0.00000 -0.00000 -0.00006 -0.00006 -2.91552 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00001 -0.00001 0.02608 D103 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00001 -0.00001 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 -0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.503447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717612 2.594859 2 9 0 -3.548881 -0.960043 1.777147 3 9 0 -6.994216 -0.946778 -1.385127 4 8 0 -0.814732 0.224334 -1.276507 5 7 0 -2.100896 2.015152 0.698658 6 7 0 1.550643 -1.061461 0.252430 7 7 0 -1.835322 2.723433 -0.423115 8 7 0 -3.641117 3.568933 0.632065 9 7 0 8.615209 1.016010 -1.665443 10 6 0 -1.510278 -0.227862 -0.142811 11 6 0 -0.881166 -1.590429 0.278631 12 6 0 -1.349925 0.812079 0.993763 13 6 0 -2.997592 -0.431973 -0.467433 14 6 0 -0.814174 -2.562913 -0.903299 15 6 0 0.483996 -1.421569 0.894135 16 6 0 -3.942756 -0.784141 0.493864 17 6 0 -3.470352 -0.264283 -1.768849 18 6 0 2.651110 -0.991327 1.079926 19 6 0 -5.287145 -0.962657 0.219552 20 6 0 -4.810681 -0.434006 -2.097301 21 6 0 -3.184565 2.525709 1.303066 22 6 0 2.406353 -1.310054 2.386942 23 6 0 -5.698076 -0.780114 -1.091664 24 6 0 3.944754 -0.575513 0.504436 25 6 0 -2.785577 3.642717 -0.415854 26 6 0 5.143231 -0.716504 1.214001 27 6 0 3.977280 -0.024106 -0.781773 28 6 0 6.345932 -0.307001 0.661204 29 6 0 5.175265 0.386807 -1.344829 30 6 0 6.365640 0.248588 -0.623064 31 6 0 7.609869 0.672955 -1.200408 32 1 0 -1.538171 -2.008874 1.046683 33 1 0 -0.293297 1.071689 1.084128 34 1 0 -1.708865 0.423951 1.946044 35 1 0 -0.148197 -2.172043 -1.673129 36 1 0 -1.807152 -2.710100 -1.334759 37 1 0 -0.434972 -3.531400 -0.568749 38 1 0 -0.996053 1.174851 -1.371525 39 1 0 -2.754131 -0.000360 -2.537221 40 1 0 -5.985243 -1.232231 1.001565 41 1 0 -5.166318 -0.301481 -3.111710 42 1 0 -3.592550 2.113090 2.214415 43 1 0 3.089858 -1.315511 3.222834 44 1 0 -2.856087 4.391352 -1.191421 45 1 0 5.145764 -1.161653 2.203006 46 1 0 3.049084 0.078093 -1.331606 47 1 0 7.270702 -0.420612 1.215353 48 1 0 5.193849 0.815685 -2.340342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605633 4.266513 6.290415 0.000000 5 N 5.066115 3.480170 6.087673 2.960156 0.000000 6 N 2.560481 5.323551 8.701112 3.096113 4.795665 7 N 5.960112 4.620112 6.403913 2.831144 1.352985 8 N 7.148119 4.672402 5.975281 4.776761 2.188824 9 N 9.352008 12.795363 15.734843 9.471104 11.019173 10 C 3.850979 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368026 2.390864 3.829409 12 C 3.657735 2.930788 6.372653 2.405411 1.448595 13 C 5.008646 2.370847 4.132818 2.418723 2.855215 14 C 3.924681 4.151217 6.406010 2.812122 5.018027 15 C 1.746907 4.154132 7.832248 3.017843 4.304756 16 C 5.227047 1.353844 3.587265 3.733065 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239149 9.955440 4.363790 5.636119 19 C 6.532828 2.334025 2.342934 4.863088 4.387376 20 C 7.389342 4.108552 2.353285 4.132157 4.599858 21 C 5.930217 3.536658 5.813604 4.191257 1.341758 22 C 1.716892 5.996597 10.135639 5.113766 5.850008 23 C 7.487789 3.589080 1.339356 4.989001 4.894739 24 C 3.983821 7.610666 11.107176 5.144339 6.580209 25 C 7.092867 5.155317 6.302031 4.038601 2.088036 26 C 4.711250 8.713740 12.414754 6.525728 7.759182 27 C 4.967390 8.004196 11.026744 4.823884 6.579854 28 C 6.084899 9.978934 13.511341 7.437214 8.760291 29 C 6.286414 9.363304 12.242399 5.992589 7.731097 30 C 6.763062 10.272270 13.434857 7.210084 8.749282 31 C 8.194842 11.664057 14.694793 8.436880 9.985334 32 H 2.779297 2.382557 6.067139 3.302695 4.078059 33 H 3.339791 3.899621 7.421169 2.561739 2.075120 34 H 3.325789 2.308598 6.396134 3.350247 2.059509 35 H 4.385403 4.993796 6.960761 2.518769 5.193361 36 H 4.793106 3.972440 5.478821 3.098256 5.152579 37 H 3.834849 4.670282 7.097212 3.840661 5.928394 38 H 5.210820 4.581358 6.362347 0.972311 2.492477 39 H 6.448020 4.490701 4.494591 2.324038 3.867805 40 H 6.939633 2.571278 2.606878 5.834842 5.072021 41 H 8.342151 5.191410 2.595902 4.751921 5.411331 42 H 5.804325 3.104394 5.821583 4.844606 2.128882 43 H 2.454331 6.803619 11.093143 6.153131 6.663986 44 H 8.041789 6.158717 6.757016 4.640950 3.128745 45 H 4.446548 8.707403 12.660963 7.039566 8.054144 46 H 4.890844 7.367171 10.095597 3.866974 5.864849 47 H 6.788566 10.847579 14.509556 8.485255 9.696740 48 H 7.106887 9.825592 12.351827 6.130618 7.992969 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.966997 2.255919 0.000000 9 N 7.609351 10.661720 12.728452 0.000000 10 C 3.196926 2.982342 4.422280 10.314607 0.000000 11 C 2.488813 4.473507 5.861847 10.037634 1.558840 12 C 3.531717 2.428256 3.602863 10.315856 1.548867 13 C 4.647677 3.362949 4.198841 11.763887 1.535951 14 C 3.030252 5.405439 6.924484 10.114486 2.552522 15 C 1.295839 4.929039 6.479995 8.866220 2.545058 16 C 5.505691 4.193472 4.365700 12.868786 2.575219 17 C 5.470964 3.662071 4.526266 12.153627 2.547002 18 C 1.378657 6.015533 7.783872 6.865634 4.403988 19 C 6.838581 5.090714 4.838892 14.168409 3.864707 20 C 6.810387 4.650277 4.984058 13.510869 3.841248 21 C 6.032729 2.199830 1.321740 12.260746 3.532131 22 C 2.313046 6.492862 7.965928 7.770604 4.786522 23 C 7.377647 5.257629 5.110433 14.436946 4.329314 24 C 2.455895 6.719574 8.645123 5.390220 5.504286 25 C 6.432628 1.322165 1.354817 11.766010 4.084399 26 C 3.735011 7.950693 9.791240 4.831918 6.808002 27 C 2.834475 6.439251 8.541010 4.834573 5.528389 28 C 4.871458 8.791598 10.712836 3.509026 7.897641 29 C 4.217417 7.446993 9.579281 3.511681 6.820495 30 C 5.066252 8.568583 10.617684 2.595391 7.904918 31 C 6.467856 9.696405 11.761349 1.159592 9.225349 32 H 3.327041 4.964206 5.975468 10.936027 2.141887 33 H 2.939757 2.716225 4.201010 9.323343 2.162234 34 H 3.962218 3.304016 3.918041 10.953533 2.197182 35 H 2.797718 5.326782 7.104450 9.325290 2.824354 36 H 4.063491 5.509552 6.830672 11.073340 2.769545 37 H 3.273775 6.411328 7.882642 10.187613 3.500153 38 H 3.758188 2.000490 4.091744 9.617067 1.934365 39 H 5.238240 3.568291 4.854994 11.447921 2.707790 40 H 7.574955 5.907524 5.355617 15.011353 4.726909 41 H 7.550667 5.241582 5.596624 13.919697 4.710246 42 H 6.354494 3.227527 2.150736 12.856371 3.920768 43 H 3.355150 7.339170 8.710678 7.736973 5.802741 44 H 7.158013 2.101002 2.148895 11.966966 4.924218 45 H 4.091416 8.409873 10.102256 5.634196 7.118828 46 H 2.460300 5.628552 7.797484 5.654458 4.721718 47 H 5.835836 9.771861 11.632905 3.488634 8.887483 48 H 4.849649 7.531567 9.719681 3.493040 7.131862 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529341 0.000000 14 C 1.532048 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867121 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860585 4.490286 17 C 3.557347 3.645105 1.394742 3.617756 4.905881 18 C 3.671236 4.389531 5.883454 4.290834 2.217207 19 C 4.450870 4.387572 2.448597 4.881505 5.828528 20 C 4.735340 4.804605 2.437983 4.682943 6.160972 21 C 4.826770 2.529446 3.452175 6.031656 5.404310 22 C 3.915530 4.533655 6.174229 4.771492 2.436466 23 C 5.073159 5.078435 2.793471 5.202534 6.524790 24 C 4.936654 5.495315 7.011512 5.345921 3.583926 25 C 5.612032 3.472841 4.080528 6.529462 6.168725 26 C 6.158898 6.674290 8.317522 6.586566 4.723124 27 C 5.213667 5.677223 6.993855 5.423868 4.118811 28 C 7.350136 7.783904 9.412273 7.668372 5.971500 29 C 6.574606 6.944637 8.260498 6.690977 5.503743 30 C 7.530686 7.903265 9.389222 7.715750 6.299607 31 C 8.911125 9.225598 10.690012 9.029043 7.717008 32 H 1.093918 2.827723 2.628511 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175107 2.618514 34 H 2.742823 1.089183 2.866756 4.223811 3.053046 35 H 2.164459 4.178690 3.549732 1.090386 2.748404 36 H 2.171207 4.246978 2.712797 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726889 38 H 3.222264 2.418970 2.721292 3.771365 3.750354 39 H 3.737022 3.885833 2.128282 3.605525 4.927424 40 H 5.167450 5.066106 3.424095 5.669142 6.472900 41 H 5.614118 5.714874 3.422368 5.378877 7.016227 42 H 4.981457 2.865656 3.744813 6.269331 5.554744 43 H 4.951055 5.404358 7.173267 5.815707 3.496370 44 H 6.468622 4.455866 4.879411 7.253567 7.021093 45 H 6.341211 6.895787 8.601042 6.865386 4.848998 46 H 4.563298 5.029648 6.129376 4.699268 3.712490 47 H 8.288478 8.711133 10.405275 8.628056 6.867639 48 H 7.039475 7.344199 8.494948 7.041048 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755000 1.390384 8.129188 2.423695 0.000000 21 C 3.490670 4.159614 6.817216 4.214682 4.792355 22 C 6.646166 7.273232 1.367401 8.000512 8.541749 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761990 1.475671 9.244404 9.134916 25 C 4.665161 4.190961 7.298581 5.279304 4.852625 26 C 9.114732 9.126648 2.510811 10.480566 10.494040 27 C 8.058032 7.516597 2.481969 9.365528 8.895329 28 C 10.301105 10.112686 3.780918 11.659907 11.493280 29 C 9.374979 8.680461 3.761655 10.664444 10.047838 30 C 10.420033 9.915775 4.270281 11.745830 11.293779 31 C 11.766768 11.134309 5.706054 13.077633 12.501993 32 H 2.754561 3.834598 4.311216 3.979136 4.803557 33 H 4.136553 4.474145 3.595217 5.461188 5.726724 34 H 2.925505 4.168564 4.665035 4.208033 5.167783 35 H 4.584845 3.832157 4.099941 5.608355 4.993941 36 H 3.407930 2.989430 5.353595 4.192827 3.844901 37 H 4.580516 4.618206 4.323656 5.546481 5.574688 38 H 4.000049 2.889832 4.899360 5.051133 4.203160 39 H 3.348824 1.083062 6.578935 3.865485 2.147318 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.837999 2.163553 8.897071 3.398391 1.083083 42 H 3.387756 4.640390 7.064542 4.038731 5.153875 43 H 7.562228 8.310135 2.211256 8.906088 9.565532 44 H 5.550385 4.731351 8.028790 6.047008 5.284424 45 H 9.255532 9.529867 2.741098 10.621643 10.869816 46 H 7.277473 6.543045 2.667869 8.542948 7.913560 47 H 11.242523 11.148997 4.656682 12.608924 12.527316 48 H 9.698955 8.749932 4.629152 10.934661 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793844 8.835345 0.000000 24 C 7.815534 2.539696 9.776174 0.000000 25 C 2.088441 7.703360 5.338614 7.996109 0.000000 26 C 8.937117 3.036214 11.083956 1.399895 9.193761 27 C 7.882901 3.763274 9.709794 1.399801 7.701670 28 C 9.963263 4.416398 12.180087 2.421225 10.007237 29 C 9.026240 4.946951 10.938709 2.420743 8.650951 30 C 10.005082 5.212049 12.116561 2.794832 9.762572 31 C 11.234762 6.624046 13.387480 4.230630 10.839756 32 H 4.831024 4.224206 4.836030 5.693069 5.969549 33 H 3.243692 3.828595 6.113500 4.583710 3.882215 34 H 2.647357 4.487336 5.156670 5.919507 4.135012 35 H 6.336098 4.873698 5.751237 4.903361 6.507530 36 H 6.022382 5.793515 4.350084 6.404961 6.493072 37 H 6.910320 4.663006 5.961818 5.391753 7.550939 38 H 3.710504 5.645989 5.099925 5.567277 3.194693 39 H 4.616720 7.252122 3.371122 7.379535 4.215826 40 H 4.696469 8.505540 2.160668 9.964098 6.001005 41 H 5.604516 9.412638 2.142998 9.806286 5.337814 42 H 1.080399 6.909018 4.871758 8.183127 3.147900 43 H 7.603214 1.079780 9.804557 2.944169 8.505576 44 H 3.132250 8.544238 5.901772 8.590525 1.080246 45 H 9.154284 2.749587 11.339722 2.161279 9.635693 46 H 7.196575 4.020902 8.792434 2.144872 6.898435 47 H 10.862831 5.081891 13.177282 3.404603 10.968146 48 H 9.294968 5.885246 11.078800 3.404179 8.681417 26 27 28 29 30 26 C 0.000000 27 C 2.412876 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399432 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807302 6.140258 8.074903 7.518567 8.387754 33 H 5.724538 4.787503 6.794043 6.022796 6.923398 34 H 6.984822 6.322499 8.189314 7.630365 8.475181 35 H 6.201074 4.735790 7.148511 5.915636 7.027956 36 H 7.666709 6.401563 8.731067 7.638395 8.720944 37 H 6.497553 5.640431 7.608561 6.886902 7.780719 38 H 6.924808 5.149694 7.760967 6.221486 7.457391 39 H 8.772277 6.956583 9.650653 8.027890 9.321812 40 H 11.142443 10.192729 12.370520 11.518845 12.544981 41 H 11.187977 9.439859 12.114735 10.513988 11.810249 42 H 9.236953 8.417071 10.346146 9.618880 10.521083 43 H 2.934376 4.300247 4.263925 5.301920 5.288486 44 H 9.791085 8.146103 10.496852 8.975663 10.125501 45 H 1.084572 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083656 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084125 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236390 3.322798 0.000000 34 H 9.838748 2.599351 1.779409 0.000000 35 H 8.276779 3.058763 4.259732 4.719457 0.000000 36 H 10.007167 2.497065 4.737584 4.538238 1.776550 37 H 9.099180 2.478862 4.892904 4.857138 1.774752 38 H 8.622242 4.034567 2.556314 3.475373 3.465764 39 H 10.471529 4.284513 4.507678 4.623016 3.500536 40 H 13.903434 4.514604 6.141100 4.682135 6.489093 41 H 12.955059 5.776753 6.575484 6.169369 5.545273 42 H 11.799542 4.751280 3.639661 2.544304 6.733418 43 H 6.629447 5.160915 4.660314 5.261527 5.932040 44 H 11.106880 6.907164 4.771392 5.186529 7.116380 45 H 4.584847 6.835924 5.985240 7.040320 6.638624 46 H 4.601286 5.572665 4.241994 5.787977 3.924583 47 H 2.673355 8.952501 7.710918 9.048746 8.151742 48 H 2.675252 8.047992 6.473122 8.134741 6.157041 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807084 0.000000 39 H 3.112134 4.660646 2.414706 0.000000 40 H 5.009885 6.209474 6.026410 4.947787 0.000000 41 H 4.499222 6.267748 4.753832 2.497871 4.296041 42 H 6.248795 7.041063 4.525600 5.267604 4.288025 43 H 6.833538 5.631225 6.633605 8.310239 9.343363 44 H 7.179933 8.307799 3.719952 4.594421 6.798933 45 H 7.953396 6.666554 7.480537 9.285833 11.195881 46 H 5.599737 5.074351 4.191372 5.927644 9.422297 47 H 9.703208 8.499261 8.807762 10.712408 13.282488 48 H 7.902934 7.329347 6.275547 7.992188 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055948 0.000000 43 H 10.455580 7.578047 0.000000 44 H 5.572016 4.163240 9.349236 0.000000 45 H 11.632934 9.331785 2.300102 10.314438 0.000000 46 H 8.414611 7.799152 4.763058 7.314021 4.292613 47 H 13.168794 11.199465 4.723375 11.467320 2.457633 48 H 10.448738 9.981477 6.318046 8.882955 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523418153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101675939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1296 818. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 -0.000000207 -0.000001498 -0.000001437 2 9 -0.000000022 -0.000001147 -0.000000578 3 9 -0.000000153 0.000000887 -0.000000245 4 8 0.000000101 0.000000769 0.000000064 5 7 -0.000000068 -0.000000300 0.000001683 6 7 0.000000259 -0.000000161 -0.000000540 7 7 0.000000116 0.000000102 0.000001440 8 7 0.000000125 -0.000000591 0.000002525 9 7 -0.000000081 0.000001145 0.000000429 10 6 -0.000000018 0.000000028 0.000000321 11 6 -0.000000105 -0.000000008 -0.000000804 12 6 0.000000150 -0.000000648 0.000000521 13 6 -0.000000137 0.000000305 -0.000000640 14 6 0.000000008 0.000000320 -0.000001914 15 6 -0.000000000 -0.000000901 -0.000000595 16 6 0.000000000 -0.000000493 0.000000265 17 6 -0.000000127 0.000001210 0.000000016 18 6 -0.000000252 -0.000000596 -0.000000853 19 6 0.000000100 -0.000000146 -0.000000290 20 6 -0.000000197 0.000001343 0.000000041 21 6 0.000000025 -0.000001068 0.000001832 22 6 0.000000416 -0.000001763 -0.000000753 23 6 0.000000160 0.000000769 -0.000000527 24 6 0.000000111 -0.000000359 -0.000000431 25 6 -0.000000137 0.000000354 0.000003133 26 6 0.000000298 -0.000000798 -0.000000584 27 6 -0.000000025 0.000000723 -0.000000479 28 6 -0.000000196 -0.000000614 -0.000000106 29 6 -0.000000137 0.000000797 0.000000299 30 6 0.000000079 0.000000576 -0.000000292 31 6 -0.000000189 0.000000721 0.000000191 32 1 0.000000163 -0.000000732 -0.000001198 33 1 0.000000046 -0.000000745 0.000000834 34 1 0.000000010 -0.000001329 0.000000381 35 1 -0.000000049 0.000001100 -0.000001346 36 1 -0.000000001 0.000000891 -0.000001634 37 1 -0.000000072 0.000000396 -0.000002238 38 1 -0.000000158 0.000000966 0.000000911 39 1 0.000000010 0.000001697 0.000000293 40 1 0.000000023 -0.000000723 -0.000000450 41 1 -0.000000140 0.000002032 0.000000073 42 1 -0.000000020 -0.000001302 0.000001617 43 1 0.000000221 -0.000002097 -0.000000984 44 1 -0.000000021 0.000000732 0.000003096 45 1 0.000000060 -0.000001527 -0.000000926 46 1 0.000000047 0.000000889 0.000000032 47 1 0.000000109 -0.000000827 -0.000000482 48 1 -0.000000124 0.000001619 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000087 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 42 DE= 2.82D-11 DEPred=-1.50D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00128 0.00289 0.00347 0.00436 0.00597 Eigenvalues --- 0.00799 0.01045 0.01290 0.01477 0.01524 Eigenvalues --- 0.01802 0.01848 0.01991 0.02091 0.02105 Eigenvalues --- 0.02152 0.02163 0.02175 0.02198 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02243 0.02266 Eigenvalues --- 0.02276 0.02286 0.02289 0.02338 0.02486 Eigenvalues --- 0.02524 0.02588 0.02893 0.02955 0.03866 Eigenvalues --- 0.04887 0.05071 0.05159 0.05555 0.05633 Eigenvalues --- 0.05693 0.05803 0.06360 0.06399 0.06858 Eigenvalues --- 0.08109 0.08228 0.08254 0.09380 0.12390 Eigenvalues --- 0.13875 0.15033 0.15735 0.15941 0.15972 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16026 0.16081 0.16119 0.16374 0.17044 Eigenvalues --- 0.17657 0.19351 0.20255 0.21878 0.22161 Eigenvalues --- 0.22786 0.22816 0.23303 0.23924 0.24096 Eigenvalues --- 0.24384 0.24620 0.24853 0.24962 0.25174 Eigenvalues --- 0.25193 0.25654 0.25928 0.26850 0.27195 Eigenvalues --- 0.28673 0.29296 0.29566 0.31085 0.31319 Eigenvalues --- 0.32067 0.32756 0.32975 0.34225 0.34515 Eigenvalues --- 0.34570 0.34678 0.34839 0.34938 0.35044 Eigenvalues --- 0.35484 0.35496 0.35517 0.35606 0.35633 Eigenvalues --- 0.35738 0.35775 0.35998 0.36078 0.36265 Eigenvalues --- 0.36887 0.39938 0.40722 0.42042 0.42510 Eigenvalues --- 0.43181 0.43590 0.44802 0.45710 0.46089 Eigenvalues --- 0.46733 0.46935 0.47287 0.47753 0.47887 Eigenvalues --- 0.48083 0.48846 0.49971 0.50761 0.52249 Eigenvalues --- 0.52853 0.53576 0.54834 0.56565 0.60980 Eigenvalues --- 0.63840 0.65262 1.28114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.04733461D-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: 0.34675 0.65325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 0.00000 1.89329 A36 1.98574 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-3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.277464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717584 2.594869 2 9 0 -3.548886 -0.960055 1.777146 3 9 0 -6.994214 -0.946781 -1.385135 4 8 0 -0.814730 0.224331 -1.276501 5 7 0 -2.100904 2.015152 0.698655 6 7 0 1.550645 -1.061462 0.252433 7 7 0 -1.835320 2.723432 -0.423117 8 7 0 -3.641125 3.568931 0.632048 9 7 0 8.615213 1.016001 -1.665448 10 6 0 -1.510279 -0.227864 -0.142805 11 6 0 -0.881165 -1.590428 0.278641 12 6 0 -1.349934 0.812080 0.993767 13 6 0 -2.997592 -0.431978 -0.467432 14 6 0 -0.814171 -2.562917 -0.903285 15 6 0 0.483998 -1.421562 0.894143 16 6 0 -3.942758 -0.784150 0.493863 17 6 0 -3.470350 -0.264282 -1.768848 18 6 0 2.651112 -0.991319 1.079927 19 6 0 -5.287146 -0.962666 0.219547 20 6 0 -4.810678 -0.434005 -2.097303 21 6 0 -3.184578 2.525708 1.303053 22 6 0 2.406357 -1.310031 2.386948 23 6 0 -5.698075 -0.780117 -1.091670 24 6 0 3.944757 -0.575510 0.504434 25 6 0 -2.785576 3.642716 -0.415864 26 6 0 5.143238 -0.716541 1.213983 27 6 0 3.977278 -0.024070 -0.781762 28 6 0 6.345940 -0.307041 0.661185 29 6 0 5.175263 0.386840 -1.344817 30 6 0 6.365643 0.248583 -0.623068 31 6 0 7.609872 0.672948 -1.200412 32 1 0 -1.538167 -2.008872 1.046696 33 1 0 -0.293307 1.071692 1.084139 34 1 0 -1.708880 0.423953 1.946046 35 1 0 -0.148191 -2.172052 -1.673114 36 1 0 -1.807148 -2.710103 -1.334748 37 1 0 -0.434974 -3.531404 -0.568730 38 1 0 -0.996051 1.174848 -1.371520 39 1 0 -2.754127 -0.000355 -2.537216 40 1 0 -5.985245 -1.232244 1.001558 41 1 0 -5.166314 -0.301475 -3.111713 42 1 0 -3.592571 2.113092 2.214399 43 1 0 3.089864 -1.315476 3.222838 44 1 0 -2.856080 4.391351 -1.191432 45 1 0 5.145773 -1.161720 2.202974 46 1 0 3.049077 0.078157 -1.331582 47 1 0 7.270714 -0.420682 1.215321 48 1 0 5.193844 0.815745 -2.340319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605624 4.266513 6.290415 0.000000 5 N 5.066106 3.480180 6.087669 2.960155 0.000000 6 N 2.560480 5.323556 8.701114 3.096110 4.795672 7 N 5.960097 4.620124 6.403915 2.831144 1.352985 8 N 7.148111 4.672416 5.975273 4.776758 2.188824 9 N 9.352005 12.795372 15.734844 9.471106 11.019185 10 C 3.850973 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368030 2.390864 3.829409 12 C 3.657727 2.930791 6.372649 2.405412 1.448594 13 C 5.008646 2.370848 4.132818 2.418723 2.855215 14 C 3.924685 4.151209 6.406013 2.812124 5.018028 15 C 1.746906 4.154135 7.832253 3.017839 4.304757 16 C 5.227049 1.353844 3.587265 3.733066 3.357150 17 C 6.243280 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239155 9.955442 4.363785 5.636123 19 C 6.532832 2.334024 2.342933 4.863088 4.387377 20 C 7.389346 4.108552 2.353286 4.132157 4.599850 21 C 5.930212 3.536670 5.813593 4.191255 1.341758 22 C 1.716892 5.996604 10.135645 5.113758 5.850006 23 C 7.487794 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610673 11.107177 5.144336 6.580217 25 C 7.092854 5.155331 6.302031 4.038599 2.088036 26 C 4.711249 8.713752 12.414756 6.525729 7.759207 27 C 4.967389 8.004200 11.026744 4.823879 6.579844 28 C 6.084897 9.978946 13.511343 7.437216 8.760317 29 C 6.286412 9.363309 12.242399 5.992587 7.731092 30 C 6.763060 10.272279 13.434858 7.210084 8.749293 31 C 8.194840 11.664066 14.694794 8.436882 9.985346 32 H 2.779297 2.382554 6.067148 3.302696 4.078060 33 H 3.339773 3.899622 7.421166 2.561742 2.075120 34 H 3.325788 2.308598 6.396126 3.350247 2.059509 35 H 4.385403 4.993792 6.960765 2.518775 5.193366 36 H 4.793111 3.972429 5.478822 3.098256 5.152577 37 H 3.834859 4.670269 7.097212 3.840664 5.928395 38 H 5.210807 4.581361 6.362347 0.972311 2.492475 39 H 6.448019 4.490700 4.494592 2.324037 3.867794 40 H 6.939639 2.571278 2.606877 5.834842 5.072025 41 H 8.342155 5.191410 2.595902 4.751922 5.411322 42 H 5.804328 3.104405 5.821566 4.844605 2.128883 43 H 2.454333 6.803627 11.093150 6.153122 6.663981 44 H 8.041775 6.158732 6.757020 4.640948 3.128744 45 H 4.446546 8.707416 12.660964 7.039566 8.054180 46 H 4.890843 7.367170 10.095596 3.866963 5.864820 47 H 6.788565 10.847594 14.509559 8.485259 9.696775 48 H 7.106885 9.825594 12.351827 6.130615 7.992952 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661724 12.728463 0.000000 10 C 3.196929 2.982344 4.422279 10.314613 0.000000 11 C 2.488813 4.473507 5.861848 10.037637 1.558840 12 C 3.531727 2.428256 3.602863 10.315870 1.548867 13 C 4.647679 3.362953 4.198841 11.763891 1.535951 14 C 3.030249 5.405441 6.924484 10.114487 2.552522 15 C 1.295839 4.929035 6.479997 8.866221 2.545058 16 C 5.505693 4.193481 4.365707 12.868792 2.575219 17 C 5.470965 3.662069 4.526255 12.153627 2.547002 18 C 1.378657 6.015529 7.783876 6.865633 4.403988 19 C 6.838584 5.090721 4.838895 14.168413 3.864707 20 C 6.810388 4.650275 4.984045 13.510869 3.841248 21 C 6.032738 2.199831 1.321740 12.260762 3.532130 22 C 2.313047 6.492852 7.965927 7.770600 4.786520 23 C 7.377648 5.257632 5.110427 14.436948 4.329314 24 C 2.455896 6.719573 8.645131 5.390219 5.504288 25 C 6.432629 1.322165 1.354816 11.766014 4.084401 26 C 3.735007 7.950710 9.791270 4.831918 6.808008 27 C 2.834482 6.439231 8.540994 4.834573 5.528388 28 C 4.871456 8.791615 10.712865 3.509026 7.897648 29 C 4.217421 7.446978 9.579269 3.511681 6.820496 30 C 5.066254 8.568585 10.617694 2.595391 7.904922 31 C 6.467857 9.696408 11.761359 1.159592 9.225354 32 H 3.327041 4.964207 5.975471 10.936029 2.141887 33 H 2.939768 2.716225 4.201010 9.323361 2.162234 34 H 3.962232 3.304016 3.918041 10.953552 2.197181 35 H 2.797711 5.326787 7.104453 9.325288 2.824358 36 H 4.063488 5.509552 6.830668 11.073339 2.769543 37 H 3.273775 6.411330 7.882641 10.187618 3.500153 38 H 3.758186 2.000488 4.091740 9.617070 1.934366 39 H 5.238239 3.568282 4.854977 11.447919 2.707789 40 H 7.574958 5.907533 5.355625 15.011359 4.726909 41 H 7.550668 5.241577 5.596605 13.919695 4.710246 42 H 6.354508 3.227528 2.150735 12.856392 3.920768 43 H 3.355149 7.339156 8.710674 7.736964 5.802738 44 H 7.158012 2.101002 2.148895 11.966965 4.924220 45 H 4.091407 8.409901 10.102300 5.634197 7.118834 46 H 2.460312 5.628510 7.797446 5.654458 4.721712 47 H 5.835832 9.771888 11.632947 3.488634 8.887492 48 H 4.849656 7.531539 9.719654 3.493039 7.131861 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490288 17 C 3.557352 3.645100 1.394742 3.617763 4.905883 18 C 3.671235 4.389538 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881502 5.828531 20 C 4.735346 4.804601 2.437983 4.682949 6.160975 21 C 4.826770 2.529446 3.452172 6.031655 5.404313 22 C 3.915530 4.533656 6.174231 4.771494 2.436466 23 C 5.073162 5.078431 2.793470 5.202535 6.524793 24 C 4.936654 5.495326 7.011514 5.345919 3.583926 25 C 5.612033 3.472841 4.080532 6.529464 6.168723 26 C 6.158894 6.674314 8.317527 6.586551 4.723121 27 C 5.213674 5.677221 6.993855 5.423882 4.118816 28 C 7.350134 7.783927 9.412278 7.668360 5.971498 29 C 6.574612 6.944639 8.260499 6.690990 5.503747 30 C 7.530688 7.903279 9.389226 7.715750 6.299608 31 C 8.911127 9.225612 10.690015 9.029043 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742823 1.089183 2.866753 4.223811 3.053054 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418970 2.721293 3.771368 3.750349 39 H 3.737027 3.885827 2.128282 3.605535 4.927424 40 H 5.167450 5.066106 3.424095 5.669137 6.472904 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981460 2.865658 3.744809 6.269331 5.554752 43 H 4.951057 5.404356 7.173269 5.815711 3.496371 44 H 6.468623 4.455866 4.879416 7.253569 7.021089 45 H 6.341201 6.895817 8.601046 6.865358 4.848990 46 H 4.563310 5.029631 6.129372 4.699298 3.712498 47 H 8.288474 8.711163 10.405282 8.628037 6.867636 48 H 7.039485 7.344193 8.494948 7.041070 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790905 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159602 6.817224 4.214680 4.792340 22 C 6.646170 7.273233 1.367401 8.000518 8.541752 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890280 7.761989 1.475671 9.244408 9.134916 25 C 4.665170 4.190956 7.298578 5.279312 4.852620 26 C 9.114739 9.126649 2.510810 10.480573 10.494041 27 C 8.058033 7.516595 2.481969 9.365529 8.895328 28 C 10.301113 10.112687 3.780917 11.659913 11.493281 29 C 9.374981 8.680460 3.761655 10.664446 10.047838 30 C 10.420038 9.915775 4.270280 11.745834 11.293779 31 C 11.766774 11.134309 5.706053 13.077638 12.501993 32 H 2.754564 3.834607 4.311216 3.979141 4.803568 33 H 4.136553 4.474144 3.595223 5.461187 5.726721 34 H 2.925501 4.168558 4.665050 4.208027 5.167776 35 H 4.584844 3.832165 4.099935 5.608355 4.993949 36 H 3.407923 2.989435 5.353593 4.192822 3.844906 37 H 4.580508 4.618211 4.323659 5.546474 5.574693 38 H 4.000051 2.889831 4.899354 5.051134 4.203159 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387755 4.640377 7.064557 4.038725 5.153858 43 H 7.562233 8.310135 2.211255 8.906095 9.565534 44 H 5.550396 4.731348 8.028784 6.047019 5.284421 45 H 9.255540 9.529866 2.741096 10.621649 10.869815 46 H 7.277471 6.543042 2.667870 8.542946 7.913557 47 H 11.242533 11.148999 4.656681 12.608932 12.527317 48 H 9.698956 8.749931 4.629152 10.934661 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793834 8.835349 0.000000 24 C 7.815546 2.539695 9.776175 0.000000 25 C 2.088440 7.703352 5.338615 7.996109 0.000000 26 C 8.937149 3.036214 11.083959 1.399895 9.193782 27 C 7.882893 3.763271 9.709793 1.399801 7.701649 28 C 9.963294 4.416397 12.180090 2.421224 10.007257 29 C 9.026235 4.946947 10.938709 2.420743 8.650933 30 C 10.005097 5.212045 12.116563 2.794831 9.762576 31 C 11.234777 6.624042 13.387482 4.230629 10.839760 32 H 4.831025 4.224207 4.836039 5.693069 5.969552 33 H 3.243692 3.828590 6.113498 4.583723 3.882214 34 H 2.647357 4.487346 5.156663 5.919525 4.135012 35 H 6.336100 4.873694 5.751240 4.903354 6.507534 36 H 6.022377 5.793517 4.350085 6.404958 6.493071 37 H 6.910319 4.663013 5.961818 5.391755 7.550940 38 H 3.710500 5.645980 5.099925 5.567274 3.194691 39 H 4.616704 7.252120 3.371122 7.379531 4.215814 40 H 4.696471 8.505548 2.160668 9.964104 6.001016 41 H 5.604499 9.412640 2.142998 9.806285 5.337804 42 H 1.080399 6.909029 4.871744 8.183146 3.147900 43 H 7.603215 1.079780 9.804562 2.944166 8.505563 44 H 3.132249 8.544226 5.901777 8.590521 1.080246 45 H 9.154329 2.749590 11.339724 2.161278 9.635727 46 H 7.196546 4.020898 8.792432 2.144873 6.898391 47 H 10.862874 5.081891 13.177286 3.404603 10.968178 48 H 9.294950 5.885241 11.078799 3.404178 8.681385 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724566 4.787501 6.794070 6.022799 6.923415 34 H 6.984853 6.322503 8.189344 7.630373 8.475201 35 H 6.201054 4.735803 7.148493 5.915646 7.027952 36 H 7.666694 6.401574 8.731054 7.638405 8.720942 37 H 6.497536 5.640455 7.608548 6.886923 7.780723 38 H 6.924814 5.149681 7.760974 6.221478 7.457391 39 H 8.772274 6.956579 9.650650 8.027886 9.321810 40 H 11.142451 10.192731 12.370528 11.518848 12.544987 41 H 11.187975 9.439857 12.114734 10.513987 11.810247 42 H 9.236992 8.417069 10.346184 9.618882 10.521105 43 H 2.934378 4.300239 4.263923 5.301910 5.288479 44 H 9.791102 8.146076 10.496868 8.975640 10.125499 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236407 3.322793 0.000000 34 H 9.838767 2.599348 1.779409 0.000000 35 H 8.276776 3.058763 4.259739 4.719461 0.000000 36 H 10.007165 2.497068 4.737584 4.538234 1.776550 37 H 9.099184 2.478859 4.892906 4.857137 1.774753 38 H 8.622244 4.034567 2.556316 3.475372 3.465771 39 H 10.471526 4.284522 4.507675 4.623009 3.500549 40 H 13.903440 4.514608 6.141099 4.682130 6.489091 41 H 12.955057 5.776765 6.575482 6.169361 5.545284 42 H 11.799563 4.751283 3.639663 2.544306 6.733422 43 H 6.629439 5.160917 4.660305 5.261535 5.932038 44 H 11.106879 6.907167 4.771391 5.186528 7.116385 45 H 4.584848 6.835913 5.985275 7.040359 6.638591 46 H 4.601286 5.572675 4.241975 5.787968 3.924615 47 H 2.673355 8.952495 7.710953 9.048783 8.151718 48 H 2.675252 8.048000 6.473117 8.134742 6.157063 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112143 4.660656 2.414701 0.000000 40 H 5.009878 6.209464 6.026412 4.947787 0.000000 41 H 4.499231 6.267757 4.753830 2.497872 4.296042 42 H 6.248790 7.041062 4.525597 5.267589 4.288023 43 H 6.833542 5.631235 6.633592 8.310234 9.343372 44 H 7.179933 8.307801 3.719950 4.594411 6.798948 45 H 7.953369 6.666520 7.480546 9.285828 11.195890 46 H 5.599761 5.074395 4.191347 5.927638 9.422296 47 H 9.703189 8.499238 8.807773 10.712406 13.282498 48 H 7.902953 7.329380 6.275534 7.992185 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055928 0.000000 43 H 10.455582 7.578058 0.000000 44 H 5.572008 4.163240 9.349219 0.000000 45 H 11.632930 9.331838 2.300115 10.314468 0.000000 46 H 8.414608 7.799131 4.763048 7.313970 4.292613 47 H 13.168792 11.199515 4.723377 11.467348 2.457634 48 H 10.448737 9.981466 6.318034 8.882915 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521907915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100165680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2509 2033. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000199 -0.000001781 -0.000001034 2 9 0.000000071 -0.000001208 -0.000000378 3 9 -0.000000024 0.000000892 -0.000000281 4 8 -0.000000015 0.000000837 0.000000286 5 7 -0.000000051 -0.000000453 0.000001547 6 7 0.000000010 -0.000000072 -0.000000778 7 7 -0.000000007 0.000000211 0.000001786 8 7 0.000000105 -0.000000527 0.000002677 9 7 -0.000000025 0.000001134 0.000000374 10 6 0.000000006 0.000000050 -0.000000189 11 6 -0.000000087 -0.000000187 -0.000001064 12 6 0.000000050 -0.000000703 0.000000659 13 6 -0.000000052 0.000000303 0.000000016 14 6 -0.000000019 0.000000595 -0.000001617 15 6 0.000000100 -0.000000615 -0.000000917 16 6 -0.000000033 -0.000000341 -0.000000391 17 6 -0.000000040 0.000001142 0.000000045 18 6 -0.000000058 -0.000000750 -0.000000642 19 6 0.000000054 -0.000000152 -0.000000369 20 6 -0.000000106 0.000001358 -0.000000044 21 6 -0.000000027 -0.000000774 0.000001887 22 6 0.000000091 -0.000001670 -0.000000831 23 6 -0.000000075 0.000000685 -0.000000166 24 6 0.000000107 -0.000000355 -0.000000428 25 6 -0.000000065 0.000000282 0.000002662 26 6 0.000000155 -0.000000753 -0.000000615 27 6 -0.000000033 0.000000505 -0.000000195 28 6 -0.000000009 -0.000000301 -0.000000617 29 6 0.000000255 0.000000849 0.000000197 30 6 0.000000112 0.000000449 -0.000000051 31 6 -0.000000433 0.000000677 0.000000373 32 1 0.000000043 -0.000000738 -0.000001178 33 1 0.000000112 -0.000000729 0.000000799 34 1 0.000000061 -0.000001339 0.000000472 35 1 -0.000000068 0.000001105 -0.000001354 36 1 -0.000000033 0.000000872 -0.000001652 37 1 -0.000000008 0.000000369 -0.000002267 38 1 -0.000000082 0.000000868 0.000000898 39 1 -0.000000089 0.000001655 0.000000158 40 1 0.000000050 -0.000000683 -0.000000529 41 1 -0.000000121 0.000002032 0.000000067 42 1 0.000000113 -0.000001482 0.000001594 43 1 0.000000103 -0.000002160 -0.000000987 44 1 -0.000000057 0.000000758 0.000003100 45 1 0.000000063 -0.000001417 -0.000000891 46 1 -0.000000104 0.000000820 -0.000000041 47 1 -0.000000021 -0.000000745 -0.000000497 48 1 -0.000000120 0.000001489 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000860 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 0.000000081 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 43 DE= -2.41D-11 DEPred=-2.28D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00193 0.00290 0.00344 0.00470 0.00596 Eigenvalues --- 0.00828 0.01039 0.01256 0.01491 0.01534 Eigenvalues --- 0.01795 0.01845 0.01992 0.02092 0.02105 Eigenvalues --- 0.02152 0.02163 0.02175 0.02200 0.02209 Eigenvalues --- 0.02214 0.02217 0.02233 0.02248 0.02265 Eigenvalues --- 0.02275 0.02284 0.02288 0.02336 0.02506 Eigenvalues --- 0.02517 0.02576 0.02885 0.02951 0.03857 Eigenvalues --- 0.04907 0.05095 0.05153 0.05567 0.05633 Eigenvalues --- 0.05692 0.05740 0.06221 0.06360 0.06771 Eigenvalues --- 0.08102 0.08216 0.08249 0.09352 0.12392 Eigenvalues --- 0.13890 0.14908 0.15706 0.15925 0.15950 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16026 0.16087 0.16118 0.16386 0.17047 Eigenvalues --- 0.17742 0.19356 0.20031 0.21863 0.22166 Eigenvalues --- 0.22729 0.22836 0.23300 0.23933 0.24090 Eigenvalues --- 0.24389 0.24647 0.24815 0.24960 0.25164 Eigenvalues --- 0.25201 0.25643 0.25921 0.26838 0.27235 Eigenvalues --- 0.28724 0.29460 0.29566 0.30975 0.31350 Eigenvalues --- 0.31975 0.32659 0.33010 0.34189 0.34516 Eigenvalues --- 0.34572 0.34681 0.34830 0.34932 0.35060 Eigenvalues --- 0.35474 0.35488 0.35503 0.35613 0.35651 Eigenvalues --- 0.35755 0.35782 0.35992 0.36076 0.36266 Eigenvalues --- 0.36783 0.39867 0.40824 0.42047 0.42578 Eigenvalues --- 0.43169 0.43424 0.44750 0.45851 0.46361 Eigenvalues --- 0.46802 0.46903 0.47234 0.47755 0.47888 Eigenvalues --- 0.48056 0.49275 0.50028 0.50794 0.52213 Eigenvalues --- 0.52824 0.53578 0.54799 0.56439 0.60877 Eigenvalues --- 0.63877 0.65263 1.27952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.51436337D-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: 0.35541 0.64459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 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-3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.853980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717602 2.594860 2 9 0 -3.548883 -0.960044 1.777147 3 9 0 -6.994219 -0.946770 -1.385125 4 8 0 -0.814732 0.224325 -1.276511 5 7 0 -2.100894 2.015148 0.698655 6 7 0 1.550643 -1.061466 0.252428 7 7 0 -1.835323 2.723425 -0.423123 8 7 0 -3.641105 3.568939 0.632070 9 7 0 8.615208 1.016020 -1.665436 10 6 0 -1.510278 -0.227868 -0.142813 11 6 0 -0.881167 -1.590434 0.278631 12 6 0 -1.349925 0.812075 0.993760 13 6 0 -2.997593 -0.431978 -0.467434 14 6 0 -0.814174 -2.562921 -0.903297 15 6 0 0.483996 -1.421572 0.894135 16 6 0 -3.942758 -0.784142 0.493865 17 6 0 -3.470353 -0.264286 -1.768850 18 6 0 2.651108 -0.991326 1.079924 19 6 0 -5.287148 -0.962653 0.219553 20 6 0 -4.810683 -0.434005 -2.097301 21 6 0 -3.184555 2.525713 1.303069 22 6 0 2.406353 -1.310047 2.386943 23 6 0 -5.698078 -0.780110 -1.091664 24 6 0 3.944753 -0.575511 0.504435 25 6 0 -2.785571 3.642717 -0.415854 26 6 0 5.143230 -0.716511 1.213997 27 6 0 3.977278 -0.024096 -0.781772 28 6 0 6.345931 -0.307006 0.661202 29 6 0 5.175264 0.386819 -1.344825 30 6 0 6.365639 0.248592 -0.623062 31 6 0 7.609867 0.672962 -1.200404 32 1 0 -1.538171 -2.008879 1.046684 33 1 0 -0.293296 1.071683 1.084126 34 1 0 -1.708866 0.423947 1.946040 35 1 0 -0.148190 -2.172056 -1.673124 36 1 0 -1.807150 -2.710103 -1.334762 37 1 0 -0.434980 -3.531410 -0.568743 38 1 0 -0.996056 1.174842 -1.371531 39 1 0 -2.754131 -0.000365 -2.537221 40 1 0 -5.985246 -1.232225 1.001566 41 1 0 -5.166320 -0.301480 -3.111711 42 1 0 -3.592538 2.113101 2.214421 43 1 0 3.089858 -1.315497 3.222834 44 1 0 -2.856081 4.391352 -1.191422 45 1 0 5.145763 -1.161669 2.202999 46 1 0 3.049081 0.078108 -1.331602 47 1 0 7.270702 -0.420623 1.215349 48 1 0 5.193847 0.815703 -2.340335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605629 4.266513 6.290414 0.000000 5 N 5.066106 3.480170 6.087670 2.960158 0.000000 6 N 2.560480 5.323553 8.701115 3.096112 4.795664 7 N 5.960103 4.620110 6.403904 2.831144 1.352985 8 N 7.148107 4.672407 5.975288 4.776767 2.188824 9 N 9.352006 12.795363 15.734844 9.471104 11.019166 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368029 2.390864 3.829409 12 C 3.657727 2.930788 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924684 4.151221 6.406018 2.812122 5.018029 15 C 1.746906 4.154134 7.832251 3.017843 4.304755 16 C 5.227046 1.353844 3.587265 3.733065 3.357146 17 C 6.243278 3.614462 3.609800 2.744715 3.627646 18 C 2.535912 6.239150 9.955440 4.363788 5.636114 19 C 6.532828 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353286 4.132156 4.599856 21 C 5.930206 3.536663 5.813610 4.191262 1.341758 22 C 1.716892 5.996598 10.135641 5.113764 5.850001 23 C 7.487790 3.589080 1.339356 4.989000 4.894736 24 C 3.983821 7.610667 11.107177 5.144337 6.580204 25 C 7.092857 5.155318 6.302031 4.038606 2.088036 26 C 4.711249 8.713741 12.414755 6.525728 7.759180 27 C 4.967390 8.004197 11.026745 4.823883 6.579845 28 C 6.084897 9.978935 13.511342 7.437214 8.760289 29 C 6.286413 9.363305 12.242401 5.992589 7.731089 30 C 6.763061 10.272271 13.434859 7.210084 8.749276 31 C 8.194840 11.664057 14.694794 8.436880 9.985328 32 H 2.779297 2.382560 6.067144 3.302696 4.078060 33 H 3.339779 3.899620 7.421167 2.561741 2.075120 34 H 3.325782 2.308596 6.396130 3.350247 2.059509 35 H 4.385401 4.993802 6.960774 2.518774 5.193367 36 H 4.793111 3.972445 5.478829 3.098250 5.152578 37 H 3.834856 4.670280 7.097215 3.840663 5.928395 38 H 5.210816 4.581357 6.362341 0.972311 2.492479 39 H 6.448017 4.490700 4.494592 2.324036 3.867803 40 H 6.939634 2.571278 2.606877 5.834842 5.072019 41 H 8.342151 5.191410 2.595902 4.751920 5.411329 42 H 5.804315 3.104405 5.821595 4.844614 2.128884 43 H 2.454332 6.803620 11.093145 6.153128 6.663977 44 H 8.041779 6.158718 6.757014 4.640954 3.128744 45 H 4.446546 8.707403 12.660963 7.039564 8.054145 46 H 4.890844 7.367172 10.095599 3.866972 5.864837 47 H 6.788564 10.847581 14.509557 8.485256 9.696740 48 H 7.106887 9.825593 12.351830 6.130618 7.992958 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609352 10.661715 12.728438 0.000000 10 C 3.196926 2.982341 4.422285 10.314607 0.000000 11 C 2.488813 4.473506 5.861852 10.037636 1.558840 12 C 3.531717 2.428256 3.602863 10.315852 1.548867 13 C 4.647678 3.362946 4.198851 11.763888 1.535951 14 C 3.030251 5.405439 6.924493 10.114490 2.552523 15 C 1.295839 4.929038 6.479995 8.866221 2.545058 16 C 5.505692 4.193468 4.365708 12.868786 2.575219 17 C 5.470965 3.662066 4.526277 12.153628 2.547002 18 C 1.378657 6.015529 7.783864 6.865634 4.403986 19 C 6.838583 5.090707 4.838900 14.168409 3.864707 20 C 6.810389 4.650269 4.984068 13.510870 3.841248 21 C 6.032728 2.199831 1.321740 12.260735 3.532136 22 C 2.313047 6.492856 7.965917 7.770601 4.786520 23 C 7.377649 5.257622 5.110442 14.436948 4.329314 24 C 2.455896 6.719570 8.645114 5.390219 5.504285 25 C 6.432627 1.322165 1.354816 11.766000 4.084403 26 C 3.735010 7.950694 9.791235 4.831918 6.808001 27 C 2.834478 6.439242 8.540996 4.834573 5.528388 28 C 4.871458 8.791598 10.712829 3.509025 7.897641 29 C 4.217419 7.446985 9.579267 3.511681 6.820494 30 C 5.066253 8.568579 10.617673 2.595390 7.904918 31 C 6.467856 9.696400 11.761336 1.159592 9.225348 32 H 3.327041 4.964205 5.975474 10.936029 2.141887 33 H 2.939755 2.716228 4.201007 9.323339 2.162234 34 H 3.962218 3.304016 3.918040 10.953530 2.197181 35 H 2.797712 5.326787 7.104463 9.325290 2.824359 36 H 4.063490 5.509547 6.830680 11.073341 2.769543 37 H 3.273781 6.411328 7.882648 10.187628 3.500153 38 H 3.758190 2.000490 4.091748 9.617068 1.934365 39 H 5.238239 3.568285 4.855004 11.447921 2.707788 40 H 7.574957 5.907518 5.355623 15.011354 4.726909 41 H 7.550669 5.241574 5.596634 13.919700 4.710246 42 H 6.354494 3.227528 2.150735 12.856358 3.920777 43 H 3.355149 7.339162 8.710662 7.736967 5.802738 44 H 7.158012 2.101002 2.148895 11.966956 4.924221 45 H 4.091412 8.409877 10.102253 5.634196 7.118827 46 H 2.460305 5.628539 7.797468 5.654457 4.721716 47 H 5.835835 9.771863 11.632899 3.488634 8.887484 48 H 4.849652 7.531557 9.719665 3.493039 7.131861 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860590 4.490287 17 C 3.557349 3.645103 1.394742 3.617761 4.905882 18 C 3.671236 4.389527 5.883453 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881510 5.828530 20 C 4.735343 4.804603 2.437983 4.682949 6.160974 21 C 4.826774 2.529446 3.452184 6.031663 5.404309 22 C 3.915530 4.533650 6.174229 4.771495 2.436466 23 C 5.073162 5.078433 2.793470 5.202540 6.524792 24 C 4.936655 5.495312 7.011512 5.345923 3.583926 25 C 5.612035 3.472841 4.080533 6.529468 6.168725 26 C 6.158897 6.674290 8.317523 6.586564 4.723123 27 C 5.213670 5.677217 6.993855 5.423875 4.118814 28 C 7.350136 7.783903 9.412274 7.668371 5.971499 29 C 6.574609 6.944632 8.260498 6.690984 5.503745 30 C 7.530688 7.903262 9.389223 7.715753 6.299608 31 C 8.911126 9.225594 10.690012 9.029047 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742822 1.089183 2.866755 4.223811 3.053046 35 H 2.164460 4.178692 3.549741 1.090386 2.748400 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222264 2.418972 2.721289 3.771365 3.750355 39 H 3.737022 3.885830 2.128281 3.605528 4.927423 40 H 5.167453 5.066105 3.424094 5.669148 6.472903 41 H 5.614122 5.714872 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744827 6.269342 5.554745 43 H 4.951056 5.404351 7.173266 5.815711 3.496371 44 H 6.468624 4.455866 4.879415 7.253572 7.021093 45 H 6.341207 6.895787 8.601041 6.865379 4.848994 46 H 4.563303 5.029640 6.129376 4.699279 3.712494 47 H 8.288477 8.711134 10.405276 8.628054 6.867638 48 H 7.039480 7.344192 8.494950 7.041058 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159623 6.817208 4.214689 4.792363 22 C 6.646166 7.273232 1.367401 8.000513 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761990 1.475672 9.244405 9.134917 25 C 4.665164 4.190966 7.298575 5.279305 4.852628 26 C 9.114732 9.126648 2.510811 10.480567 10.494041 27 C 8.058033 7.516597 2.481970 9.365529 8.895330 28 C 10.301106 10.112686 3.780918 11.659908 11.493281 29 C 9.374979 8.680462 3.761655 10.664445 10.047840 30 C 10.420034 9.915776 4.270280 11.745831 11.293780 31 C 11.766768 11.134310 5.706053 13.077634 12.501994 32 H 2.754564 3.834601 4.311216 3.979140 4.803561 33 H 4.136552 4.474145 3.595211 5.461187 5.726723 34 H 2.925502 4.168562 4.665033 4.208030 5.167780 35 H 4.584854 3.832169 4.099936 5.608365 4.993955 36 H 3.407935 2.989431 5.353595 4.192834 3.844905 37 H 4.580515 4.618208 4.323664 5.546481 5.574691 38 H 4.000046 2.889827 4.899360 5.051128 4.203154 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387770 4.640403 7.064536 4.038745 5.153889 43 H 7.562228 8.310134 2.211255 8.906089 9.565532 44 H 5.550387 4.731354 8.028784 6.047008 5.284425 45 H 9.255532 9.529865 2.741097 10.621642 10.869815 46 H 7.277473 6.543046 2.667871 8.542949 7.913561 47 H 11.242524 11.148998 4.656682 12.608925 12.527317 48 H 9.698956 8.749934 4.629152 10.934662 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866301 0.000000 23 C 4.793851 8.835346 0.000000 24 C 7.815526 2.539696 9.776174 0.000000 25 C 2.088440 7.703351 5.338615 7.996102 0.000000 26 C 8.937112 3.036212 11.083956 1.399896 9.193758 27 C 7.882890 3.763274 9.709795 1.399801 7.701659 28 C 9.963256 4.416396 12.180088 2.421225 10.007232 29 C 9.026228 4.946949 10.938710 2.420743 8.650939 30 C 10.005072 5.212047 12.116562 2.794831 9.762564 31 C 11.234751 6.624043 13.387481 4.230629 10.839746 32 H 4.831029 4.224207 4.836035 5.693069 5.969553 33 H 3.243689 3.828587 6.113499 4.583705 3.882214 34 H 2.647356 4.487333 5.156667 5.919506 4.135011 35 H 6.336109 4.873693 5.751249 4.903356 6.507541 36 H 6.022389 5.793518 4.350091 6.404960 6.493075 37 H 6.910325 4.663014 5.961820 5.391763 7.550943 38 H 3.710508 5.645988 5.099919 5.567278 3.194697 39 H 4.616727 7.252120 3.371122 7.379533 4.215831 40 H 4.696475 8.505542 2.160668 9.964100 6.001005 41 H 5.604524 9.412639 2.142998 9.806287 5.337817 42 H 1.080399 6.909008 4.871772 8.183119 3.147900 43 H 7.603201 1.079780 9.804558 2.944167 8.505563 44 H 3.132249 8.544229 5.901772 8.590518 1.080246 45 H 9.154281 2.749585 11.339721 2.161278 9.635693 46 H 7.196561 4.020902 8.792435 2.144873 6.898420 47 H 10.862826 5.081889 13.177283 3.404603 10.968144 48 H 9.294954 5.885244 11.078801 3.404178 8.681403 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140261 8.074902 7.518570 8.387755 33 H 5.724537 4.787496 6.794041 6.022789 6.923394 34 H 6.984824 6.322495 8.189314 7.630361 8.475179 35 H 6.201065 4.735793 7.148504 5.915639 7.027954 36 H 7.666705 6.401566 8.731064 7.638398 8.720944 37 H 6.497557 5.640448 7.608568 6.886919 7.780731 38 H 6.924811 5.149692 7.760970 6.221485 7.457392 39 H 8.772275 6.956582 9.650651 8.027890 9.321812 40 H 11.142444 10.192730 12.370522 11.518846 12.544982 41 H 11.187977 9.439860 12.114737 10.513991 11.810251 42 H 9.236948 8.417060 10.346139 9.618868 10.521073 43 H 2.934374 4.300244 4.263922 5.301915 5.288481 44 H 9.791082 8.146091 10.496848 8.975651 10.125493 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236386 3.322797 0.000000 34 H 9.838745 2.599349 1.779409 0.000000 35 H 8.276778 3.058763 4.259733 4.719458 0.000000 36 H 10.007167 2.497069 4.737582 4.538236 1.776550 37 H 9.099193 2.478858 4.892905 4.857136 1.774753 38 H 8.622244 4.034567 2.556319 3.475373 3.465770 39 H 10.471528 4.284514 4.507676 4.623013 3.500547 40 H 13.903435 4.514609 6.141099 4.682132 6.489103 41 H 12.955061 5.776758 6.575484 6.169366 5.545288 42 H 11.799530 4.751289 3.639658 2.544305 6.733432 43 H 6.629441 5.160917 4.660304 5.261523 5.932036 44 H 11.106871 6.907167 4.771392 5.186528 7.116392 45 H 4.584848 6.835920 5.985240 7.040323 6.638610 46 H 4.601286 5.572670 4.241984 5.787971 3.924592 47 H 2.673355 8.952499 7.710918 9.048748 8.151733 48 H 2.675252 8.047996 6.473114 8.134737 6.157048 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112131 4.660648 2.414699 0.000000 40 H 5.009893 6.209474 6.026406 4.947787 0.000000 41 H 4.499226 6.267752 4.753825 2.497873 4.296042 42 H 6.248808 7.041070 4.525605 5.267615 4.288038 43 H 6.833542 5.631235 6.633602 8.310235 9.343365 44 H 7.179934 8.307804 3.719955 4.594425 6.798933 45 H 7.953389 6.666552 7.480540 9.285829 11.195882 46 H 5.599742 5.074373 4.191367 5.927642 9.422299 47 H 9.703205 8.499265 8.807766 10.712407 13.282490 48 H 7.902939 7.329368 6.275545 7.992189 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055961 0.000000 43 H 10.455581 7.578034 0.000000 44 H 5.572017 4.163240 9.349223 0.000000 45 H 11.632933 9.331782 2.300103 10.314438 0.000000 46 H 8.414612 7.799140 4.763055 7.314005 4.292613 47 H 13.168795 11.199459 4.723373 11.467318 2.457634 48 H 10.448741 9.981464 6.318041 8.882939 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523097580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101355550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1596 728. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000140 -0.000001870 -0.000001215 2 9 0.000000096 -0.000001230 -0.000000455 3 9 -0.000000115 0.000000880 -0.000000298 4 8 0.000000016 0.000000895 0.000000282 5 7 -0.000000034 -0.000000612 0.000001400 6 7 -0.000000027 -0.000000213 -0.000000665 7 7 0.000000053 0.000000468 0.000002252 8 7 0.000000102 -0.000000270 0.000002604 9 7 -0.000000109 0.000001093 0.000000394 10 6 -0.000000095 0.000000116 0.000000064 11 6 0.000000143 -0.000000177 -0.000000981 12 6 0.000000031 -0.000000704 0.000000626 13 6 -0.000000008 0.000000286 -0.000000084 14 6 -0.000000052 0.000000650 -0.000001537 15 6 -0.000000077 -0.000000492 -0.000000811 16 6 0.000000114 -0.000000346 -0.000000284 17 6 -0.000000039 0.000001146 0.000000051 18 6 0.000000220 -0.000000846 -0.000000732 19 6 -0.000000095 -0.000000188 -0.000000410 20 6 -0.000000113 0.000001348 -0.000000030 21 6 0.000000143 -0.000001012 0.000001873 22 6 0.000000019 -0.000001410 -0.000000944 23 6 0.000000056 0.000000711 -0.000000181 24 6 -0.000000014 -0.000000357 -0.000000554 25 6 -0.000000142 0.000000058 0.000002313 26 6 -0.000000031 -0.000000787 -0.000000679 27 6 0.000000001 0.000000479 0.000000046 28 6 0.000000041 -0.000000438 -0.000000493 29 6 -0.000000079 0.000000917 0.000000119 30 6 -0.000000073 0.000000385 0.000000003 31 6 0.000000059 0.000000855 0.000000191 32 1 0.000000040 -0.000000742 -0.000001199 33 1 0.000000024 -0.000000740 0.000000778 34 1 0.000000088 -0.000001284 0.000000387 35 1 -0.000000070 0.000001088 -0.000001384 36 1 -0.000000074 0.000000858 -0.000001694 37 1 -0.000000001 0.000000349 -0.000002286 38 1 -0.000000037 0.000000886 0.000000900 39 1 -0.000000172 0.000001662 0.000000169 40 1 0.000000056 -0.000000697 -0.000000521 41 1 -0.000000122 0.000002048 0.000000091 42 1 0.000000061 -0.000001546 0.000001660 43 1 0.000000143 -0.000002151 -0.000000898 44 1 -0.000000077 0.000000796 0.000003113 45 1 0.000000111 -0.000001509 -0.000000882 46 1 -0.000000070 0.000000911 -0.000000014 47 1 0.000000056 -0.000000831 -0.000000514 48 1 -0.000000087 0.000001567 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000060 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 44 DE= 1.91D-11 DEPred=-3.85D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00141 0.00293 0.00331 0.00430 0.00588 Eigenvalues --- 0.00782 0.01042 0.01246 0.01489 0.01540 Eigenvalues --- 0.01811 0.01848 0.01988 0.02097 0.02107 Eigenvalues --- 0.02152 0.02162 0.02178 0.02202 0.02209 Eigenvalues --- 0.02215 0.02220 0.02234 0.02250 0.02266 Eigenvalues --- 0.02275 0.02284 0.02289 0.02338 0.02494 Eigenvalues --- 0.02521 0.02606 0.02876 0.02956 0.03861 Eigenvalues --- 0.04884 0.05055 0.05152 0.05553 0.05633 Eigenvalues --- 0.05698 0.05793 0.06366 0.06410 0.06761 Eigenvalues --- 0.08117 0.08171 0.08243 0.09364 0.12408 Eigenvalues --- 0.14085 0.14871 0.15718 0.15941 0.15971 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16026 0.16073 0.16126 0.16356 0.17089 Eigenvalues --- 0.17638 0.19338 0.20352 0.21906 0.22234 Eigenvalues --- 0.22770 0.22911 0.23328 0.23979 0.24114 Eigenvalues --- 0.24360 0.24635 0.24844 0.24962 0.25135 Eigenvalues --- 0.25193 0.25653 0.25925 0.26860 0.27338 Eigenvalues --- 0.28634 0.29579 0.29610 0.31054 0.31455 Eigenvalues --- 0.32072 0.32673 0.33138 0.34196 0.34517 Eigenvalues --- 0.34576 0.34679 0.34844 0.34938 0.35090 Eigenvalues --- 0.35484 0.35491 0.35503 0.35617 0.35654 Eigenvalues --- 0.35759 0.35788 0.36004 0.36074 0.36305 Eigenvalues --- 0.36757 0.40043 0.40770 0.42050 0.42495 Eigenvalues --- 0.43137 0.43495 0.44824 0.45889 0.46411 Eigenvalues --- 0.46821 0.46945 0.47300 0.47782 0.47907 Eigenvalues --- 0.48075 0.49352 0.50159 0.50814 0.52255 Eigenvalues --- 0.52827 0.53586 0.54874 0.56395 0.60954 Eigenvalues --- 0.63923 0.65359 1.28008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.24107307D-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: 0.70182 0.29818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000007 0.000004 NO Predicted change in Energy=-9.225338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717599 2.594862 2 9 0 -3.548883 -0.960048 1.777147 3 9 0 -6.994217 -0.946776 -1.385128 4 8 0 -0.814731 0.224331 -1.276506 5 7 0 -2.100899 2.015150 0.698655 6 7 0 1.550644 -1.061462 0.252430 7 7 0 -1.835325 2.723429 -0.423120 8 7 0 -3.641118 3.568933 0.632061 9 7 0 8.615212 1.016009 -1.665440 10 6 0 -1.510278 -0.227864 -0.142809 11 6 0 -0.881166 -1.590429 0.278634 12 6 0 -1.349929 0.812079 0.993763 13 6 0 -2.997593 -0.431976 -0.467433 14 6 0 -0.814172 -2.562916 -0.903294 15 6 0 0.483997 -1.421566 0.894138 16 6 0 -3.942757 -0.784145 0.493864 17 6 0 -3.470352 -0.264283 -1.768848 18 6 0 2.651111 -0.991324 1.079925 19 6 0 -5.287146 -0.962659 0.219552 20 6 0 -4.810681 -0.434005 -2.097301 21 6 0 -3.184566 2.525711 1.303063 22 6 0 2.406355 -1.310043 2.386944 23 6 0 -5.698076 -0.780113 -1.091665 24 6 0 3.944755 -0.575512 0.504435 25 6 0 -2.785579 3.642714 -0.415860 26 6 0 5.143234 -0.716521 1.213993 27 6 0 3.977280 -0.024089 -0.781769 28 6 0 6.345935 -0.307019 0.661197 29 6 0 5.175265 0.386823 -1.344823 30 6 0 6.365642 0.248587 -0.623064 31 6 0 7.609871 0.672954 -1.200407 32 1 0 -1.538169 -2.008875 1.046688 33 1 0 -0.293300 1.071689 1.084131 34 1 0 -1.708871 0.423951 1.946043 35 1 0 -0.148191 -2.172049 -1.673122 36 1 0 -1.807149 -2.710100 -1.334758 37 1 0 -0.434976 -3.531404 -0.568741 38 1 0 -0.996055 1.174848 -1.371525 39 1 0 -2.754130 -0.000359 -2.537219 40 1 0 -5.985244 -1.232234 1.001564 41 1 0 -5.166318 -0.301478 -3.111711 42 1 0 -3.592552 2.113096 2.214413 43 1 0 3.089861 -1.315493 3.222835 44 1 0 -2.856089 4.391347 -1.191428 45 1 0 5.145767 -1.161685 2.202992 46 1 0 3.049082 0.078122 -1.331596 47 1 0 7.270707 -0.420644 1.215341 48 1 0 5.193848 0.815713 -2.340330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605628 4.266513 6.290416 0.000000 5 N 5.066110 3.480173 6.087669 2.960156 0.000000 6 N 2.560480 5.323553 8.701114 3.096112 4.795668 7 N 5.960106 4.620114 6.403907 2.831143 1.352985 8 N 7.148113 4.672408 5.975278 4.776762 2.188824 9 N 9.352006 12.795366 15.734845 9.471106 11.019177 10 C 3.850976 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368028 2.390864 3.829409 12 C 3.657731 2.930789 6.372651 2.405411 1.448594 13 C 5.008646 2.370848 4.132818 2.418724 2.855214 14 C 3.924683 4.151216 6.406014 2.812123 5.018028 15 C 1.746906 4.154133 7.832251 3.017842 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744717 3.627643 18 C 2.535912 6.239151 9.955441 4.363788 5.636120 19 C 6.532829 2.334025 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132158 4.599853 21 C 5.930212 3.536664 5.813602 4.191258 1.341758 22 C 1.716892 5.996599 10.135642 5.113762 5.850006 23 C 7.487791 3.589080 1.339357 4.989002 4.894735 24 C 3.983821 7.610668 11.107178 5.144338 6.580212 25 C 7.092861 5.155320 6.302025 4.038600 2.088036 26 C 4.711249 8.713744 12.414755 6.525729 7.759193 27 C 4.967390 8.004198 11.026746 4.823883 6.579849 28 C 6.084897 9.978939 13.511343 7.437215 8.760302 29 C 6.286413 9.363307 12.242402 5.992589 7.731094 30 C 6.763061 10.272273 13.434859 7.210085 8.749286 31 C 8.194840 11.664060 14.694796 8.436882 9.985338 32 H 2.779297 2.382557 6.067144 3.302696 4.078059 33 H 3.339782 3.899621 7.421167 2.561740 2.075120 34 H 3.325788 2.308597 6.396129 3.350247 2.059509 35 H 4.385401 4.993797 6.960769 2.518774 5.193365 36 H 4.793109 3.972439 5.478825 3.098253 5.152577 37 H 3.834854 4.670276 7.097213 3.840663 5.928394 38 H 5.210815 4.581358 6.362343 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324038 3.867800 40 H 6.939635 2.571278 2.606877 5.834843 5.072021 41 H 8.342153 5.191410 2.595902 4.751922 5.411326 42 H 5.804324 3.104404 5.821584 4.844609 2.128883 43 H 2.454332 6.803622 11.093146 6.153127 6.663982 44 H 8.041783 6.158720 6.757010 4.640949 3.128744 45 H 4.446546 8.707407 12.660963 7.039566 8.054159 46 H 4.890844 7.367171 10.095599 3.866971 5.864836 47 H 6.788564 10.847585 14.509558 8.485257 9.696755 48 H 7.106887 9.825594 12.351830 6.130618 7.992961 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661724 12.728454 0.000000 10 C 3.196928 2.982341 4.422281 10.314610 0.000000 11 C 2.488813 4.473506 5.861849 10.037636 1.558840 12 C 3.531721 2.428256 3.602863 10.315860 1.548867 13 C 4.647678 3.362947 4.198844 11.763890 1.535951 14 C 3.030250 5.405438 6.924487 10.114488 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505692 4.193472 4.365704 12.868789 2.575219 17 C 5.470966 3.662065 4.526265 12.153629 2.547002 18 C 1.378657 6.015533 7.783872 6.865633 4.403988 19 C 6.838583 5.090711 4.838894 14.168411 3.864707 20 C 6.810389 4.650271 4.984055 13.510871 3.841248 21 C 6.032732 2.199831 1.321740 12.260750 3.532133 22 C 2.313046 6.492858 7.965925 7.770601 4.786521 23 C 7.377648 5.257624 5.110432 14.436949 4.329314 24 C 2.455896 6.719576 8.645125 5.390219 5.504287 25 C 6.432629 1.322165 1.354816 11.766013 4.084399 26 C 3.735009 7.950703 9.791252 4.831918 6.808005 27 C 2.834479 6.439244 8.541002 4.834573 5.528389 28 C 4.871457 8.791608 10.712847 3.509025 7.897644 29 C 4.217420 7.446988 9.579275 3.511681 6.820496 30 C 5.066253 8.568586 10.617687 2.595390 7.904920 31 C 6.467856 9.696409 11.761351 1.159592 9.225351 32 H 3.327041 4.964205 5.975471 10.936028 2.141887 33 H 2.939761 2.716227 4.201009 9.323349 2.162234 34 H 3.962223 3.304016 3.918040 10.953540 2.197181 35 H 2.797712 5.326785 7.104456 9.325289 2.824358 36 H 4.063489 5.509548 6.830672 11.073339 2.769543 37 H 3.273777 6.411327 7.882643 10.187620 3.500153 38 H 3.758190 2.000487 4.091743 9.617072 1.934365 39 H 5.238240 3.568283 4.854990 11.447923 2.707789 40 H 7.574957 5.907523 5.355620 15.011356 4.726909 41 H 7.550669 5.241574 5.596619 13.919700 4.710247 42 H 6.354500 3.227528 2.150735 12.856375 3.920773 43 H 3.355149 7.339164 8.710672 7.736966 5.802739 44 H 7.158013 2.101002 2.148895 11.966969 4.924218 45 H 4.091411 8.409888 10.102273 5.634196 7.118831 46 H 2.460307 5.628535 7.797466 5.654457 4.721717 47 H 5.835834 9.771876 11.632921 3.488634 8.887487 48 H 4.849653 7.531557 9.719669 3.493039 7.131863 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671235 4.389533 5.883455 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826771 2.529446 3.452177 6.031659 5.404311 22 C 3.915530 4.533655 6.174230 4.771494 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495319 7.011514 5.345921 3.583926 25 C 5.612032 3.472841 4.080528 6.529462 6.168724 26 C 6.158896 6.674300 8.317525 6.586560 4.723122 27 C 5.213671 5.677221 6.993856 5.423875 4.118814 28 C 7.350135 7.783913 9.412276 7.668367 5.971499 29 C 6.574610 6.944637 8.260500 6.690984 5.503746 30 C 7.530688 7.903270 9.389225 7.715751 6.299608 31 C 8.911126 9.225603 10.690014 9.029044 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178692 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771366 3.750354 39 H 3.737024 3.885830 2.128282 3.605530 4.927424 40 H 5.167451 5.066105 3.424095 5.669143 6.472902 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981462 2.865658 3.744819 6.269337 5.554748 43 H 4.951056 5.404355 7.173268 5.815710 3.496371 44 H 6.468621 4.455866 4.879410 7.253566 7.021092 45 H 6.341206 6.895799 8.601044 6.865372 4.848993 46 H 4.563305 5.029640 6.129376 4.699283 3.712495 47 H 8.288476 8.711145 10.405279 8.628048 6.867637 48 H 7.039481 7.344196 8.494950 7.041060 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490673 4.159613 6.817217 4.214684 4.792352 22 C 6.646167 7.273233 1.367401 8.000514 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761991 1.475671 9.244406 9.134918 25 C 4.665162 4.190956 7.298580 5.279303 4.852619 26 C 9.114735 9.126650 2.510811 10.480569 10.494042 27 C 8.058034 7.516598 2.481969 9.365530 8.895331 28 C 10.301109 10.112688 3.780918 11.659910 11.493282 29 C 9.374981 8.680463 3.761655 10.664447 10.047841 30 C 10.420036 9.915777 4.270280 11.745833 11.293781 31 C 11.766771 11.134311 5.706053 13.077636 12.501995 32 H 2.754563 3.834602 4.311216 3.979139 4.803562 33 H 4.136552 4.474145 3.595219 5.461187 5.726723 34 H 2.925502 4.168561 4.665040 4.208029 5.167779 35 H 4.584849 3.832166 4.099935 5.608360 4.993950 36 H 3.407929 2.989432 5.353593 4.192828 3.844904 37 H 4.580512 4.618208 4.323660 5.546478 5.574690 38 H 4.000048 2.889829 4.899360 5.051131 4.203157 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387763 4.640392 7.064546 4.038736 5.153877 43 H 7.562230 8.310135 2.211255 8.906090 9.565533 44 H 5.550385 4.731345 8.028789 6.047006 5.284417 45 H 9.255535 9.529867 2.741097 10.621644 10.869816 46 H 7.277473 6.543046 2.667870 8.542949 7.913561 47 H 11.242527 11.148999 4.656681 12.608927 12.527318 48 H 9.698957 8.749935 4.629152 10.934663 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793843 8.835347 0.000000 24 C 7.815537 2.539696 9.776175 0.000000 25 C 2.088440 7.703356 5.338609 7.996110 0.000000 26 C 8.937128 3.036213 11.083958 1.399896 9.193772 27 C 7.882896 3.763273 9.709795 1.399801 7.701662 28 C 9.963273 4.416396 12.180089 2.421225 10.007248 29 C 9.026236 4.946949 10.938711 2.420743 8.650945 30 C 10.005086 5.212047 12.116563 2.794831 9.762575 31 C 11.234765 6.624043 13.387483 4.230629 10.839759 32 H 4.831026 4.224207 4.836035 5.693069 5.969550 33 H 3.243691 3.828591 6.113499 4.583714 3.882215 34 H 2.647356 4.487339 5.156666 5.919515 4.135011 35 H 6.336103 4.873694 5.751244 4.903355 6.507534 36 H 6.022383 5.793517 4.350087 6.404959 6.493069 37 H 6.910321 4.663011 5.961818 5.391757 7.550939 38 H 3.710504 5.645987 5.099922 5.567279 3.194692 39 H 4.616717 7.252121 3.371122 7.379534 4.215819 40 H 4.696471 8.505543 2.160668 9.964101 6.001005 41 H 5.604513 9.412640 2.142998 9.806287 5.337807 42 H 1.080399 6.909019 4.871760 8.183132 3.147900 43 H 7.603210 1.079780 9.804559 2.944167 8.505570 44 H 3.132249 8.544233 5.901767 8.590526 1.080246 45 H 9.154301 2.749587 11.339722 2.161278 9.635709 46 H 7.196561 4.020901 8.792435 2.144873 6.898417 47 H 10.862846 5.081890 13.177285 3.404603 10.968162 48 H 9.294958 5.885243 11.078802 3.404178 8.681405 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140261 8.074901 7.518570 8.387755 33 H 5.724550 4.787501 6.794054 6.022796 6.923404 34 H 6.984835 6.322500 8.189326 7.630367 8.475188 35 H 6.201062 4.735795 7.148500 5.915640 7.027953 36 H 7.666701 6.401567 8.731060 7.638399 8.720943 37 H 6.497548 5.640446 7.608558 6.886916 7.780725 38 H 6.924814 5.149692 7.760974 6.221486 7.457395 39 H 8.772277 6.956583 9.650653 8.027891 9.321813 40 H 11.142446 10.192731 12.370524 11.518847 12.544984 41 H 11.187978 9.439860 12.114737 10.513991 11.810251 42 H 9.236966 8.417067 10.346158 9.618877 10.521088 43 H 2.934375 4.300243 4.263923 5.301914 5.288481 44 H 9.791095 8.146093 10.496863 8.975656 10.125504 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236396 3.322796 0.000000 34 H 9.838755 2.599350 1.779409 0.000000 35 H 8.276776 3.058763 4.259735 4.719459 0.000000 36 H 10.007166 2.497068 4.737583 4.538236 1.776550 37 H 9.099186 2.478859 4.892905 4.857137 1.774753 38 H 8.622247 4.034567 2.556317 3.475372 3.465769 39 H 10.471530 4.284517 4.507676 4.623013 3.500546 40 H 13.903437 4.514607 6.141099 4.682131 6.489097 41 H 12.955061 5.776759 6.575483 6.169365 5.545284 42 H 11.799546 4.751286 3.639660 2.544305 6.733426 43 H 6.629441 5.160916 4.660309 5.261529 5.932037 44 H 11.106883 6.907164 4.771393 5.186528 7.116384 45 H 4.584848 6.835918 5.985254 7.040336 6.638606 46 H 4.601286 5.572671 4.241985 5.787973 3.924598 47 H 2.673354 8.952498 7.710932 9.048761 8.151729 48 H 2.675251 8.047997 6.473118 8.134741 6.157051 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112135 4.660650 2.414701 0.000000 40 H 5.009887 6.209470 6.026409 4.947787 0.000000 41 H 4.499227 6.267752 4.753828 2.497872 4.296042 42 H 6.248800 7.041067 4.525601 5.267605 4.288031 43 H 6.833541 5.631233 6.633601 8.310237 9.343367 44 H 7.179929 8.307799 3.719950 4.594413 6.798933 45 H 7.953383 6.666540 7.480544 9.285831 11.195884 46 H 5.599747 5.074375 4.191364 5.927643 9.422299 47 H 9.703199 8.499254 8.807770 10.712409 13.282492 48 H 7.902943 7.329367 6.275545 7.992190 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055948 0.000000 43 H 10.455582 7.578046 0.000000 44 H 5.572007 4.163240 9.349228 0.000000 45 H 11.632933 9.331803 2.300107 10.314454 0.000000 46 H 8.414613 7.799141 4.763053 7.314000 4.292613 47 H 13.168795 11.199481 4.723374 11.467336 2.457634 48 H 10.448742 9.981469 6.318039 8.882940 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523001558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101259382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1433 724. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000063 -0.000001576 -0.000001043 2 9 0.000000055 -0.000001194 -0.000000407 3 9 -0.000000053 0.000000900 -0.000000276 4 8 -0.000000102 0.000000752 0.000000219 5 7 0.000000066 -0.000000410 0.000001621 6 7 0.000000029 -0.000000158 -0.000000692 7 7 -0.000000260 0.000000035 0.000001695 8 7 -0.000000014 -0.000000549 0.000002510 9 7 -0.000000111 0.000001117 0.000000418 10 6 0.000000054 0.000000059 -0.000000030 11 6 -0.000000000 -0.000000228 -0.000000957 12 6 0.000000040 -0.000000700 0.000000663 13 6 -0.000000014 0.000000274 -0.000000122 14 6 -0.000000028 0.000000580 -0.000001625 15 6 0.000000113 -0.000000758 -0.000000968 16 6 0.000000014 -0.000000362 -0.000000293 17 6 -0.000000082 0.000001146 0.000000019 18 6 -0.000000011 -0.000000617 -0.000000700 19 6 0.000000004 -0.000000161 -0.000000363 20 6 -0.000000071 0.000001377 -0.000000024 21 6 0.000000038 -0.000000833 0.000001886 22 6 0.000000147 -0.000001741 -0.000000928 23 6 -0.000000038 0.000000692 -0.000000217 24 6 0.000000009 -0.000000329 -0.000000464 25 6 0.000000145 0.000000524 0.000002841 26 6 0.000000040 -0.000000816 -0.000000601 27 6 -0.000000060 0.000000492 -0.000000126 28 6 0.000000007 -0.000000467 -0.000000264 29 6 -0.000000156 0.000000880 0.000000059 30 6 -0.000000071 0.000000406 -0.000000005 31 6 0.000000154 0.000000867 0.000000102 32 1 0.000000059 -0.000000718 -0.000001214 33 1 0.000000052 -0.000000734 0.000000804 34 1 0.000000077 -0.000001322 0.000000433 35 1 -0.000000058 0.000001098 -0.000001369 36 1 -0.000000046 0.000000873 -0.000001660 37 1 -0.000000015 0.000000360 -0.000002264 38 1 -0.000000064 0.000000923 0.000000872 39 1 -0.000000063 0.000001665 0.000000180 40 1 0.000000045 -0.000000690 -0.000000502 41 1 -0.000000125 0.000002038 0.000000075 42 1 0.000000102 -0.000001481 0.000001621 43 1 0.000000136 -0.000002160 -0.000000943 44 1 -0.000000054 0.000000763 0.000003108 45 1 0.000000094 -0.000001445 -0.000000928 46 1 -0.000000037 0.000000856 -0.000000009 47 1 0.000000075 -0.000000780 -0.000000495 48 1 -0.000000085 0.000001553 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000861 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 0.000000073 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 45 DE= -1.82D-11 DEPred=-9.23D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00176 0.00291 0.00355 0.00427 0.00603 Eigenvalues --- 0.00797 0.01040 0.01278 0.01501 0.01551 Eigenvalues --- 0.01800 0.01847 0.01996 0.02096 0.02106 Eigenvalues --- 0.02152 0.02163 0.02176 0.02202 0.02209 Eigenvalues --- 0.02214 0.02220 0.02237 0.02246 0.02267 Eigenvalues --- 0.02276 0.02284 0.02289 0.02341 0.02489 Eigenvalues --- 0.02521 0.02605 0.02874 0.02938 0.03859 Eigenvalues --- 0.04916 0.05122 0.05176 0.05567 0.05633 Eigenvalues --- 0.05698 0.05789 0.06269 0.06375 0.06803 Eigenvalues --- 0.08087 0.08139 0.08252 0.09341 0.12423 Eigenvalues --- 0.13846 0.14957 0.15728 0.15950 0.15965 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16025 0.16097 0.16119 0.16375 0.17083 Eigenvalues --- 0.17802 0.19374 0.20255 0.21843 0.22155 Eigenvalues --- 0.22728 0.22808 0.23323 0.24020 0.24086 Eigenvalues --- 0.24443 0.24660 0.24822 0.24968 0.25177 Eigenvalues --- 0.25237 0.25661 0.25925 0.26885 0.27357 Eigenvalues --- 0.28768 0.29446 0.29573 0.31092 0.31458 Eigenvalues --- 0.31972 0.32696 0.33210 0.34176 0.34516 Eigenvalues --- 0.34575 0.34680 0.34839 0.34934 0.35081 Eigenvalues --- 0.35482 0.35492 0.35503 0.35615 0.35652 Eigenvalues --- 0.35757 0.35788 0.36005 0.36078 0.36317 Eigenvalues --- 0.36766 0.40073 0.40834 0.42058 0.42500 Eigenvalues --- 0.43083 0.43539 0.44739 0.45877 0.46351 Eigenvalues --- 0.46802 0.46902 0.47302 0.47770 0.47892 Eigenvalues --- 0.48076 0.49327 0.50126 0.50842 0.52207 Eigenvalues --- 0.52801 0.53593 0.54829 0.56391 0.60964 Eigenvalues --- 0.63886 0.65280 1.27992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.29019513D-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= 1.76191841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 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2.11200 A59 2.24955 -0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.147494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751541 -1.717624 2.594851 2 9 0 -3.548881 -0.960038 1.777147 3 9 0 -6.994223 -0.946755 -1.385118 4 8 0 -0.814734 0.224321 -1.276517 5 7 0 -2.100884 2.015144 0.698657 6 7 0 1.550640 -1.061472 0.252424 7 7 0 -1.835320 2.723421 -0.423122 8 7 0 -3.641087 3.568944 0.632090 9 7 0 8.615201 1.016040 -1.665428 10 6 0 -1.510277 -0.227872 -0.142818 11 6 0 -0.881169 -1.590441 0.278621 12 6 0 -1.349917 0.812068 0.993756 13 6 0 -2.997594 -0.431977 -0.467436 14 6 0 -0.814177 -2.562924 -0.903310 15 6 0 0.483993 -1.421584 0.894128 16 6 0 -3.942758 -0.784136 0.493865 17 6 0 -3.470356 -0.264285 -1.768851 18 6 0 2.651105 -0.991334 1.079922 19 6 0 -5.287149 -0.962642 0.219557 20 6 0 -4.810687 -0.434000 -2.097299 21 6 0 -3.184536 2.525715 1.303084 22 6 0 2.406348 -1.310066 2.386937 23 6 0 -5.698081 -0.780099 -1.091660 24 6 0 3.944749 -0.575513 0.504435 25 6 0 -2.785563 3.642718 -0.415843 26 6 0 5.143221 -0.716470 1.214016 27 6 0 3.977280 -0.024135 -0.781787 28 6 0 6.345921 -0.306960 0.661222 29 6 0 5.175264 0.386784 -1.344839 30 6 0 6.365633 0.248601 -0.623058 31 6 0 7.609861 0.672977 -1.200398 32 1 0 -1.538175 -2.008886 1.046673 33 1 0 -0.293287 1.071673 1.084117 34 1 0 -1.708854 0.423939 1.946037 35 1 0 -0.148191 -2.172058 -1.673134 36 1 0 -1.807152 -2.710102 -1.334777 37 1 0 -0.434986 -3.531415 -0.568758 38 1 0 -0.996059 1.174838 -1.371538 39 1 0 -2.754134 -0.000368 -2.537224 40 1 0 -5.985246 -1.232211 1.001572 41 1 0 -5.166326 -0.301475 -3.111708 42 1 0 -3.592511 2.113104 2.214440 43 1 0 3.089852 -1.315523 3.222830 44 1 0 -2.856077 4.391354 -1.191409 45 1 0 5.145751 -1.161595 2.203032 46 1 0 3.049087 0.078037 -1.331631 47 1 0 7.270687 -0.420542 1.215384 48 1 0 5.193852 0.815640 -2.340361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742497 4.676589 0.000000 4 O 4.605633 4.266513 6.290414 0.000000 5 N 5.066106 3.480164 6.087671 2.960159 0.000000 6 N 2.560480 5.323550 8.701115 3.096114 4.795656 7 N 5.960108 4.620102 6.403898 2.831144 1.352985 8 N 7.148105 4.672401 5.975298 4.776772 2.188824 9 N 9.352007 12.795354 15.734842 9.471100 11.019146 10 C 3.850976 2.894518 5.668665 1.404825 2.467391 11 C 2.836695 3.124048 6.368029 2.390864 3.829409 12 C 3.657728 2.930786 6.372652 2.405412 1.448594 13 C 5.008643 2.370848 4.132818 2.418723 2.855217 14 C 3.924683 4.151229 6.406022 2.812120 5.018030 15 C 1.746906 4.154133 7.832250 3.017846 4.304752 16 C 5.227043 1.353844 3.587264 3.733065 3.357143 17 C 6.243276 3.614462 3.609800 2.744715 3.627650 18 C 2.535912 6.239145 9.955439 4.363790 5.636104 19 C 6.532824 2.334024 2.342933 4.863087 4.387372 20 C 7.389339 4.108552 2.353285 4.132155 4.599860 21 C 5.930201 3.536659 5.813621 4.191267 1.341758 22 C 1.716892 5.996592 10.135637 5.113767 5.849996 23 C 7.487786 3.589080 1.339356 4.989000 4.894737 24 C 3.983821 7.610660 11.107176 5.144337 6.580190 25 C 7.092859 5.155310 6.302029 4.038609 2.088036 26 C 4.711249 8.713729 12.414753 6.525724 7.759147 27 C 4.967392 8.004196 11.026746 4.823887 6.579851 28 C 6.084898 9.978923 13.511340 7.437209 8.760256 29 C 6.286415 9.363302 12.242401 5.992590 7.731090 30 C 6.763062 10.272263 13.434857 7.210081 8.749258 31 C 8.194842 11.664048 14.694793 8.436876 9.985308 32 H 2.779297 2.382564 6.067140 3.302695 4.078060 33 H 3.339784 3.899620 7.421167 2.561739 2.075120 34 H 3.325777 2.308596 6.396134 3.350247 2.059509 35 H 4.385399 4.993809 6.960782 2.518773 5.193367 36 H 4.793110 3.972457 5.478835 3.098246 5.152580 37 H 3.834854 4.670288 7.097218 3.840662 5.928395 38 H 5.210823 4.581355 6.362336 0.972311 2.492481 39 H 6.448016 4.490700 4.494592 2.324035 3.867810 40 H 6.939630 2.571278 2.606877 5.834841 5.072016 41 H 8.342149 5.191410 2.595902 4.751920 5.411335 42 H 5.804306 3.104404 5.821614 4.844618 2.128883 43 H 2.454331 6.803613 11.093140 6.153132 6.663972 44 H 8.041783 6.158709 6.757010 4.640957 3.128744 45 H 4.446546 8.707389 12.660962 7.039560 8.054100 46 H 4.890846 7.367176 10.095600 3.866982 5.864866 47 H 6.788565 10.847565 14.509554 8.485249 9.696695 48 H 7.106889 9.825593 12.351830 6.130621 7.992972 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966988 2.255920 0.000000 9 N 7.609352 10.661701 12.728413 0.000000 10 C 3.196924 2.982340 4.422289 10.314600 0.000000 11 C 2.488813 4.473505 5.861854 10.037635 1.558840 12 C 3.531707 2.428256 3.602864 10.315834 1.548867 13 C 4.647676 3.362942 4.198857 11.763883 1.535951 14 C 3.030254 5.405438 6.924498 10.114493 2.552523 15 C 1.295839 4.929039 6.479993 8.866221 2.545058 16 C 5.505690 4.193461 4.365709 12.868780 2.575220 17 C 5.470965 3.662064 4.526291 12.153626 2.547002 18 C 1.378657 6.015526 7.783853 6.865634 4.403984 19 C 6.838582 5.090699 4.838902 14.168404 3.864707 20 C 6.810389 4.650266 4.984083 13.510869 3.841248 21 C 6.032718 2.199831 1.321740 12.260708 3.532140 22 C 2.313046 6.492858 7.965908 7.770604 4.786519 23 C 7.377648 5.257615 5.110452 14.436945 4.329314 24 C 2.455896 6.719563 8.645098 5.390220 5.504281 25 C 6.432623 1.322165 1.354816 11.765981 4.084405 26 C 3.735013 7.950667 9.791193 4.831918 6.807993 27 C 2.834474 6.439257 8.541005 4.834573 5.528388 28 C 4.871460 8.791571 10.712787 3.509025 7.897632 29 C 4.217415 7.446994 9.579271 3.511681 6.820493 30 C 5.066253 8.568568 10.617651 2.595390 7.904912 31 C 6.467856 9.696387 11.761312 1.159592 9.225342 32 H 3.327042 4.964204 5.975475 10.936028 2.141887 33 H 2.939743 2.716230 4.201006 9.323317 2.162234 34 H 3.962205 3.304016 3.918040 10.953510 2.197181 35 H 2.797714 5.326786 7.104469 9.325291 2.824360 36 H 4.063491 5.509544 6.830688 11.073342 2.769543 37 H 3.273785 6.411327 7.882652 10.187635 3.500153 38 H 3.758192 2.000490 4.091753 9.617063 1.934365 39 H 5.238240 3.568287 4.855021 11.447921 2.707788 40 H 7.574956 5.907508 5.355622 15.011348 4.726909 41 H 7.550670 5.241573 5.596653 13.919700 4.710246 42 H 6.354482 3.227528 2.150735 12.856327 3.920781 43 H 3.355149 7.339166 8.710654 7.736972 5.802738 44 H 7.158010 2.101002 2.148895 11.966940 4.924222 45 H 4.091420 8.409838 10.102196 5.634195 7.118817 46 H 2.460296 5.628577 7.797503 5.654458 4.721722 47 H 5.835839 9.771825 11.632843 3.488634 8.887472 48 H 4.849647 7.531580 9.719685 3.493040 7.131862 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081921 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173292 3.085544 1.393359 3.860596 4.490286 17 C 3.557347 3.645106 1.394742 3.617761 4.905881 18 C 3.671236 4.389517 5.883451 4.290837 2.217207 19 C 4.450873 4.387571 2.448597 4.881517 5.828529 20 C 4.735342 4.804606 2.437983 4.682950 6.160973 21 C 4.826775 2.529446 3.452192 6.031668 5.404305 22 C 3.915530 4.533645 6.174227 4.771495 2.436466 23 C 5.073162 5.078434 2.793470 5.202544 6.524791 24 C 4.936654 5.495298 7.011510 5.345926 3.583926 25 C 5.612036 3.472841 4.080534 6.529470 6.168725 26 C 6.158901 6.674262 8.317517 6.586581 4.723126 27 C 5.213665 5.677218 6.993856 5.423861 4.118811 28 C 7.350139 7.783876 9.412267 7.668385 5.971502 29 C 6.574604 6.944629 8.260497 6.690973 5.503743 30 C 7.530687 7.903246 9.389219 7.715756 6.299608 31 C 8.911125 9.225577 10.690007 9.029049 7.717008 32 H 1.093918 2.827724 2.628511 2.152572 2.111246 33 H 2.842759 1.091800 3.461439 4.175104 2.618509 34 H 2.742820 1.089183 2.866757 4.223811 3.053039 35 H 2.164460 4.178691 3.549745 1.090386 2.748400 36 H 2.171207 4.246977 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222265 2.418973 2.721286 3.771363 3.750359 39 H 3.737019 3.885833 2.128281 3.605524 4.927422 40 H 5.167455 5.066105 3.424095 5.669157 6.472902 41 H 5.614120 5.714875 3.422368 5.378883 7.016229 42 H 4.981466 2.865657 3.744839 6.269349 5.554739 43 H 4.951056 5.404347 7.173264 5.815710 3.496370 44 H 6.468625 4.455867 4.879414 7.253574 7.021094 45 H 6.341217 6.895751 8.601035 6.865407 4.849001 46 H 4.563293 5.029658 6.129380 4.699249 3.712489 47 H 8.288482 8.711099 10.405268 8.628075 6.867642 48 H 7.039472 7.344198 8.494950 7.041038 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790905 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490681 4.159637 6.817194 4.214695 4.792378 22 C 6.646162 7.273231 1.367401 8.000509 8.541748 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890272 7.761989 1.475672 9.244402 9.134917 25 C 4.665159 4.190972 7.298569 5.279300 4.852633 26 C 9.114725 9.126646 2.510811 10.480561 10.494040 27 C 8.058032 7.516598 2.481970 9.365528 8.895331 28 C 10.301098 10.112684 3.780918 11.659901 11.493280 29 C 9.374978 8.680462 3.761656 10.664444 10.047840 30 C 10.420028 9.915774 4.270281 11.745826 11.293780 31 C 11.766763 11.134308 5.706054 13.077629 12.501993 32 H 2.754564 3.834596 4.311217 3.979139 4.803556 33 H 4.136552 4.474146 3.595199 5.461187 5.726724 34 H 2.925504 4.168565 4.665018 4.208032 5.167784 35 H 4.584861 3.832172 4.099937 5.608373 4.993959 36 H 3.407945 2.989429 5.353596 4.192844 3.844905 37 H 4.580521 4.618206 4.323669 5.546487 5.574690 38 H 4.000043 2.889824 4.899363 5.051124 4.203150 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387779 4.640420 7.064517 4.038758 5.153909 43 H 7.562223 8.310133 2.211256 8.906083 9.565530 44 H 5.550380 4.731358 8.028781 6.047000 5.284427 45 H 9.255523 9.529864 2.741099 10.621636 10.869815 46 H 7.277477 6.543049 2.667870 8.542952 7.913563 47 H 11.242514 11.148994 4.656682 12.608916 12.527315 48 H 9.698956 8.749935 4.629152 10.934662 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866290 0.000000 23 C 4.793862 8.835343 0.000000 24 C 7.815508 2.539697 9.776173 0.000000 25 C 2.088440 7.703349 5.338614 7.996092 0.000000 26 C 8.937070 3.036211 11.083954 1.399896 9.193725 27 C 7.882894 3.763278 9.709795 1.399801 7.701673 28 C 9.963214 4.416396 12.180084 2.421225 10.007199 29 C 9.026227 4.946953 10.938709 2.420743 8.650948 30 C 10.005049 5.212049 12.116560 2.794832 9.762549 31 C 11.234725 6.624045 13.387479 4.230630 10.839729 32 H 4.831031 4.224207 4.836032 5.693070 5.969553 33 H 3.243687 3.828583 6.113499 4.583689 3.882215 34 H 2.647355 4.487322 5.156670 5.919489 4.135011 35 H 6.336114 4.873693 5.751256 4.903358 6.507544 36 H 6.022398 5.793518 4.350097 6.404962 6.493077 37 H 6.910328 4.663015 5.961823 5.391770 7.550945 38 H 3.710512 5.645995 5.099915 5.567278 3.194700 39 H 4.616742 7.252120 3.371122 7.379534 4.215842 40 H 4.696477 8.505537 2.160668 9.964096 6.000997 41 H 5.604541 9.412638 2.142998 9.806288 5.337825 42 H 1.080399 6.908991 4.871791 8.183096 3.147900 43 H 7.603189 1.079780 9.804554 2.944170 8.505563 44 H 3.132249 8.544230 5.901768 8.590511 1.080246 45 H 9.154225 2.749580 11.339719 2.161279 9.635645 46 H 7.196590 4.020907 8.792437 2.144872 6.898461 47 H 10.862771 5.081887 13.177279 3.404604 10.968096 48 H 9.294967 5.885249 11.078802 3.404179 8.681428 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807305 6.140256 8.074906 7.518566 8.387756 33 H 5.724504 4.787498 6.794008 6.022786 6.923374 34 H 6.984792 6.322493 8.189283 7.630355 8.475160 35 H 6.201081 4.735776 7.148517 5.915625 7.027955 36 H 7.666721 6.401552 8.731078 7.638386 8.720946 37 H 6.497584 5.640433 7.608592 6.886907 7.780739 38 H 6.924802 5.149703 7.760960 6.221492 7.457389 39 H 8.772275 6.956583 9.650651 8.027890 9.321811 40 H 11.142437 10.192730 12.370514 11.518844 12.544977 41 H 11.187979 9.439861 12.114738 10.513991 11.810252 42 H 9.236901 8.417060 10.346092 9.618863 10.521046 43 H 2.934369 4.300252 4.263921 5.301923 5.288486 44 H 9.791052 8.146109 10.496816 8.975664 10.125481 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236365 3.322800 0.000000 34 H 9.838725 2.599351 1.779409 0.000000 35 H 8.276779 3.058763 4.259728 4.719457 0.000000 36 H 10.007168 2.497069 4.737580 4.538239 1.776550 37 H 9.099200 2.478858 4.892903 4.857135 1.774753 38 H 8.622239 4.034567 2.556320 3.475375 3.465768 39 H 10.471527 4.284509 4.507677 4.623016 3.500547 40 H 13.903429 4.514609 6.141099 4.682134 6.489113 41 H 12.955061 5.776752 6.575485 6.169370 5.545292 42 H 11.799501 4.751292 3.639655 2.544304 6.733438 43 H 6.629446 5.160916 4.660303 5.261512 5.932035 44 H 11.106856 6.907166 4.771393 5.186527 7.116395 45 H 4.584847 6.835930 5.985197 7.040282 6.638638 46 H 4.601286 5.572661 4.242006 5.787984 3.924556 47 H 2.673355 8.952505 7.710877 9.048710 8.151754 48 H 2.675252 8.047989 6.473121 8.134739 6.157024 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968876 4.807085 0.000000 39 H 3.112122 4.660643 2.414697 0.000000 40 H 5.009906 6.209482 6.026402 4.947787 0.000000 41 H 4.499224 6.267750 4.753822 2.497873 4.296042 42 H 6.248820 7.041075 4.525609 5.267632 4.288048 43 H 6.833542 5.631235 6.633610 8.310236 9.343358 44 H 7.179935 8.307805 3.719958 4.594435 6.798922 45 H 7.953416 6.666595 7.480527 9.285830 11.195874 46 H 5.599713 5.074336 4.191392 5.927645 9.422302 47 H 9.703225 8.499299 8.807751 10.712406 13.282480 48 H 7.902918 7.329343 6.275558 7.992190 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055983 0.000000 43 H 10.455580 7.578015 0.000000 44 H 5.572023 4.163240 9.349225 0.000000 45 H 11.632936 9.331720 2.300087 10.314393 0.000000 46 H 8.414613 7.799163 4.763065 7.314050 4.292613 47 H 13.168796 11.199399 4.723368 11.467272 2.457633 48 H 10.448741 9.981472 6.318051 8.882970 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525694025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103952125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2621 2174. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000181 -0.000001936 -0.000001194 2 9 0.000000124 -0.000001232 -0.000000436 3 9 -0.000000202 0.000000875 -0.000000326 4 8 0.000000043 0.000000922 0.000000234 5 7 -0.000000246 -0.000000534 0.000001409 6 7 0.000000009 -0.000000227 -0.000000693 7 7 0.000000171 0.000000572 0.000002220 8 7 0.000000175 -0.000000319 0.000002671 9 7 -0.000000171 0.000001052 0.000000408 10 6 -0.000000109 0.000000145 0.000000020 11 6 0.000000138 -0.000000223 -0.000001011 12 6 0.000000042 -0.000000736 0.000000559 13 6 -0.000000048 0.000000256 0.000000017 14 6 -0.000000079 0.000000679 -0.000001523 15 6 -0.000000074 -0.000000425 -0.000000811 16 6 0.000000127 -0.000000329 -0.000000347 17 6 -0.000000022 0.000001177 0.000000040 18 6 0.000000190 -0.000000920 -0.000000700 19 6 -0.000000161 -0.000000174 -0.000000487 20 6 -0.000000183 0.000001335 -0.000000053 21 6 0.000000140 -0.000001045 0.000001910 22 6 0.000000011 -0.000001309 -0.000000898 23 6 0.000000210 0.000000701 -0.000000064 24 6 0.000000064 -0.000000371 -0.000000494 25 6 -0.000000156 -0.000000038 0.000002253 26 6 -0.000000023 -0.000000778 -0.000000721 27 6 -0.000000031 0.000000506 0.000000065 28 6 0.000000003 -0.000000402 -0.000000563 29 6 0.000000004 0.000000921 0.000000126 30 6 -0.000000125 0.000000320 0.000000077 31 6 0.000000130 0.000000915 0.000000168 32 1 0.000000041 -0.000000783 -0.000001164 33 1 0.000000057 -0.000000722 0.000000785 34 1 0.000000057 -0.000001297 0.000000419 35 1 -0.000000076 0.000001077 -0.000001377 36 1 -0.000000075 0.000000863 -0.000001686 37 1 -0.000000003 0.000000344 -0.000002288 38 1 0.000000003 0.000000879 0.000000928 39 1 -0.000000165 0.000001664 0.000000169 40 1 0.000000085 -0.000000699 -0.000000511 41 1 -0.000000115 0.000002047 0.000000088 42 1 0.000000044 -0.000001519 0.000001638 43 1 0.000000129 -0.000002141 -0.000000935 44 1 -0.000000091 0.000000797 0.000003108 45 1 0.000000106 -0.000001535 -0.000000887 46 1 -0.000000087 0.000000914 -0.000000043 47 1 0.000000052 -0.000000842 -0.000000518 48 1 -0.000000095 0.000001576 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000867 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 0.000000079 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 46 DE= 4.05D-11 DEPred=-2.15D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00151 0.00297 0.00333 0.00417 0.00592 Eigenvalues --- 0.00782 0.01040 0.01244 0.01498 0.01568 Eigenvalues --- 0.01819 0.01848 0.01989 0.02098 0.02107 Eigenvalues --- 0.02152 0.02163 0.02183 0.02204 0.02210 Eigenvalues --- 0.02215 0.02227 0.02236 0.02252 0.02267 Eigenvalues --- 0.02275 0.02284 0.02289 0.02341 0.02505 Eigenvalues --- 0.02521 0.02666 0.02880 0.02946 0.03861 Eigenvalues --- 0.04904 0.05079 0.05156 0.05551 0.05633 Eigenvalues --- 0.05699 0.05804 0.06366 0.06413 0.06817 Eigenvalues --- 0.08092 0.08153 0.08258 0.09351 0.12434 Eigenvalues --- 0.14179 0.14969 0.15667 0.15946 0.15960 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16025 0.16080 0.16126 0.16370 0.17112 Eigenvalues --- 0.17704 0.19347 0.20347 0.21945 0.22253 Eigenvalues --- 0.22767 0.22953 0.23323 0.23965 0.24112 Eigenvalues --- 0.24399 0.24662 0.24813 0.24960 0.25157 Eigenvalues --- 0.25199 0.25691 0.25927 0.26895 0.27394 Eigenvalues --- 0.28759 0.29588 0.29731 0.31098 0.31464 Eigenvalues --- 0.32145 0.32682 0.33254 0.34182 0.34517 Eigenvalues --- 0.34576 0.34680 0.34854 0.34934 0.35086 Eigenvalues --- 0.35482 0.35499 0.35505 0.35620 0.35658 Eigenvalues --- 0.35764 0.35797 0.36007 0.36079 0.36329 Eigenvalues --- 0.36759 0.40093 0.40776 0.42047 0.42499 Eigenvalues --- 0.43185 0.43573 0.44858 0.45910 0.46467 Eigenvalues --- 0.46825 0.46964 0.47282 0.47784 0.47901 Eigenvalues --- 0.48070 0.49466 0.50181 0.50836 0.52265 Eigenvalues --- 0.52808 0.53584 0.54821 0.56444 0.61026 Eigenvalues --- 0.63840 0.65290 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.11748423D-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: 0.41672 0.58328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.475053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717610 2.594857 2 9 0 -3.548881 -0.960044 1.777147 3 9 0 -6.994222 -0.946764 -1.385119 4 8 0 -0.814733 0.224322 -1.276514 5 7 0 -2.100889 2.015146 0.698653 6 7 0 1.550641 -1.061470 0.252426 7 7 0 -1.835321 2.723422 -0.423126 8 7 0 -3.641092 3.568945 0.632076 9 7 0 8.615205 1.016032 -1.665430 10 6 0 -1.510278 -0.227871 -0.142815 11 6 0 -0.881168 -1.590438 0.278627 12 6 0 -1.349922 0.812072 0.993756 13 6 0 -2.997594 -0.431979 -0.467435 14 6 0 -0.814176 -2.562924 -0.903302 15 6 0 0.483994 -1.421577 0.894132 16 6 0 -3.942757 -0.784142 0.493866 17 6 0 -3.470356 -0.264287 -1.768850 18 6 0 2.651107 -0.991330 1.079923 19 6 0 -5.287148 -0.962650 0.219556 20 6 0 -4.810686 -0.434004 -2.097299 21 6 0 -3.184544 2.525718 1.303073 22 6 0 2.406350 -1.310052 2.386941 23 6 0 -5.698081 -0.780107 -1.091660 24 6 0 3.944751 -0.575513 0.504435 25 6 0 -2.785564 3.642718 -0.415854 26 6 0 5.143227 -0.716501 1.214002 27 6 0 3.977278 -0.024105 -0.781775 28 6 0 6.345928 -0.306993 0.661208 29 6 0 5.175263 0.386812 -1.344827 30 6 0 6.365636 0.248597 -0.623059 31 6 0 7.609864 0.672971 -1.200399 32 1 0 -1.538173 -2.008883 1.046680 33 1 0 -0.293293 1.071678 1.084121 34 1 0 -1.708863 0.423944 1.946037 35 1 0 -0.148192 -2.172058 -1.673128 36 1 0 -1.807152 -2.710104 -1.334767 37 1 0 -0.434982 -3.531413 -0.568749 38 1 0 -0.996056 1.174838 -1.371535 39 1 0 -2.754134 -0.000368 -2.537222 40 1 0 -5.985245 -1.232221 1.001571 41 1 0 -5.166325 -0.301479 -3.111708 42 1 0 -3.592523 2.113108 2.214428 43 1 0 3.089854 -1.315502 3.222833 44 1 0 -2.856075 4.391352 -1.191421 45 1 0 5.145759 -1.161651 2.203007 46 1 0 3.049082 0.078091 -1.331609 47 1 0 7.270696 -0.420601 1.215360 48 1 0 5.193847 0.815691 -2.340340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605630 4.266513 6.290415 0.000000 5 N 5.066105 3.480170 6.087670 2.960158 0.000000 6 N 2.560480 5.323551 8.701115 3.096113 4.795661 7 N 5.960104 4.620109 6.403902 2.831143 1.352985 8 N 7.148105 4.672412 5.975299 4.776770 2.188824 9 N 9.352006 12.795358 15.734845 9.471103 11.019155 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368029 2.390864 3.829409 12 C 3.657726 2.930787 6.372651 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855216 14 C 3.924684 4.151222 6.406020 2.812121 5.018029 15 C 1.746906 4.154132 7.832251 3.017844 4.304753 16 C 5.227043 1.353844 3.587265 3.733065 3.357146 17 C 6.243277 3.614462 3.609800 2.744716 3.627647 18 C 2.535912 6.239146 9.955440 4.363789 5.636109 19 C 6.532825 2.334024 2.342933 4.863088 4.387374 20 C 7.389340 4.108552 2.353286 4.132157 4.599857 21 C 5.930203 3.536668 5.813619 4.191265 1.341758 22 C 1.716892 5.996593 10.135639 5.113764 5.849997 23 C 7.487787 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610663 11.107177 5.144337 6.580198 25 C 7.092856 5.155319 6.302033 4.038607 2.088036 26 C 4.711249 8.713735 12.414754 6.525727 7.759169 27 C 4.967390 8.004195 11.026746 4.823884 6.579842 28 C 6.084898 9.978929 13.511342 7.437212 8.760277 29 C 6.286413 9.363302 12.242402 5.992589 7.731084 30 C 6.763061 10.272266 13.434859 7.210083 8.749267 31 C 8.194841 11.664052 14.694795 8.436879 9.985317 32 H 2.779296 2.382560 6.067142 3.302696 4.078061 33 H 3.339780 3.899620 7.421167 2.561740 2.075120 34 H 3.325780 2.308596 6.396130 3.350247 2.059509 35 H 4.385401 4.993803 6.960777 2.518773 5.193366 36 H 4.793111 3.972448 5.478832 3.098248 5.152579 37 H 3.834857 4.670282 7.097217 3.840662 5.928395 38 H 5.210817 4.581357 6.362340 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867805 40 H 6.939631 2.571278 2.606877 5.834842 5.072019 41 H 8.342150 5.191410 2.595902 4.751921 5.411330 42 H 5.804311 3.104413 5.821608 4.844617 2.128883 43 H 2.454332 6.803614 11.093142 6.153128 6.663972 44 H 8.041780 6.158719 6.757016 4.640955 3.128744 45 H 4.446546 8.707397 12.660962 7.039563 8.054131 46 H 4.890845 7.367171 10.095601 3.866974 5.864840 47 H 6.788565 10.847574 14.509557 8.485254 9.696724 48 H 7.106887 9.825591 12.351831 6.130618 7.992956 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661706 12.728422 0.000000 10 C 3.196926 2.982340 4.422289 10.314604 0.000000 11 C 2.488813 4.473505 5.861855 10.037636 1.558840 12 C 3.531713 2.428256 3.602864 10.315843 1.548867 13 C 4.647678 3.362944 4.198858 11.763887 1.535951 14 C 3.030252 5.405437 6.924497 10.114493 2.552522 15 C 1.295839 4.929037 6.479994 8.866221 2.545058 16 C 5.505691 4.193467 4.365715 12.868784 2.575219 17 C 5.470966 3.662064 4.526286 12.153629 2.547002 18 C 1.378657 6.015527 7.783858 6.865634 4.403985 19 C 6.838583 5.090705 4.838908 14.168407 3.864707 20 C 6.810390 4.650268 4.984079 13.510872 3.841248 21 C 6.032724 2.199831 1.321740 12.260719 3.532140 22 C 2.313046 6.492854 7.965910 7.770602 4.786519 23 C 7.377649 5.257619 5.110452 14.436948 4.329314 24 C 2.455896 6.719566 8.645105 5.390219 5.504283 25 C 6.432625 1.322165 1.354816 11.765987 4.084404 26 C 3.735010 7.950685 9.791218 4.831918 6.807999 27 C 2.834477 6.439242 8.540992 4.834573 5.528387 28 C 4.871458 8.791588 10.712811 3.509026 7.897638 29 C 4.217418 7.446983 9.579260 3.511681 6.820493 30 C 5.066254 8.568572 10.617659 2.595390 7.904915 31 C 6.467857 9.696392 11.761320 1.159592 9.225346 32 H 3.327041 4.964205 5.975478 10.936029 2.141887 33 H 2.939750 2.716230 4.201006 9.323329 2.162234 34 H 3.962214 3.304016 3.918040 10.953521 2.197181 35 H 2.797714 5.326784 7.104466 9.325294 2.824358 36 H 4.063490 5.509545 6.830686 11.073344 2.769543 37 H 3.273782 6.411326 7.882652 10.187632 3.500153 38 H 3.758190 2.000488 4.091750 9.617065 1.934365 39 H 5.238241 3.568284 4.855012 11.447923 2.707789 40 H 7.574956 5.907516 5.355630 15.011351 4.726909 41 H 7.550670 5.241573 5.596646 13.919702 4.710246 42 H 6.354490 3.227528 2.150735 12.856341 3.920781 43 H 3.355149 7.339160 8.710654 7.736968 5.802737 44 H 7.158011 2.101002 2.148895 11.966943 4.924222 45 H 4.091414 8.409866 10.102233 5.634196 7.118824 46 H 2.460303 5.628544 7.797471 5.654458 4.721717 47 H 5.835836 9.771851 11.632877 3.488634 8.887480 48 H 4.849651 7.531557 9.719662 3.493039 7.131861 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860592 4.490286 17 C 3.557349 3.645104 1.394742 3.617761 4.905882 18 C 3.671236 4.389523 5.883452 4.290836 2.217207 19 C 4.450873 4.387570 2.448597 4.881513 5.828529 20 C 4.735343 4.804604 2.437983 4.682950 6.160974 21 C 4.826776 2.529446 3.452191 6.031667 5.404308 22 C 3.915530 4.533646 6.174227 4.771496 2.436466 23 C 5.073162 5.078433 2.793470 5.202542 6.524792 24 C 4.936655 5.495306 7.011511 5.345925 3.583926 25 C 5.612036 3.472841 4.080535 6.529469 6.168724 26 C 6.158898 6.674281 8.317521 6.586570 4.723124 27 C 5.213669 5.677214 6.993855 5.423873 4.118813 28 C 7.350137 7.783893 9.412272 7.668376 5.971500 29 C 6.574608 6.944627 8.260498 6.690983 5.503745 30 C 7.530688 7.903255 9.389222 7.715756 6.299608 31 C 8.911126 9.225586 10.690011 9.029049 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175105 2.618510 34 H 2.742822 1.089183 2.866755 4.223811 3.053044 35 H 2.164460 4.178691 3.549742 1.090386 2.748401 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771364 3.750356 39 H 3.737022 3.885831 2.128282 3.605527 4.927424 40 H 5.167453 5.066104 3.424094 5.669151 6.472902 41 H 5.614121 5.714872 3.422368 5.378884 7.016230 42 H 4.981468 2.865658 3.744836 6.269348 5.554744 43 H 4.951056 5.404347 7.173264 5.815712 3.496371 44 H 6.468625 4.455867 4.879416 7.253573 7.021093 45 H 6.341210 6.895777 8.601039 6.865387 4.848996 46 H 4.563301 5.029641 6.129377 4.699273 3.712493 47 H 8.288479 8.711122 10.405274 8.628061 6.867639 48 H 7.039478 7.344190 8.494950 7.041055 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490684 4.159631 6.817201 4.214697 4.792372 22 C 6.646163 7.273231 1.367401 8.000510 8.541749 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761991 1.475672 9.244403 9.134918 25 C 4.665165 4.190969 7.298571 5.279307 4.852632 26 C 9.114729 9.126648 2.510811 10.480565 10.494041 27 C 8.058032 7.516599 2.481969 9.365528 8.895332 28 C 10.301103 10.112686 3.780918 11.659905 11.493281 29 C 9.374978 8.680463 3.761655 10.664445 10.047842 30 C 10.420031 9.915777 4.270281 11.745829 11.293782 31 C 11.766766 11.134311 5.706053 13.077632 12.501996 32 H 2.754564 3.834599 4.311216 3.979140 4.803560 33 H 4.136552 4.474146 3.595206 5.461187 5.726723 34 H 2.925502 4.168562 4.665028 4.208029 5.167780 35 H 4.584856 3.832170 4.099937 5.608368 4.993956 36 H 3.407938 2.989431 5.353596 4.192838 3.844906 37 H 4.580517 4.618208 4.323666 5.546483 5.574691 38 H 4.000046 2.889827 4.899360 5.051128 4.203154 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387780 4.640413 7.064527 4.038757 5.153901 43 H 7.562224 8.310133 2.211256 8.906085 9.565531 44 H 5.550388 4.731357 8.028781 6.047009 5.284428 45 H 9.255528 9.529866 2.741097 10.621640 10.869816 46 H 7.277474 6.543048 2.667870 8.542950 7.913563 47 H 11.242520 11.148997 4.656682 12.608921 12.527318 48 H 9.698955 8.749936 4.629152 10.934662 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866294 0.000000 23 C 4.793860 8.835344 0.000000 24 C 7.815517 2.539696 9.776174 0.000000 25 C 2.088440 7.703347 5.338618 7.996096 0.000000 26 C 8.937096 3.036212 11.083956 1.399896 9.193745 27 C 7.882885 3.763274 9.709795 1.399801 7.701657 28 C 9.963239 4.416396 12.180087 2.421225 10.007219 29 C 9.026220 4.946950 10.938710 2.420743 8.650935 30 C 10.005059 5.212047 12.116562 2.794832 9.762554 31 C 11.234736 6.624044 13.387481 4.230630 10.839735 32 H 4.831033 4.224207 4.836034 5.693069 5.969554 33 H 3.243687 3.828583 6.113499 4.583698 3.882214 34 H 2.647355 4.487328 5.156666 5.919500 4.135011 35 H 6.336111 4.873695 5.751252 4.903358 6.507541 36 H 6.022395 5.793519 4.350094 6.404962 6.493076 37 H 6.910329 4.663016 5.961822 5.391766 7.550944 38 H 3.710509 5.645989 5.099919 5.567277 3.194698 39 H 4.616734 7.252121 3.371122 7.379535 4.215835 40 H 4.696481 8.505538 2.160668 9.964097 6.001006 41 H 5.604533 9.412639 2.142998 9.806289 5.337821 42 H 1.080399 6.908999 4.871785 8.183108 3.147900 43 H 7.603191 1.079780 9.804555 2.944168 8.505559 44 H 3.132249 8.544226 5.901773 8.590513 1.080246 45 H 9.154262 2.749585 11.339720 2.161278 9.635678 46 H 7.196563 4.020903 8.792436 2.144873 6.898426 47 H 10.862805 5.081889 13.177282 3.404603 10.968126 48 H 9.294950 5.885245 11.078802 3.404178 8.681402 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074903 7.518569 8.387756 33 H 5.724526 4.787492 6.794029 6.022784 6.923385 34 H 6.984814 6.322492 8.189304 7.630357 8.475172 35 H 6.201071 4.735791 7.148509 5.915638 7.027957 36 H 7.666710 6.401564 8.731069 7.638397 8.720947 37 H 6.497565 5.640446 7.608575 6.886918 7.780735 38 H 6.924808 5.149693 7.760966 6.221485 7.457389 39 H 8.772277 6.956584 9.650653 8.027892 9.321814 40 H 11.142441 10.192729 12.370518 11.518845 12.544980 41 H 11.187979 9.439862 12.114739 10.513993 11.810253 42 H 9.236929 8.417054 10.346119 9.618860 10.521058 43 H 2.934373 4.300246 4.263922 5.301917 5.288482 44 H 9.791071 8.146091 10.496835 8.975648 10.125483 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236376 3.322798 0.000000 34 H 9.838737 2.599351 1.779409 0.000000 35 H 8.276781 3.058763 4.259731 4.719458 0.000000 36 H 10.007170 2.497069 4.737581 4.538238 1.776550 37 H 9.099197 2.478858 4.892904 4.857136 1.774753 38 H 8.622241 4.034567 2.556319 3.475373 3.465768 39 H 10.471530 4.284513 4.507677 4.623013 3.500547 40 H 13.903432 4.514609 6.141098 4.682131 6.489106 41 H 12.955064 5.776756 6.575484 6.169366 5.545290 42 H 11.799514 4.751295 3.639655 2.544304 6.733436 43 H 6.629442 5.160916 4.660301 5.261517 5.932038 44 H 11.106860 6.907168 4.771392 5.186528 7.116391 45 H 4.584848 6.835922 5.985227 7.040311 6.638619 46 H 4.601286 5.572668 4.241985 5.787972 3.924585 47 H 2.673355 8.952501 7.710905 9.048736 8.151741 48 H 2.675252 8.047994 6.473111 8.134734 6.157045 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968880 4.807085 0.000000 39 H 3.112128 4.660647 2.414700 0.000000 40 H 5.009898 6.209477 6.026406 4.947787 0.000000 41 H 4.499226 6.267752 4.753825 2.497873 4.296042 42 H 6.248817 7.041076 4.525607 5.267624 4.288049 43 H 6.833543 5.631237 6.633602 8.310236 9.343360 44 H 7.179935 8.307804 3.719956 4.594429 6.798933 45 H 7.953397 6.666564 7.480537 9.285831 11.195878 46 H 5.599737 5.074365 4.191372 5.927645 9.422299 47 H 9.703211 8.499275 8.807761 10.712408 13.282485 48 H 7.902936 7.329363 6.275546 7.992191 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055973 0.000000 43 H 10.455580 7.578022 0.000000 44 H 5.572021 4.163240 9.349220 0.000000 45 H 11.632934 9.331760 2.300100 10.314424 0.000000 46 H 8.414615 7.799141 4.763057 7.314011 4.292613 47 H 13.168797 11.199435 4.723372 11.467301 2.457633 48 H 10.448744 9.981458 6.318043 8.882940 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523766466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102024593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3062 376. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000135 -0.000001803 -0.000001124 2 9 0.000000090 -0.000001212 -0.000000433 3 9 -0.000000040 0.000000885 -0.000000272 4 8 -0.000000023 0.000000852 0.000000253 5 7 -0.000000031 -0.000000548 0.000001617 6 7 -0.000000104 -0.000000175 -0.000000706 7 7 0.000000114 0.000000397 0.000001873 8 7 0.000000131 -0.000000529 0.000002648 9 7 -0.000000033 0.000001129 0.000000373 10 6 -0.000000022 0.000000086 -0.000000080 11 6 0.000000038 -0.000000243 -0.000000950 12 6 0.000000054 -0.000000746 0.000000645 13 6 0.000000005 0.000000305 -0.000000114 14 6 -0.000000030 0.000000601 -0.000001608 15 6 0.000000135 -0.000000522 -0.000000913 16 6 0.000000011 -0.000000358 -0.000000256 17 6 -0.000000077 0.000001154 0.000000015 18 6 -0.000000067 -0.000000765 -0.000000780 19 6 0.000000020 -0.000000180 -0.000000327 20 6 -0.000000080 0.000001368 -0.000000024 21 6 -0.000000093 -0.000000787 0.000001849 22 6 0.000000086 -0.000001590 -0.000000778 23 6 -0.000000070 0.000000707 -0.000000276 24 6 0.000000093 -0.000000334 -0.000000457 25 6 -0.000000160 0.000000218 0.000002567 26 6 0.000000182 -0.000000777 -0.000000579 27 6 -0.000000023 0.000000536 -0.000000221 28 6 0.000000014 -0.000000337 -0.000000545 29 6 0.000000162 0.000000859 0.000000173 30 6 0.000000073 0.000000452 -0.000000092 31 6 -0.000000373 0.000000693 0.000000355 32 1 0.000000037 -0.000000718 -0.000001196 33 1 0.000000066 -0.000000729 0.000000783 34 1 0.000000068 -0.000001308 0.000000439 35 1 -0.000000074 0.000001092 -0.000001365 36 1 -0.000000044 0.000000870 -0.000001664 37 1 -0.000000019 0.000000367 -0.000002267 38 1 -0.000000063 0.000000876 0.000000901 39 1 -0.000000108 0.000001662 0.000000188 40 1 0.000000037 -0.000000697 -0.000000508 41 1 -0.000000123 0.000002038 0.000000084 42 1 0.000000119 -0.000001496 0.000001593 43 1 0.000000153 -0.000002167 -0.000000928 44 1 -0.000000048 0.000000754 0.000003107 45 1 0.000000072 -0.000001437 -0.000000895 46 1 -0.000000073 0.000000829 -0.000000023 47 1 -0.000000000 -0.000000767 -0.000000495 48 1 -0.000000117 0.000001492 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000860 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 0.000000056 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 47 DE= 5.00D-12 DEPred=-2.48D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00189 0.00290 0.00328 0.00506 0.00593 Eigenvalues --- 0.00817 0.01038 0.01274 0.01504 0.01556 Eigenvalues --- 0.01805 0.01845 0.01993 0.02097 0.02107 Eigenvalues --- 0.02152 0.02163 0.02176 0.02202 0.02209 Eigenvalues --- 0.02214 0.02222 0.02235 0.02255 0.02267 Eigenvalues --- 0.02275 0.02283 0.02289 0.02343 0.02496 Eigenvalues --- 0.02521 0.02659 0.02874 0.02933 0.03861 Eigenvalues --- 0.04909 0.05139 0.05171 0.05570 0.05633 Eigenvalues --- 0.05699 0.05780 0.06227 0.06364 0.06819 Eigenvalues --- 0.08086 0.08121 0.08253 0.09341 0.12429 Eigenvalues --- 0.13928 0.14893 0.15697 0.15950 0.15963 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16010 Eigenvalues --- 0.16026 0.16102 0.16120 0.16373 0.17105 Eigenvalues --- 0.17819 0.19365 0.20193 0.21837 0.22147 Eigenvalues --- 0.22730 0.22806 0.23333 0.24001 0.24083 Eigenvalues --- 0.24438 0.24685 0.24795 0.24964 0.25166 Eigenvalues --- 0.25223 0.25684 0.25922 0.26894 0.27401 Eigenvalues --- 0.28723 0.29509 0.29603 0.31115 0.31483 Eigenvalues --- 0.31965 0.32666 0.33284 0.34169 0.34517 Eigenvalues --- 0.34574 0.34681 0.34844 0.34927 0.35067 Eigenvalues --- 0.35474 0.35493 0.35501 0.35622 0.35660 Eigenvalues --- 0.35775 0.35781 0.36011 0.36073 0.36321 Eigenvalues --- 0.36778 0.39949 0.40887 0.42040 0.42495 Eigenvalues --- 0.43046 0.43549 0.44793 0.45869 0.46466 Eigenvalues --- 0.46839 0.46925 0.47351 0.47786 0.47892 Eigenvalues --- 0.48084 0.49414 0.50186 0.50822 0.52253 Eigenvalues --- 0.52778 0.53587 0.54809 0.56454 0.61072 Eigenvalues --- 0.63756 0.65330 1.27929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.97527987D-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: 0.45230 0.54770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 -0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00407 0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 -0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93293 -0.00000 -0.00002 -0.00000 -0.00002 -2.93295 D90 0.21049 -0.00000 -0.00002 -0.00000 -0.00002 0.21048 D91 0.22424 -0.00000 -0.00002 -0.00000 -0.00002 0.22422 D92 -2.91552 -0.00000 -0.00002 -0.00000 -0.00002 -2.91554 D93 3.14146 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000014 0.000004 NO Predicted change in Energy=-1.786015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717607 2.594857 2 9 0 -3.548881 -0.960055 1.777144 3 9 0 -6.994218 -0.946764 -1.385127 4 8 0 -0.814731 0.224333 -1.276507 5 7 0 -2.100896 2.015146 0.698662 6 7 0 1.550644 -1.061467 0.252427 7 7 0 -1.835322 2.723429 -0.423111 8 7 0 -3.641112 3.568933 0.632076 9 7 0 8.615209 1.016014 -1.665440 10 6 0 -1.510278 -0.227865 -0.142811 11 6 0 -0.881166 -1.590433 0.278628 12 6 0 -1.349927 0.812073 0.993765 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814173 -2.562916 -0.903303 15 6 0 0.483996 -1.421572 0.894133 16 6 0 -3.942757 -0.784146 0.493862 17 6 0 -3.470353 -0.264276 -1.768849 18 6 0 2.651109 -0.991327 1.079923 19 6 0 -5.287146 -0.962656 0.219550 20 6 0 -4.810682 -0.433994 -2.097301 21 6 0 -3.184561 2.525707 1.303074 22 6 0 2.406352 -1.310049 2.386941 23 6 0 -5.698078 -0.780105 -1.091666 24 6 0 3.944754 -0.575513 0.504434 25 6 0 -2.785575 3.642715 -0.415846 26 6 0 5.143228 -0.716483 1.214008 27 6 0 3.977284 -0.024129 -0.781786 28 6 0 6.345929 -0.306979 0.661212 29 6 0 5.175269 0.386785 -1.344840 30 6 0 6.365640 0.248588 -0.623065 31 6 0 7.609869 0.672957 -1.200407 32 1 0 -1.538171 -2.008880 1.046680 33 1 0 -0.293298 1.071682 1.084133 34 1 0 -1.708868 0.423942 1.946044 35 1 0 -0.148190 -2.172048 -1.673129 36 1 0 -1.807150 -2.710096 -1.334769 37 1 0 -0.434979 -3.531406 -0.568753 38 1 0 -0.996053 1.174850 -1.371522 39 1 0 -2.754131 -0.000350 -2.537219 40 1 0 -5.985244 -1.232233 1.001562 41 1 0 -5.166321 -0.301463 -3.111710 42 1 0 -3.592546 2.113090 2.214423 43 1 0 3.089857 -1.315501 3.222834 44 1 0 -2.856084 4.391352 -1.191412 45 1 0 5.145758 -1.161615 2.203021 46 1 0 3.049090 0.078053 -1.331626 47 1 0 7.270696 -0.420573 1.215370 48 1 0 5.193856 0.815645 -2.340360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605628 4.266513 6.290416 0.000000 5 N 5.066106 3.480173 6.087667 2.960157 0.000000 6 N 2.560480 5.323551 8.701115 3.096113 4.795667 7 N 5.960102 4.620114 6.403905 2.831143 1.352985 8 N 7.148108 4.672410 5.975279 4.776763 2.188824 9 N 9.352007 12.795364 15.734844 9.471104 11.019172 10 C 3.850974 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657727 2.930789 6.372650 2.405412 1.448594 13 C 5.008644 2.370847 4.132818 2.418723 2.855214 14 C 3.924684 4.151215 6.406017 2.812123 5.018028 15 C 1.746906 4.154131 7.832252 3.017842 4.304755 16 C 5.227045 1.353844 3.587265 3.733066 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239149 9.955441 4.363787 5.636116 19 C 6.532827 2.334025 2.342933 4.863088 4.387373 20 C 7.389343 4.108552 2.353286 4.132157 4.599852 21 C 5.930207 3.536666 5.813602 4.191259 1.341758 22 C 1.716892 5.996595 10.135640 5.113761 5.850000 23 C 7.487790 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610666 11.107177 5.144337 6.580208 25 C 7.092856 5.155321 6.302024 4.038601 2.088036 26 C 4.711249 8.713737 12.414755 6.525724 7.759170 27 C 4.967391 8.004201 11.026746 4.823887 6.579866 28 C 6.084898 9.978932 13.511342 7.437210 8.760281 29 C 6.286415 9.363309 12.242402 5.992592 7.731109 30 C 6.763062 10.272271 13.434858 7.210084 8.749282 31 C 8.194842 11.664057 14.694794 8.436879 9.985334 32 H 2.779297 2.382555 6.067144 3.302696 4.078059 33 H 3.339779 3.899621 7.421166 2.561740 2.075120 34 H 3.325782 2.308597 6.396128 3.350247 2.059509 35 H 4.385401 4.993797 6.960774 2.518775 5.193366 36 H 4.793111 3.972439 5.478828 3.098251 5.152577 37 H 3.834858 4.670274 7.097215 3.840664 5.928394 38 H 5.210813 4.581359 6.362344 0.972311 2.492477 39 H 6.448019 4.490700 4.494592 2.324037 3.867799 40 H 6.939633 2.571278 2.606877 5.834842 5.072019 41 H 8.342152 5.191410 2.595902 4.751922 5.411325 42 H 5.804317 3.104406 5.821585 4.844611 2.128883 43 H 2.454332 6.803617 11.093144 6.153126 6.663975 44 H 8.041779 6.158721 6.757008 4.640950 3.128744 45 H 4.446546 8.707396 12.660964 7.039559 8.054124 46 H 4.890846 7.367180 10.095601 3.866982 5.864875 47 H 6.788564 10.847575 14.509557 8.485251 9.696724 48 H 7.106888 9.825599 12.351830 6.130624 7.992989 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661719 12.728447 0.000000 10 C 3.196927 2.982341 4.422282 10.314607 0.000000 11 C 2.488813 4.473506 5.861850 10.037635 1.558840 12 C 3.531719 2.428256 3.602863 10.315856 1.548867 13 C 4.647678 3.362947 4.198846 11.763888 1.535951 14 C 3.030251 5.405439 6.924489 10.114487 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505692 4.193471 4.365706 12.868787 2.575219 17 C 5.470967 3.662065 4.526267 12.153627 2.547002 18 C 1.378657 6.015529 7.783867 6.865634 4.403986 19 C 6.838583 5.090710 4.838895 14.168409 3.864707 20 C 6.810390 4.650269 4.984057 13.510869 3.841248 21 C 6.032731 2.199831 1.321740 12.260744 3.532134 22 C 2.313046 6.492853 7.965917 7.770603 4.786519 23 C 7.377649 5.257623 5.110433 14.436947 4.329314 24 C 2.455896 6.719571 8.645119 5.390219 5.504286 25 C 6.432629 1.322165 1.354816 11.766007 4.084400 26 C 3.735012 7.950680 9.791223 4.831918 6.807999 27 C 2.834475 6.439263 8.541021 4.834573 5.528393 28 C 4.871460 8.791587 10.712820 3.509025 7.897639 29 C 4.217417 7.447004 9.579292 3.511681 6.820499 30 C 5.066253 8.568582 10.617681 2.595390 7.904918 31 C 6.467856 9.696404 11.761344 1.159592 9.225349 32 H 3.327041 4.964205 5.975471 10.936028 2.141887 33 H 2.939759 2.716227 4.201008 9.323345 2.162234 34 H 3.962221 3.304016 3.918041 10.953536 2.197181 35 H 2.797711 5.326786 7.104459 9.325286 2.824359 36 H 4.063489 5.509547 6.830674 11.073338 2.769542 37 H 3.273779 6.411328 7.882644 10.187623 3.500153 38 H 3.758189 2.000488 4.091745 9.617067 1.934365 39 H 5.238242 3.568282 4.854992 11.447921 2.707789 40 H 7.574956 5.907521 5.355621 15.011354 4.726909 41 H 7.550671 5.241573 5.596621 13.919698 4.710247 42 H 6.354498 3.227528 2.150735 12.856368 3.920774 43 H 3.355150 7.339159 8.710663 7.736970 5.802737 44 H 7.158013 2.101002 2.148895 11.966962 4.924218 45 H 4.091418 8.409852 10.102229 5.634195 7.118822 46 H 2.460299 5.628578 7.797510 5.654457 4.721727 47 H 5.835838 9.771843 11.632881 3.488634 8.887479 48 H 4.849649 7.531588 9.719703 3.493039 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860587 4.490286 17 C 3.557351 3.645102 1.394742 3.617763 4.905883 18 C 3.671236 4.389529 5.883454 4.290834 2.217207 19 C 4.450871 4.387570 2.448597 4.881508 5.828529 20 C 4.735344 4.804602 2.437983 4.682950 6.160975 21 C 4.826772 2.529446 3.452179 6.031660 5.404310 22 C 3.915530 4.533649 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524792 24 C 4.936654 5.495315 7.011513 5.345922 3.583926 25 C 5.612032 3.472841 4.080528 6.529464 6.168723 26 C 6.158900 6.674282 8.317521 6.586573 4.723125 27 C 5.213667 5.677234 6.993859 5.423861 4.118812 28 C 7.350138 7.783897 9.412272 7.668378 5.971501 29 C 6.574606 6.944647 8.260501 6.690972 5.503744 30 C 7.530687 7.903267 9.389223 7.715751 6.299608 31 C 8.911125 9.225599 10.690012 9.029043 7.717008 32 H 1.093918 2.827722 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175107 2.618512 34 H 2.742822 1.089183 2.866754 4.223811 3.053047 35 H 2.164460 4.178693 3.549739 1.090386 2.748401 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721291 3.771366 3.750353 39 H 3.737025 3.885829 2.128282 3.605532 4.927425 40 H 5.167451 5.066105 3.424095 5.669145 6.472902 41 H 5.614123 5.714871 3.422368 5.378886 7.016231 42 H 4.981462 2.865658 3.744821 6.269339 5.554746 43 H 4.951056 5.404350 7.173265 5.815711 3.496370 44 H 6.468622 4.455866 4.879411 7.253568 7.021091 45 H 6.341213 6.895772 8.601039 6.865397 4.848999 46 H 4.563297 5.029669 6.129382 4.699253 3.712490 47 H 8.288481 8.711122 10.405273 8.628066 6.867640 48 H 7.039475 7.344215 8.494954 7.041038 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490675 4.159614 6.817212 4.214684 4.792353 22 C 6.646165 7.273232 1.367401 8.000512 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761991 1.475672 9.244405 9.134918 25 C 4.665162 4.190957 7.298576 5.279302 4.852619 26 C 9.114730 9.126648 2.510811 10.480566 10.494041 27 C 8.058036 7.516599 2.481970 9.365531 8.895331 28 C 10.301104 10.112686 3.780918 11.659906 11.493281 29 C 9.374982 8.680464 3.761655 10.664448 10.047841 30 C 10.420034 9.915776 4.270281 11.745831 11.293780 31 C 11.766769 11.134309 5.706053 13.077634 12.501994 32 H 2.754563 3.834603 4.311216 3.979139 4.803563 33 H 4.136552 4.474144 3.595214 5.461186 5.726722 34 H 2.925502 4.168561 4.665036 4.208029 5.167779 35 H 4.584851 3.832170 4.099936 5.608363 4.993955 36 H 3.407931 2.989433 5.353595 4.192831 3.844906 37 H 4.580512 4.618210 4.323664 5.546478 5.574692 38 H 4.000048 2.889829 4.899357 5.051131 4.203158 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387765 4.640394 7.064540 4.038738 5.153878 43 H 7.562227 8.310134 2.211256 8.906087 9.565532 44 H 5.550386 4.731345 8.028784 6.047005 5.284416 45 H 9.255528 9.529866 2.741098 10.621640 10.869816 46 H 7.277480 6.543049 2.667870 8.542954 7.913563 47 H 11.242521 11.148996 4.656682 12.608922 12.527317 48 H 9.698961 8.749936 4.629152 10.934665 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793843 8.835345 0.000000 24 C 7.815532 2.539696 9.776175 0.000000 25 C 2.088440 7.703350 5.338608 7.996105 0.000000 26 C 8.937103 3.036211 11.083956 1.399896 9.193745 27 C 7.882914 3.763276 9.709796 1.399801 7.701683 28 C 9.963249 4.416396 12.180087 2.421225 10.007223 29 C 9.026251 4.946952 10.938711 2.420743 8.650962 30 C 10.005080 5.212048 12.116562 2.794832 9.762570 31 C 11.234759 6.624044 13.387481 4.230629 10.839753 32 H 4.831027 4.224207 4.836035 5.693069 5.969550 33 H 3.243690 3.828585 6.113498 4.583710 3.882215 34 H 2.647356 4.487333 5.156665 5.919510 4.135011 35 H 6.336106 4.873695 5.751248 4.903355 6.507536 36 H 6.022384 5.793519 4.350090 6.404960 6.493069 37 H 6.910322 4.663016 5.961820 5.391762 7.550940 38 H 3.710505 5.645983 5.099922 5.567276 3.194693 39 H 4.616718 7.252121 3.371122 7.379534 4.215820 40 H 4.696472 8.505540 2.160668 9.964100 6.001004 41 H 5.604514 9.412639 2.142998 9.806288 5.337806 42 H 1.080399 6.909010 4.871762 8.183126 3.147900 43 H 7.603202 1.079780 9.804557 2.944169 8.505563 44 H 3.132249 8.544227 5.901766 8.590521 1.080246 45 H 9.154260 2.749582 11.339721 2.161279 9.635668 46 H 7.196600 4.020905 8.792437 2.144872 6.898462 47 H 10.862810 5.081888 13.177282 3.404603 10.968124 48 H 9.294988 5.885247 11.078803 3.404178 8.681440 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807303 6.140258 8.074904 7.518567 8.387755 33 H 5.724528 4.787517 6.794034 6.022808 6.923400 34 H 6.984817 6.322511 8.189310 7.630376 8.475185 35 H 6.201075 4.735777 7.148511 5.915625 7.027951 36 H 7.666714 6.401553 8.731071 7.638386 8.720942 37 H 6.497570 5.640429 7.608578 6.886902 7.780728 38 H 6.924802 5.149701 7.760961 6.221493 7.457390 39 H 8.772276 6.956584 9.650651 8.027891 9.321812 40 H 11.142442 10.192733 12.370520 11.518849 12.544982 41 H 11.187979 9.439860 12.114737 10.513990 11.810251 42 H 9.236940 8.417084 10.346134 9.618891 10.521083 43 H 2.934371 4.300250 4.263921 5.301921 5.288485 44 H 9.791068 8.146115 10.496837 8.975675 10.125498 45 H 1.084572 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236392 3.322796 0.000000 34 H 9.838751 2.599349 1.779409 0.000000 35 H 8.276774 3.058763 4.259734 4.719459 0.000000 36 H 10.007164 2.497069 4.737582 4.538236 1.776550 37 H 9.099189 2.478858 4.892905 4.857136 1.774753 38 H 8.622242 4.034567 2.556315 3.475372 3.465770 39 H 10.471528 4.284517 4.507676 4.623012 3.500550 40 H 13.903435 4.514607 6.141099 4.682131 6.489100 41 H 12.955060 5.776759 6.575483 6.169364 5.545290 42 H 11.799540 4.751286 3.639660 2.544306 6.733429 43 H 6.629444 5.160916 4.660303 5.261522 5.932037 44 H 11.106877 6.907164 4.771392 5.186528 7.116387 45 H 4.584847 6.835926 5.985220 7.040308 6.638629 46 H 4.601286 5.572665 4.242021 5.787998 3.924561 47 H 2.673355 8.952503 7.710905 9.048738 8.151746 48 H 2.675251 8.047992 6.473142 8.134758 6.157026 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807087 0.000000 39 H 3.112135 4.660652 2.414702 0.000000 40 H 5.009890 6.209470 6.026409 4.947787 0.000000 41 H 4.499229 6.267755 4.753829 2.497873 4.296042 42 H 6.248802 7.041067 4.525602 5.267606 4.288032 43 H 6.833543 5.631237 6.633597 8.310236 9.343363 44 H 7.179929 8.307800 3.719952 4.594414 6.798932 45 H 7.953407 6.666578 7.480526 9.285831 11.195879 46 H 5.599719 5.074338 4.191388 5.927645 9.422304 47 H 9.703216 8.499282 8.807753 10.712407 13.282486 48 H 7.902920 7.329340 6.275559 7.992190 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455581 7.578036 0.000000 44 H 5.572006 4.163240 9.349222 0.000000 45 H 11.632936 9.331762 2.300093 10.314412 0.000000 46 H 8.414612 7.799177 4.763062 7.314047 4.292613 47 H 13.168796 11.199445 4.723370 11.467297 2.457633 48 H 10.448740 9.981497 6.318048 8.882978 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524407811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102665688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2509 2033. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000063 -0.000001520 -0.000001106 2 9 0.000000026 -0.000001202 -0.000000387 3 9 -0.000000067 0.000000885 -0.000000286 4 8 -0.000000038 0.000000725 0.000000280 5 7 0.000000171 -0.000000312 0.000001518 6 7 0.000000077 -0.000000100 -0.000000677 7 7 -0.000000423 -0.000000021 0.000001898 8 7 -0.000000193 -0.000000492 0.000002398 9 7 -0.000000066 0.000001116 0.000000387 10 6 -0.000000018 0.000000032 0.000000011 11 6 0.000000012 -0.000000193 -0.000001010 12 6 0.000000064 -0.000000631 0.000000717 13 6 -0.000000011 0.000000278 -0.000000132 14 6 -0.000000038 0.000000601 -0.000001590 15 6 -0.000000042 -0.000000853 -0.000000880 16 6 0.000000015 -0.000000365 -0.000000335 17 6 -0.000000032 0.000001160 0.000000092 18 6 0.000000144 -0.000000618 -0.000000623 19 6 -0.000000001 -0.000000175 -0.000000383 20 6 -0.000000122 0.000001364 -0.000000025 21 6 0.000000196 -0.000000997 0.000001864 22 6 0.000000141 -0.000001741 -0.000001028 23 6 0.000000007 0.000000698 -0.000000185 24 6 -0.000000029 -0.000000338 -0.000000493 25 6 0.000000316 0.000000546 0.000002793 26 6 -0.000000031 -0.000000823 -0.000000657 27 6 -0.000000033 0.000000497 -0.000000031 28 6 0.000000037 -0.000000483 -0.000000387 29 6 -0.000000119 0.000000915 0.000000107 30 6 -0.000000030 0.000000411 -0.000000013 31 6 0.000000022 0.000000829 0.000000173 32 1 0.000000101 -0.000000723 -0.000001235 33 1 0.000000020 -0.000000755 0.000000807 34 1 0.000000090 -0.000001302 0.000000404 35 1 -0.000000053 0.000001100 -0.000001386 36 1 -0.000000051 0.000000865 -0.000001663 37 1 -0.000000001 0.000000355 -0.000002276 38 1 -0.000000088 0.000000936 0.000000849 39 1 -0.000000093 0.000001669 0.000000158 40 1 0.000000052 -0.000000696 -0.000000515 41 1 -0.000000120 0.000002042 0.000000075 42 1 0.000000067 -0.000001496 0.000001659 43 1 0.000000126 -0.000002159 -0.000000948 44 1 -0.000000084 0.000000788 0.000003098 45 1 0.000000107 -0.000001492 -0.000000922 46 1 -0.000000046 0.000000914 0.000000003 47 1 0.000000069 -0.000000828 -0.000000515 48 1 -0.000000094 0.000001589 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000052 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 48 DE= -7.46D-11 DEPred=-1.79D-11 R= 4.18D+00 Trust test= 4.18D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00151 0.00300 0.00351 0.00408 0.00592 Eigenvalues --- 0.00777 0.01049 0.01265 0.01495 0.01551 Eigenvalues --- 0.01806 0.01847 0.01992 0.02098 0.02107 Eigenvalues --- 0.02152 0.02163 0.02181 0.02203 0.02210 Eigenvalues --- 0.02214 0.02221 0.02238 0.02253 0.02269 Eigenvalues --- 0.02275 0.02284 0.02290 0.02341 0.02489 Eigenvalues --- 0.02520 0.02649 0.02877 0.03024 0.03858 Eigenvalues --- 0.04914 0.05093 0.05152 0.05553 0.05633 Eigenvalues --- 0.05700 0.05783 0.06382 0.06403 0.06783 Eigenvalues --- 0.08077 0.08156 0.08252 0.09354 0.12437 Eigenvalues --- 0.14231 0.14783 0.15661 0.15947 0.15974 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16025 0.16092 0.16125 0.16349 0.17116 Eigenvalues --- 0.17728 0.19343 0.20236 0.21936 0.22236 Eigenvalues --- 0.22775 0.22972 0.23330 0.23968 0.24152 Eigenvalues --- 0.24393 0.24678 0.24825 0.24955 0.25155 Eigenvalues --- 0.25189 0.25688 0.25926 0.26910 0.27428 Eigenvalues --- 0.28711 0.29585 0.29678 0.31135 0.31499 Eigenvalues --- 0.31962 0.32700 0.33314 0.34178 0.34517 Eigenvalues --- 0.34576 0.34680 0.34860 0.34930 0.35111 Eigenvalues --- 0.35476 0.35498 0.35501 0.35626 0.35654 Eigenvalues --- 0.35768 0.35793 0.36015 0.36077 0.36339 Eigenvalues --- 0.36811 0.40057 0.40855 0.42054 0.42456 Eigenvalues --- 0.43121 0.43533 0.44845 0.45930 0.46441 Eigenvalues --- 0.46817 0.46964 0.47312 0.47781 0.47899 Eigenvalues --- 0.48089 0.49391 0.50133 0.50778 0.52279 Eigenvalues --- 0.52779 0.53579 0.54850 0.56421 0.61091 Eigenvalues --- 0.63715 0.65276 1.27881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.24078725D-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: 0.60334 0.39666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 -0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 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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 0.000007 0.000004 NO Predicted change in Energy=-9.703099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717608 2.594857 2 9 0 -3.548883 -0.960047 1.777146 3 9 0 -6.994219 -0.946765 -1.385127 4 8 0 -0.814732 0.224327 -1.276509 5 7 0 -2.100893 2.015147 0.698659 6 7 0 1.550642 -1.061468 0.252427 7 7 0 -1.835322 2.723425 -0.423118 8 7 0 -3.641102 3.568939 0.632078 9 7 0 8.615206 1.016023 -1.665437 10 6 0 -1.510278 -0.227868 -0.142812 11 6 0 -0.881167 -1.590435 0.278629 12 6 0 -1.349924 0.812073 0.993762 13 6 0 -2.997593 -0.431977 -0.467435 14 6 0 -0.814175 -2.562920 -0.903302 15 6 0 0.483995 -1.421575 0.894133 16 6 0 -3.942758 -0.784143 0.493863 17 6 0 -3.470353 -0.264283 -1.768850 18 6 0 2.651108 -0.991328 1.079923 19 6 0 -5.287148 -0.962652 0.219551 20 6 0 -4.810682 -0.434001 -2.097302 21 6 0 -3.184553 2.525713 1.303075 22 6 0 2.406352 -1.310052 2.386941 23 6 0 -5.698078 -0.780106 -1.091665 24 6 0 3.944753 -0.575513 0.504434 25 6 0 -2.785569 3.642718 -0.415848 26 6 0 5.143227 -0.716491 1.214005 27 6 0 3.977281 -0.024118 -0.781781 28 6 0 6.345928 -0.306985 0.661210 29 6 0 5.175265 0.386797 -1.344834 30 6 0 6.365638 0.248593 -0.623063 31 6 0 7.609866 0.672964 -1.200404 32 1 0 -1.538172 -2.008882 1.046681 33 1 0 -0.293295 1.071680 1.084128 34 1 0 -1.708866 0.423944 1.946042 35 1 0 -0.148192 -2.172053 -1.673128 36 1 0 -1.807151 -2.710100 -1.334767 37 1 0 -0.434981 -3.531409 -0.568750 38 1 0 -0.996055 1.174843 -1.371528 39 1 0 -2.754130 -0.000361 -2.537221 40 1 0 -5.985246 -1.232225 1.001564 41 1 0 -5.166320 -0.301473 -3.111711 42 1 0 -3.592534 2.113099 2.214428 43 1 0 3.089857 -1.315505 3.222833 44 1 0 -2.856080 4.391354 -1.191414 45 1 0 5.145759 -1.161631 2.203015 46 1 0 3.049086 0.078070 -1.331618 47 1 0 7.270696 -0.420584 1.215365 48 1 0 5.193851 0.815666 -2.340351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605628 4.266513 6.290415 0.000000 5 N 5.066106 3.480171 6.087670 2.960158 0.000000 6 N 2.560480 5.323553 8.701115 3.096111 4.795663 7 N 5.960104 4.620110 6.403903 2.831144 1.352985 8 N 7.148107 4.672409 5.975290 4.776768 2.188824 9 N 9.352006 12.795363 15.734842 9.471102 11.019164 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368029 2.390864 3.829410 12 C 3.657727 2.930788 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924684 4.151220 6.406018 2.812121 5.018029 15 C 1.746906 4.154134 7.832251 3.017842 4.304755 16 C 5.227046 1.353844 3.587265 3.733066 3.357146 17 C 6.243278 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239150 9.955440 4.363787 5.636113 19 C 6.532828 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353285 4.132157 4.599856 21 C 5.930205 3.536665 5.813612 4.191263 1.341758 22 C 1.716892 5.996598 10.135641 5.113762 5.850000 23 C 7.487790 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610666 11.107177 5.144336 6.580203 25 C 7.092857 5.155319 6.302030 4.038606 2.088036 26 C 4.711249 8.713738 12.414754 6.525724 7.759169 27 C 4.967391 8.004200 11.026745 4.823884 6.579855 28 C 6.084898 9.978933 13.511341 7.437210 8.760278 29 C 6.286414 9.363307 12.242400 5.992590 7.731097 30 C 6.763062 10.272270 13.434857 7.210082 8.749274 31 C 8.194841 11.664056 14.694793 8.436878 9.985325 32 H 2.779297 2.382560 6.067144 3.302696 4.078061 33 H 3.339779 3.899621 7.421167 2.561740 2.075120 34 H 3.325782 2.308597 6.396131 3.350247 2.059509 35 H 4.385401 4.993801 6.960773 2.518773 5.193366 36 H 4.793111 3.972445 5.478828 3.098250 5.152578 37 H 3.834857 4.670281 7.097215 3.840662 5.928395 38 H 5.210816 4.581357 6.362340 0.972311 2.492479 39 H 6.448017 4.490700 4.494592 2.324037 3.867804 40 H 6.939634 2.571278 2.606877 5.834842 5.072019 41 H 8.342151 5.191410 2.595902 4.751921 5.411330 42 H 5.804314 3.104408 5.821599 4.844614 2.128883 43 H 2.454332 6.803619 11.093144 6.153127 6.663976 44 H 8.041780 6.158718 6.757013 4.640954 3.128744 45 H 4.446546 8.707399 12.660963 7.039560 8.054127 46 H 4.890846 7.367177 10.095599 3.866977 5.864859 47 H 6.788564 10.847576 14.509556 8.485251 9.696723 48 H 7.106888 9.825596 12.351829 6.130620 7.992973 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609352 10.661713 12.728435 0.000000 10 C 3.196926 2.982341 4.422286 10.314605 0.000000 11 C 2.488813 4.473506 5.861853 10.037635 1.558840 12 C 3.531716 2.428256 3.602863 10.315850 1.548867 13 C 4.647677 3.362945 4.198853 11.763886 1.535951 14 C 3.030252 5.405438 6.924493 10.114490 2.552522 15 C 1.295839 4.929038 6.479995 8.866221 2.545058 16 C 5.505692 4.193468 4.365710 12.868785 2.575219 17 C 5.470965 3.662065 4.526279 12.153626 2.547002 18 C 1.378657 6.015529 7.783863 6.865634 4.403986 19 C 6.838583 5.090706 4.838902 14.168408 3.864707 20 C 6.810388 4.650268 4.984071 13.510868 3.841248 21 C 6.032727 2.199831 1.321740 12.260731 3.532137 22 C 2.313046 6.492856 7.965915 7.770603 4.786519 23 C 7.377648 5.257620 5.110444 14.436946 4.329314 24 C 2.455896 6.719569 8.645112 5.390219 5.504284 25 C 6.432626 1.322165 1.354816 11.765997 4.084404 26 C 3.735011 7.950682 9.791220 4.831918 6.807998 27 C 2.834476 6.439254 8.541008 4.834573 5.528390 28 C 4.871459 8.791587 10.712815 3.509025 7.897638 29 C 4.217417 7.446995 9.579277 3.511681 6.820496 30 C 5.066253 8.568578 10.617670 2.595390 7.904917 31 C 6.467856 9.696399 11.761333 1.159592 9.225347 32 H 3.327041 4.964205 5.975475 10.936028 2.141887 33 H 2.939754 2.716229 4.201007 9.323337 2.162234 34 H 3.962217 3.304016 3.918040 10.953529 2.197181 35 H 2.797713 5.326785 7.104463 9.325290 2.824358 36 H 4.063490 5.509546 6.830680 11.073341 2.769543 37 H 3.273781 6.411327 7.882649 10.187627 3.500153 38 H 3.758189 2.000489 4.091749 9.617066 1.934365 39 H 5.238239 3.568284 4.855006 11.447919 2.707789 40 H 7.574957 5.907517 5.355624 15.011353 4.726909 41 H 7.550669 5.241573 5.596637 13.919697 4.710246 42 H 6.354493 3.227528 2.150735 12.856355 3.920778 43 H 3.355149 7.339163 8.710661 7.736969 5.802738 44 H 7.158012 2.101002 2.148895 11.966953 4.924221 45 H 4.091416 8.409859 10.102230 5.634196 7.118823 46 H 2.460301 5.628563 7.797492 5.654457 4.721722 47 H 5.835837 9.771847 11.632878 3.488634 8.887479 48 H 4.849650 7.531574 9.719684 3.493039 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860589 4.490287 17 C 3.557349 3.645104 1.394742 3.617760 4.905882 18 C 3.671236 4.389526 5.883453 4.290835 2.217207 19 C 4.450873 4.387571 2.448597 4.881510 5.828530 20 C 4.735343 4.804604 2.437983 4.682948 6.160974 21 C 4.826774 2.529446 3.452186 6.031664 5.404309 22 C 3.915530 4.533649 6.174229 4.771495 2.436466 23 C 5.073162 5.078433 2.793470 5.202540 6.524792 24 C 4.936655 5.495311 7.011512 5.345923 3.583926 25 C 5.612035 3.472841 4.080533 6.529468 6.168725 26 C 6.158899 6.674281 8.317521 6.586572 4.723124 27 C 5.213668 5.677225 6.993856 5.423866 4.118813 28 C 7.350137 7.783895 9.412271 7.668377 5.971501 29 C 6.574607 6.944638 8.260499 6.690977 5.503744 30 C 7.530687 7.903261 9.389222 7.715753 6.299608 31 C 8.911126 9.225592 10.690011 9.029046 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618511 34 H 2.742822 1.089183 2.866755 4.223811 3.053046 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771365 3.750355 39 H 3.737022 3.885831 2.128282 3.605527 4.927423 40 H 5.167453 5.066105 3.424095 5.669148 6.472903 41 H 5.614122 5.714872 3.422368 5.378883 7.016230 42 H 4.981465 2.865658 3.744830 6.269344 5.554745 43 H 4.951056 5.404350 7.173266 5.815711 3.496371 44 H 6.468625 4.455867 4.879415 7.253572 7.021093 45 H 6.341212 6.895774 8.601039 6.865393 4.848998 46 H 4.563299 5.029656 6.129379 4.699262 3.712492 47 H 8.288480 8.711122 10.405273 8.628064 6.867640 48 H 7.039476 7.344203 8.494951 7.041046 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490679 4.159625 6.817207 4.214691 4.792365 22 C 6.646166 7.273231 1.367401 8.000513 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761989 1.475672 9.244405 9.134916 25 C 4.665164 4.190966 7.298574 5.279305 4.852629 26 C 9.114730 9.126647 2.510811 10.480566 10.494040 27 C 8.058034 7.516597 2.481970 9.365530 8.895330 28 C 10.301104 10.112684 3.780918 11.659906 11.493279 29 C 9.374980 8.680462 3.761655 10.664446 10.047839 30 C 10.420033 9.915774 4.270281 11.745830 11.293779 31 C 11.766767 11.134308 5.706053 13.077633 12.501992 32 H 2.754565 3.834601 4.311216 3.979141 4.803562 33 H 4.136552 4.474145 3.595210 5.461187 5.726723 34 H 2.925503 4.168562 4.665032 4.208031 5.167781 35 H 4.584853 3.832167 4.099937 5.608364 4.993953 36 H 3.407934 2.989430 5.353595 4.192834 3.844904 37 H 4.580515 4.618207 4.323665 5.546481 5.574690 38 H 4.000046 2.889827 4.899359 5.051128 4.203154 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387773 4.640406 7.064534 4.038749 5.153893 43 H 7.562228 8.310133 2.211256 8.906088 9.565532 44 H 5.550386 4.731354 8.028783 6.047007 5.284425 45 H 9.255529 9.529865 2.741098 10.621641 10.869815 46 H 7.277477 6.543047 2.667871 8.542952 7.913561 47 H 11.242521 11.148995 4.656682 12.608922 12.527316 48 H 9.698958 8.749934 4.629152 10.934663 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793854 8.835346 0.000000 24 C 7.815524 2.539696 9.776174 0.000000 25 C 2.088440 7.703350 5.338615 7.996100 0.000000 26 C 8.937099 3.036212 11.083956 1.399896 9.193744 27 C 7.882900 3.763276 9.709795 1.399801 7.701671 28 C 9.963244 4.416396 12.180086 2.421225 10.007220 29 C 9.026236 4.946951 10.938709 2.420743 8.650949 30 C 10.005070 5.212048 12.116561 2.794832 9.762562 31 C 11.234748 6.624044 13.387480 4.230629 10.839744 32 H 4.831030 4.224207 4.836035 5.693069 5.969553 33 H 3.243689 3.828586 6.113499 4.583704 3.882215 34 H 2.647356 4.487332 5.156667 5.919505 4.135011 35 H 6.336109 4.873695 5.751248 4.903357 6.507540 36 H 6.022390 5.793518 4.350091 6.404961 6.493074 37 H 6.910326 4.663015 5.961820 5.391763 7.550943 38 H 3.710508 5.645987 5.099919 5.567276 3.194697 39 H 4.616729 7.252119 3.371122 7.379532 4.215832 40 H 4.696476 8.505542 2.160668 9.964100 6.001004 41 H 5.604527 9.412639 2.142998 9.806286 5.337818 42 H 1.080399 6.909006 4.871776 8.183117 3.147900 43 H 7.603199 1.079780 9.804558 2.944168 8.505563 44 H 3.132249 8.544229 5.901771 8.590517 1.080246 45 H 9.154260 2.749583 11.339721 2.161279 9.635672 46 H 7.196583 4.020905 8.792436 2.144873 6.898446 47 H 10.862807 5.081888 13.177281 3.404603 10.968124 48 H 9.294970 5.885246 11.078801 3.404178 8.681422 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807302 6.140258 8.074904 7.518568 8.387755 33 H 5.724526 4.787506 6.794032 6.022797 6.923393 34 H 6.984815 6.322502 8.189307 7.630367 8.475178 35 H 6.201074 4.735784 7.148511 5.915631 7.027954 36 H 7.666713 6.401558 8.731070 7.638391 8.720944 37 H 6.497568 5.640437 7.608577 6.886909 7.780731 38 H 6.924805 5.149697 7.760964 6.221489 7.457390 39 H 8.772274 6.956581 9.650650 8.027888 9.321810 40 H 11.142443 10.192732 12.370520 11.518847 12.544982 41 H 11.187977 9.439859 12.114735 10.513989 11.810249 42 H 9.236934 8.417070 10.346126 9.618876 10.521071 43 H 2.934372 4.300248 4.263921 5.301919 5.288484 44 H 9.791069 8.146103 10.496835 8.975662 10.125491 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236384 3.322797 0.000000 34 H 9.838744 2.599351 1.779409 0.000000 35 H 8.276778 3.058763 4.259732 4.719458 0.000000 36 H 10.007167 2.497069 4.737581 4.538237 1.776550 37 H 9.099192 2.478858 4.892904 4.857137 1.774753 38 H 8.622241 4.034567 2.556318 3.475373 3.465768 39 H 10.471526 4.284514 4.507677 4.623014 3.500545 40 H 13.903434 4.514610 6.141099 4.682132 6.489103 41 H 12.955059 5.776758 6.575484 6.169367 5.545286 42 H 11.799527 4.751291 3.639658 2.544305 6.733432 43 H 6.629444 5.160916 4.660304 5.261522 5.932037 44 H 11.106868 6.907167 4.771392 5.186528 7.116390 45 H 4.584847 6.835925 5.985223 7.040309 6.638625 46 H 4.601286 5.572666 4.242005 5.787986 3.924572 47 H 2.673355 8.952502 7.710904 9.048737 8.151744 48 H 2.675252 8.047993 6.473128 8.134747 6.157035 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112130 4.660647 2.414699 0.000000 40 H 5.009893 6.209475 6.026406 4.947787 0.000000 41 H 4.499225 6.267751 4.753825 2.497872 4.296042 42 H 6.248810 7.041072 4.525606 5.267618 4.288042 43 H 6.833542 5.631235 6.633602 8.310235 9.343365 44 H 7.179934 8.307804 3.719956 4.594426 6.798932 45 H 7.953403 6.666572 7.480531 9.285829 11.195880 46 H 5.599727 5.074350 4.191381 5.927642 9.422302 47 H 9.703214 8.499279 8.807757 10.712405 13.282487 48 H 7.902928 7.329351 6.275553 7.992188 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055965 0.000000 43 H 10.455580 7.578031 0.000000 44 H 5.572017 4.163240 9.349223 0.000000 45 H 11.632934 9.331760 2.300095 10.314417 0.000000 46 H 8.414611 7.799160 4.763060 7.314031 4.292613 47 H 13.168794 11.199439 4.723370 11.467298 2.457633 48 H 10.448739 9.981478 6.318046 8.882960 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523321416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101579445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2597 192. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000001886 -0.000001099 2 9 0.000000098 -0.000001224 -0.000000455 3 9 -0.000000066 0.000000890 -0.000000283 4 8 -0.000000061 0.000000904 0.000000256 5 7 -0.000000114 -0.000000556 0.000001381 6 7 0.000000024 -0.000000292 -0.000000703 7 7 0.000000290 0.000000494 0.000002106 8 7 0.000000077 -0.000000412 0.000002692 9 7 -0.000000119 0.000001085 0.000000408 10 6 -0.000000021 0.000000095 -0.000000039 11 6 0.000000019 -0.000000207 -0.000000943 12 6 0.000000048 -0.000000693 0.000000624 13 6 -0.000000030 0.000000306 -0.000000051 14 6 -0.000000025 0.000000589 -0.000001598 15 6 0.000000069 -0.000000432 -0.000000919 16 6 0.000000059 -0.000000343 -0.000000289 17 6 -0.000000073 0.000001173 0.000000029 18 6 0.000000020 -0.000000778 -0.000000749 19 6 -0.000000000 -0.000000194 -0.000000374 20 6 -0.000000075 0.000001380 -0.000000037 21 6 0.000000008 -0.000000865 0.000001881 22 6 0.000000072 -0.000001469 -0.000000865 23 6 -0.000000045 0.000000675 -0.000000199 24 6 0.000000029 -0.000000350 -0.000000478 25 6 -0.000000216 -0.000000008 0.000002459 26 6 0.000000025 -0.000000802 -0.000000616 27 6 -0.000000060 0.000000496 -0.000000081 28 6 0.000000022 -0.000000466 -0.000000321 29 6 -0.000000135 0.000000892 0.000000066 30 6 -0.000000099 0.000000381 0.000000015 31 6 0.000000180 0.000000891 0.000000101 32 1 0.000000026 -0.000000729 -0.000001199 33 1 0.000000040 -0.000000730 0.000000789 34 1 0.000000069 -0.000001327 0.000000414 35 1 -0.000000064 0.000001096 -0.000001366 36 1 -0.000000047 0.000000864 -0.000001664 37 1 -0.000000010 0.000000359 -0.000002267 38 1 -0.000000038 0.000000882 0.000000899 39 1 -0.000000119 0.000001681 0.000000179 40 1 0.000000051 -0.000000712 -0.000000513 41 1 -0.000000129 0.000002056 0.000000079 42 1 0.000000065 -0.000001517 0.000001597 43 1 0.000000132 -0.000002135 -0.000000927 44 1 -0.000000049 0.000000770 0.000003112 45 1 0.000000093 -0.000001455 -0.000000915 46 1 -0.000000054 0.000000870 -0.000000006 47 1 0.000000072 -0.000000796 -0.000000510 48 1 -0.000000082 0.000001550 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000054 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 49 DE= 3.82D-11 DEPred=-9.70D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00184 0.00272 0.00300 0.00514 0.00586 Eigenvalues --- 0.00811 0.01037 0.01250 0.01493 0.01547 Eigenvalues --- 0.01807 0.01845 0.01987 0.02099 0.02109 Eigenvalues --- 0.02153 0.02163 0.02179 0.02202 0.02210 Eigenvalues --- 0.02214 0.02223 0.02236 0.02246 0.02270 Eigenvalues --- 0.02275 0.02283 0.02291 0.02336 0.02512 Eigenvalues --- 0.02520 0.02758 0.02889 0.02998 0.03862 Eigenvalues --- 0.04891 0.05102 0.05162 0.05553 0.05632 Eigenvalues --- 0.05700 0.05802 0.06301 0.06385 0.06867 Eigenvalues --- 0.08090 0.08145 0.08234 0.09346 0.12446 Eigenvalues --- 0.14015 0.14952 0.15631 0.15950 0.15958 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16026 0.16087 0.16119 0.16364 0.17101 Eigenvalues --- 0.17680 0.19336 0.20327 0.21886 0.22172 Eigenvalues --- 0.22757 0.22815 0.23331 0.23989 0.24076 Eigenvalues --- 0.24393 0.24695 0.24793 0.24964 0.25151 Eigenvalues --- 0.25190 0.25689 0.25925 0.26885 0.27435 Eigenvalues --- 0.28746 0.29545 0.29651 0.31104 0.31487 Eigenvalues --- 0.32042 0.32649 0.33317 0.34173 0.34517 Eigenvalues --- 0.34574 0.34683 0.34851 0.34927 0.35084 Eigenvalues --- 0.35476 0.35496 0.35501 0.35623 0.35654 Eigenvalues --- 0.35766 0.35788 0.36012 0.36072 0.36334 Eigenvalues --- 0.36832 0.40152 0.40809 0.42058 0.42459 Eigenvalues --- 0.43072 0.43590 0.44809 0.45892 0.46430 Eigenvalues --- 0.46802 0.46956 0.47296 0.47785 0.47899 Eigenvalues --- 0.48085 0.49333 0.50086 0.50812 0.52214 Eigenvalues --- 0.52782 0.53570 0.54825 0.56491 0.61131 Eigenvalues --- 0.63657 0.65306 1.27902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.97527445D-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= 1.83579344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 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2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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-0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.103601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717585 2.594865 2 9 0 -3.548885 -0.960078 1.777137 3 9 0 -6.994210 -0.946767 -1.385148 4 8 0 -0.814728 0.224351 -1.276490 5 7 0 -2.100911 2.015148 0.698680 6 7 0 1.550648 -1.061461 0.252429 7 7 0 -1.835322 2.723443 -0.423082 8 7 0 -3.641153 3.568908 0.632068 9 7 0 8.615220 1.015973 -1.665465 10 6 0 -1.510278 -0.227857 -0.142801 11 6 0 -0.881162 -1.590423 0.278635 12 6 0 -1.349938 0.812077 0.993782 13 6 0 -2.997590 -0.431970 -0.467433 14 6 0 -0.814167 -2.562904 -0.903298 15 6 0 0.484000 -1.421560 0.894139 16 6 0 -3.942756 -0.784157 0.493856 17 6 0 -3.470347 -0.264257 -1.768847 18 6 0 2.651114 -0.991318 1.079925 19 6 0 -5.287144 -0.962671 0.219536 20 6 0 -4.810674 -0.433977 -2.097306 21 6 0 -3.184601 2.525684 1.303068 22 6 0 2.406358 -1.310030 2.386945 23 6 0 -5.698071 -0.780105 -1.091679 24 6 0 3.944760 -0.575513 0.504431 25 6 0 -2.785592 3.642712 -0.415833 26 6 0 5.143233 -0.716468 1.214011 27 6 0 3.977292 -0.024152 -0.781799 28 6 0 6.345935 -0.306975 0.661210 29 6 0 5.175279 0.386750 -1.344859 30 6 0 6.365648 0.248568 -0.623079 31 6 0 7.609878 0.672925 -1.200427 32 1 0 -1.538165 -2.008874 1.046686 33 1 0 -0.293312 1.071691 1.084158 34 1 0 -1.708884 0.423939 1.946056 35 1 0 -0.148183 -2.172033 -1.673122 36 1 0 -1.807143 -2.710085 -1.334765 37 1 0 -0.434972 -3.531394 -0.568749 38 1 0 -0.996047 1.174869 -1.371498 39 1 0 -2.754122 -0.000317 -2.537211 40 1 0 -5.985244 -1.232261 1.001542 41 1 0 -5.166309 -0.301434 -3.111715 42 1 0 -3.592601 2.113053 2.214405 43 1 0 3.089863 -1.315479 3.222837 44 1 0 -2.856095 4.391354 -1.191395 45 1 0 5.145761 -1.161581 2.203032 46 1 0 3.049100 0.078019 -1.331643 47 1 0 7.270701 -0.420557 1.215371 48 1 0 5.193867 0.815591 -2.340388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605619 4.266513 6.290415 0.000000 5 N 5.066098 3.480182 6.087663 2.960155 0.000000 6 N 2.560480 5.323556 8.701115 3.096112 4.795680 7 N 5.960087 4.620129 6.403915 2.831145 1.352986 8 N 7.148106 4.672409 5.975237 4.776749 2.188824 9 N 9.352007 12.795380 15.734841 9.471107 11.019210 10 C 3.850970 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124034 6.368031 2.390865 3.829409 12 C 3.657719 2.930793 6.372647 2.405412 1.448594 13 C 5.008645 2.370848 4.132818 2.418723 2.855213 14 C 3.924688 4.151201 6.406014 2.812128 5.018028 15 C 1.746906 4.154133 7.832254 3.017839 4.304757 16 C 5.227049 1.353844 3.587264 3.733066 3.357150 17 C 6.243281 3.614462 3.609800 2.744716 3.627634 18 C 2.535912 6.239157 9.955443 4.363783 5.636127 19 C 6.532833 2.334025 2.342933 4.863088 4.387375 20 C 7.389347 4.108552 2.353286 4.132157 4.599844 21 C 5.930207 3.536663 5.813565 4.191248 1.341759 22 C 1.716892 5.996603 10.135646 5.113754 5.850002 23 C 7.487796 3.589080 1.339356 4.989001 4.894730 24 C 3.983821 7.610677 11.107178 5.144335 6.580228 25 C 7.092846 5.155329 6.302012 4.038593 2.088036 26 C 4.711249 8.713746 12.414756 6.525720 7.759183 27 C 4.967392 8.004215 11.026745 4.823891 6.579903 28 C 6.084898 9.978943 13.511342 7.437209 8.760301 29 C 6.286415 9.363324 12.242399 5.992597 7.731149 30 C 6.763062 10.272285 13.434857 7.210085 8.749314 31 C 8.194842 11.664073 14.694792 8.436882 9.985369 32 H 2.779299 2.382546 6.067150 3.302697 4.078056 33 H 3.339765 3.899624 7.421164 2.561742 2.075119 34 H 3.325780 2.308602 6.396126 3.350248 2.059509 35 H 4.385403 4.993786 6.960767 2.518781 5.193369 36 H 4.793115 3.972420 5.478822 3.098257 5.152574 37 H 3.834865 4.670257 7.097211 3.840668 5.928394 38 H 5.210798 4.581363 6.362349 0.972311 2.492475 39 H 6.448019 4.490700 4.494592 2.324036 3.867787 40 H 6.939641 2.571279 2.606877 5.834842 5.072024 41 H 8.342157 5.191410 2.595902 4.751921 5.411314 42 H 5.804325 3.104392 5.821531 4.844598 2.128884 43 H 2.454332 6.803627 11.093151 6.153117 6.663977 44 H 8.041766 6.158731 6.757001 4.640942 3.128744 45 H 4.446545 8.707403 12.660966 7.039553 8.054126 46 H 4.890847 7.367195 10.095599 3.866990 5.864920 47 H 6.788564 10.847585 14.509558 8.485248 9.696739 48 H 7.106890 9.825616 12.351826 6.130633 7.993039 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967011 2.255920 0.000000 9 N 7.609351 10.661745 12.728504 0.000000 10 C 3.196932 2.982345 4.422270 10.314617 0.000000 11 C 2.488813 4.473508 5.861839 10.037634 1.558840 12 C 3.531735 2.428255 3.602862 10.315888 1.548868 13 C 4.647681 3.362956 4.198821 11.763893 1.535951 14 C 3.030245 5.405445 6.924472 10.114474 2.552523 15 C 1.295839 4.929035 6.479996 8.866221 2.545058 16 C 5.505695 4.193485 4.365689 12.868796 2.575219 17 C 5.470967 3.662068 4.526225 12.153625 2.547002 18 C 1.378657 6.015529 7.783885 6.865634 4.403989 19 C 6.838585 5.090724 4.838871 14.168415 3.864707 20 C 6.810390 4.650274 4.984009 13.510865 3.841248 21 C 6.032747 2.199831 1.321740 12.260799 3.532122 22 C 2.313046 6.492843 7.965928 7.770604 4.786518 23 C 7.377650 5.257633 5.110394 14.436946 4.329314 24 C 2.455896 6.719579 8.645148 5.390219 5.504291 25 C 6.432636 1.322165 1.354816 11.766047 4.084394 26 C 3.735013 7.950679 9.791248 4.831918 6.808001 27 C 2.834474 6.439289 8.541066 4.834573 5.528403 28 C 4.871460 8.791592 10.712854 3.509025 7.897643 29 C 4.217415 7.447035 9.579344 3.511681 6.820510 30 C 5.066253 8.568601 10.617727 2.595390 7.904927 31 C 6.467856 9.696427 11.761397 1.159592 9.225358 32 H 3.327041 4.964207 5.975459 10.936027 2.141887 33 H 2.939779 2.716220 4.201014 9.323383 2.162235 34 H 3.962239 3.304016 3.918042 10.953571 2.197181 35 H 2.797704 5.326794 7.104445 9.325271 2.824360 36 H 4.063484 5.509554 6.830649 11.073324 2.769542 37 H 3.273772 6.411333 7.882629 10.187605 3.500153 38 H 3.758187 2.000489 4.091733 9.617074 1.934366 39 H 5.238241 3.568278 4.854948 11.447914 2.707789 40 H 7.574959 5.907538 5.355604 15.011363 4.726909 41 H 7.550670 5.241574 5.596566 13.919689 4.710247 42 H 6.354518 3.227529 2.150735 12.856433 3.920758 43 H 3.355150 7.339146 8.710677 7.736972 5.802735 44 H 7.158017 2.101002 2.148895 11.966997 4.924214 45 H 4.091419 8.409840 10.102243 5.634195 7.118822 46 H 2.460296 5.628617 7.797560 5.654458 4.721740 47 H 5.835839 9.771843 11.632911 3.488634 8.887483 48 H 4.849647 7.531631 9.719765 3.493040 7.131882 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173286 3.085546 1.393360 3.860577 4.490288 17 C 3.557355 3.645098 1.394742 3.617768 4.905885 18 C 3.671235 4.389542 5.883456 4.290831 2.217207 19 C 4.450870 4.387571 2.448597 4.881499 5.828531 20 C 4.735349 4.804598 2.437983 4.682954 6.160977 21 C 4.826762 2.529446 3.452154 6.031645 5.404313 22 C 3.915531 4.533652 6.174230 4.771496 2.436466 23 C 5.073163 5.078430 2.793470 5.202536 6.524795 24 C 4.936654 5.495335 7.011516 5.345916 3.583926 25 C 5.612027 3.472839 4.080520 6.529457 6.168721 26 C 6.158901 6.674296 8.317523 6.586572 4.723126 27 C 5.213665 5.677266 6.993864 5.423846 4.118811 28 C 7.350138 7.783916 9.412275 7.668374 5.971501 29 C 6.574604 6.944681 8.260506 6.690956 5.503743 30 C 7.530687 7.903294 9.389228 7.715740 6.299608 31 C 8.911124 9.225629 10.690017 9.029031 7.717008 32 H 1.093918 2.827718 2.628517 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175111 2.618516 34 H 2.742822 1.089183 2.866754 4.223810 3.053054 35 H 2.164460 4.178697 3.549736 1.090386 2.748399 36 H 2.171207 4.246974 2.712791 1.092624 3.446396 37 H 2.164373 4.705784 4.022897 1.092559 2.726893 38 H 3.222264 2.418968 2.721294 3.771371 3.750347 39 H 3.737032 3.885824 2.128281 3.605544 4.927426 40 H 5.167448 5.066106 3.424095 5.669133 6.472904 41 H 5.614129 5.714866 3.422368 5.378893 7.016234 42 H 4.981450 2.865658 3.744788 6.269318 5.554752 43 H 4.951056 5.404352 7.173268 5.815712 3.496371 44 H 6.468617 4.455864 4.879406 7.253563 7.021087 45 H 6.341215 6.895776 8.601040 6.865401 4.849000 46 H 4.563294 5.029709 6.129389 4.699232 3.712489 47 H 8.288482 8.711137 10.405275 8.628064 6.867641 48 H 7.039472 7.344256 8.494960 7.041018 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383653 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129189 2.423696 0.000000 21 C 3.490655 4.159577 6.817233 4.214659 4.792312 22 C 6.646170 7.273232 1.367401 8.000518 8.541752 23 C 2.365390 2.384830 8.629564 1.386173 1.385123 24 C 7.890283 7.761990 1.475672 9.244410 9.134916 25 C 4.665162 4.190936 7.298583 5.279300 4.852597 26 C 9.114735 9.126647 2.510812 10.480570 10.494040 27 C 8.058044 7.516598 2.481970 9.365536 8.895328 28 C 10.301110 10.112684 3.780919 11.659911 11.493278 29 C 9.374991 8.680461 3.761656 10.664453 10.047836 30 C 10.420042 9.915774 4.270281 11.745836 11.293777 31 C 11.766777 11.134307 5.706054 13.077639 12.501989 32 H 2.754562 3.834611 4.311216 3.979141 4.803572 33 H 4.136553 4.474142 3.595229 5.461187 5.726719 34 H 2.925503 4.168558 4.665053 4.208029 5.167775 35 H 4.584842 3.832172 4.099930 5.608354 4.993955 36 H 3.407917 2.989440 5.353591 4.192817 3.844911 37 H 4.580501 4.618216 4.323660 5.546468 5.574697 38 H 4.000053 2.889832 4.899350 5.051137 4.203161 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387732 4.640350 7.064570 4.038695 5.153826 43 H 7.562233 8.310134 2.211256 8.906095 9.565535 44 H 5.550389 4.731328 8.028786 6.047008 5.284399 45 H 9.255532 9.529865 2.741099 10.621644 10.869817 46 H 7.277489 6.543048 2.667870 8.542959 7.913559 47 H 11.242527 11.148995 4.656682 12.608927 12.527315 48 H 9.698970 8.749933 4.629152 10.934671 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 4.793807 8.835350 0.000000 24 C 7.815564 2.539697 9.776176 0.000000 25 C 2.088440 7.703348 5.338597 7.996121 0.000000 26 C 8.937131 3.036211 11.083958 1.399896 9.193754 27 C 7.882960 3.763278 9.709796 1.399801 7.701716 28 C 9.963285 4.416396 12.180088 2.421225 10.007239 29 C 9.026303 4.946953 10.938710 2.420743 8.651003 30 C 10.005127 5.212049 12.116562 2.794832 9.762601 31 C 11.234811 6.624045 13.387480 4.230629 10.839789 32 H 4.831014 4.224209 4.836041 5.693069 5.969545 33 H 3.243697 3.828585 6.113496 4.583734 3.882214 34 H 2.647359 4.487343 5.156663 5.919534 4.135012 35 H 6.336095 4.873693 5.751243 4.903346 6.507532 36 H 6.022361 5.793519 4.350085 6.404953 6.493060 37 H 6.910308 4.663018 5.961817 5.391753 7.550933 38 H 3.710495 5.645970 5.099927 5.567273 3.194686 39 H 4.616681 7.252118 3.371122 7.379530 4.215792 40 H 4.696453 8.505549 2.160668 9.964107 6.001007 41 H 5.604469 9.412641 2.142998 9.806284 5.337778 42 H 1.080399 6.909036 4.871710 8.183166 3.147900 43 H 7.603220 1.079780 9.804563 2.944169 8.505560 44 H 3.132249 8.544221 5.901759 8.590531 1.080246 45 H 9.154277 2.749580 11.339724 2.161279 9.635666 46 H 7.196652 4.020907 8.792437 2.144872 6.898505 47 H 10.862843 5.081887 13.177283 3.404604 10.968136 48 H 9.295048 5.885249 11.078801 3.404179 8.681492 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140257 8.074904 7.518566 8.387755 33 H 5.724543 4.787560 6.794056 6.022852 6.923434 34 H 6.984835 6.322546 8.189333 7.630413 8.475216 35 H 6.201072 4.735758 7.148505 5.915605 7.027937 36 H 7.666712 6.401538 8.731066 7.638370 8.720931 37 H 6.497569 5.640409 7.608572 6.886879 7.780713 38 H 6.924794 5.149709 7.760957 6.221503 7.457394 39 H 8.772272 6.956578 9.650646 8.027884 9.321806 40 H 11.142449 10.192740 12.370527 11.518856 12.544990 41 H 11.187976 9.439854 12.114732 10.513982 11.810243 42 H 9.236978 8.417135 10.346180 9.618950 10.521138 43 H 2.934369 4.300252 4.263921 5.301923 5.288486 44 H 9.791071 8.146143 10.496847 8.975710 10.125523 45 H 1.084571 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236428 3.322791 0.000000 34 H 9.838785 2.599344 1.779409 0.000000 35 H 8.276760 3.058763 4.259743 4.719461 0.000000 36 H 10.007151 2.497069 4.737584 4.538232 1.776550 37 H 9.099172 2.478857 4.892909 4.857135 1.774753 38 H 8.622248 4.034567 2.556312 3.475371 3.465777 39 H 10.471521 4.284527 4.507671 4.623008 3.500559 40 H 13.903443 4.514607 6.141100 4.682132 6.489089 41 H 12.955051 5.776770 6.575479 6.169360 5.545293 42 H 11.799601 4.751269 3.639671 2.544309 6.733413 43 H 6.629446 5.160918 4.660301 5.261532 5.932036 44 H 11.106907 6.907160 4.771390 5.186528 7.116383 45 H 4.584847 6.835928 5.985223 7.040317 6.638632 46 H 4.601286 5.572663 4.242074 5.788038 3.924533 47 H 2.673355 8.952504 7.710921 9.048758 8.151742 48 H 2.675252 8.047990 6.473194 8.134800 6.157000 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968891 4.807091 0.000000 39 H 3.112151 4.660665 2.414701 0.000000 40 H 5.009872 6.209456 6.026415 4.947787 0.000000 41 H 4.499239 6.267764 4.753831 2.497873 4.296042 42 H 6.248770 7.041047 4.525592 5.267564 4.287996 43 H 6.833544 5.631240 6.633582 8.310233 9.343374 44 H 7.179923 8.307795 3.719945 4.594388 6.798940 45 H 7.953411 6.666585 7.480513 9.285828 11.195885 46 H 5.599698 5.074310 4.191406 5.927640 9.422311 47 H 9.703214 8.499281 8.807746 10.712402 13.282494 48 H 7.902899 7.329312 6.275577 7.992183 11.846296 41 42 43 44 45 41 H 0.000000 42 H 6.055894 0.000000 43 H 10.455583 7.578067 0.000000 44 H 5.571981 4.163240 9.349214 0.000000 45 H 11.632935 9.331791 2.300088 10.314404 0.000000 46 H 8.414605 7.799231 4.763065 7.314086 4.292613 47 H 13.168791 11.199490 4.723368 11.467301 2.457633 48 H 10.448729 9.981561 6.318051 8.883027 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832968 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524861235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103118590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1529 434. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000113 -0.000001491 -0.000001031 2 9 0.000000010 -0.000001226 -0.000000232 3 9 -0.000000142 0.000000876 -0.000000330 4 8 0.000000056 0.000000643 0.000000438 5 7 0.000000014 -0.000000285 0.000001420 6 7 -0.000000118 -0.000000071 -0.000000577 7 7 -0.000000759 -0.000000157 0.000001890 8 7 -0.000000123 -0.000000522 0.000002317 9 7 -0.000000217 0.000001053 0.000000427 10 6 -0.000000018 0.000000017 -0.000000146 11 6 0.000000073 -0.000000128 -0.000001151 12 6 0.000000185 -0.000000735 0.000000735 13 6 -0.000000053 0.000000269 0.000000060 14 6 -0.000000084 0.000000746 -0.000001481 15 6 0.000000020 -0.000000837 -0.000001034 16 6 0.000000164 -0.000000301 -0.000000559 17 6 0.000000040 0.000001154 0.000000151 18 6 0.000000300 -0.000000665 -0.000000557 19 6 -0.000000225 -0.000000167 -0.000000523 20 6 -0.000000151 0.000001328 -0.000000059 21 6 0.000000354 -0.000000933 0.000001915 22 6 0.000000052 -0.000001735 -0.000001122 23 6 0.000000140 0.000000708 -0.000000023 24 6 0.000000015 -0.000000364 -0.000000523 25 6 0.000000496 0.000000728 0.000002809 26 6 -0.000000132 -0.000000753 -0.000000792 27 6 0.000000009 0.000000438 0.000000141 28 6 -0.000000008 -0.000000401 -0.000000637 29 6 -0.000000006 0.000000909 0.000000134 30 6 -0.000000147 0.000000312 0.000000137 31 6 0.000000241 0.000000935 0.000000127 32 1 0.000000124 -0.000000807 -0.000001205 33 1 0.000000060 -0.000000736 0.000000833 34 1 0.000000056 -0.000001291 0.000000413 35 1 -0.000000057 0.000001085 -0.000001396 36 1 -0.000000079 0.000000845 -0.000001687 37 1 0.000000039 0.000000336 -0.000002321 38 1 -0.000000087 0.000000938 0.000000857 39 1 -0.000000180 0.000001632 0.000000111 40 1 0.000000094 -0.000000680 -0.000000516 41 1 -0.000000102 0.000002039 0.000000099 42 1 0.000000057 -0.000001539 0.000001673 43 1 0.000000105 -0.000002160 -0.000000924 44 1 -0.000000131 0.000000807 0.000003115 45 1 0.000000128 -0.000001512 -0.000000854 46 1 -0.000000099 0.000000934 -0.000000040 47 1 0.000000056 -0.000000828 -0.000000512 48 1 -0.000000083 0.000001594 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000000872 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 0.000000092 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 50 DE= 3.55D-11 DEPred=-2.10D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00154 0.00303 0.00350 0.00425 0.00596 Eigenvalues --- 0.00787 0.01059 0.01249 0.01494 0.01547 Eigenvalues --- 0.01806 0.01846 0.01994 0.02099 0.02108 Eigenvalues --- 0.02152 0.02163 0.02180 0.02202 0.02210 Eigenvalues --- 0.02214 0.02222 0.02238 0.02249 0.02270 Eigenvalues --- 0.02274 0.02283 0.02292 0.02336 0.02497 Eigenvalues --- 0.02519 0.02749 0.02890 0.03088 0.03857 Eigenvalues --- 0.04914 0.05111 0.05182 0.05557 0.05633 Eigenvalues --- 0.05700 0.05788 0.06392 0.06404 0.06806 Eigenvalues --- 0.08102 0.08146 0.08262 0.09347 0.12445 Eigenvalues --- 0.14306 0.14896 0.15606 0.15956 0.15969 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16026 0.16094 0.16121 0.16354 0.17126 Eigenvalues --- 0.17738 0.19351 0.20276 0.21957 0.22209 Eigenvalues --- 0.22784 0.22965 0.23310 0.23991 0.24144 Eigenvalues --- 0.24374 0.24689 0.24806 0.24965 0.25155 Eigenvalues --- 0.25200 0.25685 0.25928 0.26923 0.27451 Eigenvalues --- 0.28821 0.29506 0.29657 0.31276 0.31498 Eigenvalues --- 0.32014 0.32800 0.33345 0.34172 0.34517 Eigenvalues --- 0.34575 0.34686 0.34857 0.34925 0.35104 Eigenvalues --- 0.35483 0.35502 0.35508 0.35629 0.35656 Eigenvalues --- 0.35772 0.35788 0.36019 0.36076 0.36340 Eigenvalues --- 0.36858 0.40149 0.40878 0.42051 0.42478 Eigenvalues --- 0.43155 0.43605 0.44889 0.45946 0.46460 Eigenvalues --- 0.46814 0.46945 0.47362 0.47786 0.47915 Eigenvalues --- 0.48094 0.49386 0.50091 0.50731 0.52270 Eigenvalues --- 0.52760 0.53559 0.54838 0.56402 0.61127 Eigenvalues --- 0.63585 0.65272 1.27985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.73207761D-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= 1.54297270D-03 Quartic linear search produced a step of -0.80771. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 -0.00000 -0.00000 2.24955 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 0.00000 2.08944 A76 2.10083 -0.00000 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0.01153 D10 -1.03268 0.00000 0.00001 0.00000 0.00001 -1.03267 D11 1.05082 0.00000 0.00001 0.00000 0.00002 1.05084 D12 3.11657 0.00000 0.00001 0.00000 0.00002 3.11659 D13 1.96415 0.00000 0.00003 0.00001 0.00004 1.96419 D14 -2.23553 0.00000 0.00003 0.00001 0.00004 -2.23549 D15 -0.16978 0.00000 0.00003 0.00001 0.00004 -0.16974 D16 -0.01784 -0.00000 0.00000 0.00000 0.00000 -0.01783 D17 3.12836 -0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02673 -0.00000 -0.00001 -0.00001 -0.00002 -3.02675 D19 0.11946 -0.00000 -0.00002 -0.00001 -0.00002 0.11944 D20 -0.00581 0.00000 0.00000 -0.00000 0.00000 -0.00581 D21 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D22 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 -0.00000 0.00000 -3.12670 D24 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 -0.00000 0.00000 0.00000 -3.13101 D28 -0.00836 0.00000 0.00000 -0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00001 -0.00000 0.00000 -0.90487 D31 1.26214 0.00000 0.00001 -0.00000 0.00000 1.26215 D32 -2.97465 0.00000 0.00001 -0.00000 0.00000 -2.97465 D33 -2.97529 0.00000 0.00001 -0.00000 0.00000 -2.97529 D34 -0.80828 0.00000 0.00001 -0.00000 0.00000 -0.80828 D35 1.23811 0.00000 0.00001 -0.00000 0.00000 1.23811 D36 1.19094 -0.00000 0.00001 -0.00000 0.00000 1.19094 D37 -2.92524 0.00000 0.00001 -0.00000 0.00000 -2.92523 D38 -0.87885 0.00000 0.00001 -0.00000 0.00000 -0.87884 D39 1.23647 0.00000 0.00000 -0.00000 0.00000 1.23647 D40 -0.84736 0.00000 0.00000 -0.00000 -0.00000 -0.84736 D41 -2.95359 0.00000 0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99251 -0.00000 0.00000 -0.00000 -0.00000 -2.99251 D43 1.20685 -0.00000 -0.00000 -0.00000 -0.00000 1.20685 D44 -0.89938 -0.00000 -0.00000 -0.00000 -0.00000 -0.89939 D45 -0.88365 -0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96748 -0.00000 -0.00000 -0.00000 -0.00000 -2.96748 D47 1.20947 0.00000 0.00000 -0.00000 -0.00000 1.20947 D48 -3.05924 -0.00000 0.00001 -0.00000 0.00000 -3.05924 D49 0.07890 0.00000 0.00001 -0.00000 0.00001 0.07891 D50 1.16215 0.00000 0.00001 -0.00000 0.00000 1.16215 D51 -1.98290 0.00000 0.00001 -0.00000 0.00001 -1.98289 D52 -0.95619 0.00000 0.00001 -0.00000 0.00000 -0.95619 D53 2.18195 0.00000 0.00001 -0.00000 0.00001 2.18195 D54 1.11775 -0.00000 -0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 -0.00000 -0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 -0.00000 -0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 -0.00000 -0.00000 -0.00000 -0.00000 -1.06822 D58 3.11360 -0.00000 -0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 -0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 -0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 -0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 0.00000 -0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 0.00000 0.00001 -0.00000 0.00000 1.92870 D64 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0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00369 0.00000 -0.00000 0.00000 0.00000 0.00369 D89 -2.93296 0.00000 0.00001 0.00001 0.00003 -2.93293 D90 0.21046 0.00000 0.00002 0.00001 0.00003 0.21049 D91 0.22421 0.00000 0.00002 0.00001 0.00003 0.22424 D92 -2.91555 0.00000 0.00002 0.00001 0.00003 -2.91552 D93 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13161 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.708132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717589 2.594863 2 9 0 -3.548885 -0.960063 1.777141 3 9 0 -6.994214 -0.946777 -1.385138 4 8 0 -0.814731 0.224338 -1.276502 5 7 0 -2.100906 2.015148 0.698663 6 7 0 1.550645 -1.061463 0.252429 7 7 0 -1.835332 2.723430 -0.423110 8 7 0 -3.641118 3.568938 0.632079 9 7 0 8.615216 1.015992 -1.665450 10 6 0 -1.510279 -0.227862 -0.142808 11 6 0 -0.881164 -1.590428 0.278632 12 6 0 -1.349935 0.812076 0.993769 13 6 0 -2.997593 -0.431976 -0.467435 14 6 0 -0.814169 -2.562912 -0.903298 15 6 0 0.483998 -1.421564 0.894137 16 6 0 -3.942757 -0.784152 0.493859 17 6 0 -3.470351 -0.264276 -1.768850 18 6 0 2.651111 -0.991319 1.079925 19 6 0 -5.287146 -0.962667 0.219543 20 6 0 -4.810679 -0.433998 -2.097306 21 6 0 -3.184569 2.525711 1.303077 22 6 0 2.406353 -1.310033 2.386945 23 6 0 -5.698075 -0.780114 -1.091673 24 6 0 3.944756 -0.575511 0.504434 25 6 0 -2.785582 3.642718 -0.415843 26 6 0 5.143232 -0.716497 1.214002 27 6 0 3.977285 -0.024116 -0.781782 28 6 0 6.345934 -0.306999 0.661204 29 6 0 5.175271 0.386791 -1.344838 30 6 0 6.365644 0.248579 -0.623069 31 6 0 7.609874 0.672941 -1.200414 32 1 0 -1.538168 -2.008876 1.046684 33 1 0 -0.293307 1.071688 1.084142 34 1 0 -1.708880 0.423944 1.946045 35 1 0 -0.148189 -2.172043 -1.673125 36 1 0 -1.807146 -2.710097 -1.334762 37 1 0 -0.434971 -3.531400 -0.568747 38 1 0 -0.996057 1.174854 -1.371519 39 1 0 -2.754128 -0.000346 -2.537218 40 1 0 -5.985244 -1.232248 1.001553 41 1 0 -5.166315 -0.301466 -3.111715 42 1 0 -3.592554 2.113094 2.214426 43 1 0 3.089858 -1.315480 3.222838 44 1 0 -2.856091 4.391355 -1.191409 45 1 0 5.145763 -1.161638 2.203011 46 1 0 3.049089 0.078078 -1.331617 47 1 0 7.270702 -0.420605 1.215356 48 1 0 5.193857 0.815659 -2.340355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605624 4.266513 6.290416 0.000000 5 N 5.066101 3.480177 6.087667 2.960156 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795674 7 N 5.960096 4.620118 6.403904 2.831142 1.352985 8 N 7.148103 4.672421 5.975291 4.776766 2.188824 9 N 9.352007 12.795373 15.734845 9.471108 11.019193 10 C 3.850972 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124039 6.368030 2.390864 3.829409 12 C 3.657722 2.930790 6.372649 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855214 14 C 3.924687 4.151210 6.406014 2.812124 5.018028 15 C 1.746906 4.154133 7.832252 3.017841 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357148 17 C 6.243278 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239153 9.955442 4.363786 5.636122 19 C 6.532829 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599850 21 C 5.930203 3.536677 5.813611 4.191262 1.341758 22 C 1.716892 5.996599 10.135642 5.113758 5.850001 23 C 7.487791 3.589080 1.339357 4.989002 4.894734 24 C 3.983821 7.610671 11.107178 5.144337 6.580218 25 C 7.092850 5.155328 6.302030 4.038603 2.088036 26 C 4.711249 8.713744 12.414756 6.525726 7.759188 27 C 4.967391 8.004206 11.026747 4.823888 6.579872 28 C 6.084898 9.978940 13.511343 7.437213 8.760301 29 C 6.286414 9.363314 12.242402 5.992594 7.731119 30 C 6.763062 10.272279 13.434859 7.210086 8.749298 31 C 8.194841 11.664066 14.694795 8.436883 9.985353 32 H 2.779298 2.382552 6.067146 3.302696 4.078059 33 H 3.339770 3.899621 7.421166 2.561743 2.075120 34 H 3.325782 2.308597 6.396125 3.350247 2.059509 35 H 4.385405 4.993792 6.960767 2.518775 5.193366 36 H 4.793113 3.972431 5.478824 3.098256 5.152577 37 H 3.834861 4.670270 7.097214 3.840664 5.928395 38 H 5.210809 4.581360 6.362343 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324037 3.867796 40 H 6.939635 2.571278 2.606877 5.834843 5.072022 41 H 8.342153 5.191410 2.595902 4.751922 5.411323 42 H 5.804315 3.104420 5.821596 4.844614 2.128883 43 H 2.454332 6.803621 11.093146 6.153121 6.663975 44 H 8.041772 6.158728 6.757015 4.640951 3.128744 45 H 4.446546 8.707404 12.660964 7.039561 8.054144 46 H 4.890845 7.367182 10.095600 3.866980 5.864873 47 H 6.788565 10.847584 14.509558 8.485254 9.696747 48 H 7.106888 9.825604 12.351830 6.130626 7.992996 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609352 10.661739 12.728468 0.000000 10 C 3.196930 2.982340 4.422286 10.314614 0.000000 11 C 2.488813 4.473505 5.861854 10.037635 1.558840 12 C 3.531727 2.428256 3.602864 10.315873 1.548867 13 C 4.647680 3.362946 4.198853 11.763893 1.535951 14 C 3.030248 5.405438 6.924493 10.114481 2.552523 15 C 1.295839 4.929037 6.479997 8.866221 2.545058 16 C 5.505694 4.193472 4.365717 12.868793 2.575219 17 C 5.470967 3.662061 4.526273 12.153629 2.547002 18 C 1.378657 6.015533 7.783871 6.865634 4.403988 19 C 6.838584 5.090711 4.838908 14.168414 3.864707 20 C 6.810390 4.650266 4.984065 13.510870 3.841248 21 C 6.032738 2.199831 1.321740 12.260763 3.532138 22 C 2.313046 6.492851 7.965916 7.770603 4.786518 23 C 7.377649 5.257621 5.110445 14.436949 4.329314 24 C 2.455896 6.719581 8.645128 5.390219 5.504289 25 C 6.432634 1.322165 1.354816 11.766027 4.084402 26 C 3.735011 7.950697 9.791240 4.831918 6.808003 27 C 2.834477 6.439267 8.541025 4.834573 5.528396 28 C 4.871458 8.791606 10.712840 3.509026 7.897644 29 C 4.217418 7.447013 9.579299 3.511681 6.820503 30 C 5.066253 8.568598 10.617696 2.595390 7.904924 31 C 6.467856 9.696423 11.761363 1.159592 9.225355 32 H 3.327041 4.964204 5.975475 10.936028 2.141887 33 H 2.939769 2.716229 4.201006 9.323365 2.162235 34 H 3.962231 3.304016 3.918040 10.953555 2.197181 35 H 2.797710 5.326785 7.104462 9.325282 2.824358 36 H 4.063487 5.509547 6.830680 11.073333 2.769543 37 H 3.273773 6.411327 7.882649 10.187611 3.500153 38 H 3.758192 2.000487 4.091747 9.617078 1.934365 39 H 5.238241 3.568276 4.854996 11.447921 2.707789 40 H 7.574958 5.907523 5.355635 15.011360 4.726909 41 H 7.550670 5.241568 5.596628 13.919697 4.710247 42 H 6.354506 3.227528 2.150735 12.856388 3.920778 43 H 3.355149 7.339156 8.710660 7.736969 5.802736 44 H 7.158018 2.101002 2.148895 11.966982 4.924220 45 H 4.091415 8.409871 10.102249 5.634196 7.118827 46 H 2.460302 5.628574 7.797505 5.654457 4.721727 47 H 5.835836 9.771867 11.632905 3.488634 8.887485 48 H 4.849650 7.531594 9.719707 3.493039 7.131872 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860583 4.490287 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671235 4.389536 5.883455 4.290833 2.217207 19 C 4.450871 4.387570 2.448597 4.881504 5.828530 20 C 4.735345 4.804601 2.437983 4.682950 6.160975 21 C 4.826776 2.529446 3.452186 6.031664 5.404313 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073162 5.078431 2.793471 5.202537 6.524793 24 C 4.936654 5.495325 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080533 6.529467 6.168725 26 C 6.158898 6.674298 8.317524 6.586565 4.723124 27 C 5.213669 5.677241 6.993860 5.423863 4.118813 28 C 7.350136 7.783914 9.412276 7.668369 5.971500 29 C 6.574607 6.944657 8.260503 6.690972 5.503744 30 C 7.530687 7.903281 9.389227 7.715746 6.299608 31 C 8.911125 9.225615 10.690016 9.029038 7.717008 32 H 1.093918 2.827721 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742822 1.089183 2.866752 4.223810 3.053052 35 H 2.164460 4.178694 3.549735 1.090386 2.748402 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771367 3.750353 39 H 3.737027 3.885828 2.128282 3.605534 4.927425 40 H 5.167450 5.066105 3.424095 5.669139 6.472903 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981467 2.865658 3.744829 6.269343 5.554750 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468624 4.455866 4.879415 7.253571 7.021092 45 H 6.341210 6.895788 8.601042 6.865385 4.848996 46 H 4.563300 5.029670 6.129383 4.699261 3.712493 47 H 8.288478 8.711142 10.405278 8.628055 6.867639 48 H 7.039477 7.344223 8.494956 7.041041 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490685 4.159620 6.817218 4.214695 4.792360 22 C 6.646167 7.273231 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134917 25 C 4.665169 4.190959 7.298579 5.279310 4.852623 26 C 9.114734 9.126649 2.510811 10.480569 10.494041 27 C 8.058038 7.516599 2.481969 9.365533 8.895331 28 C 10.301109 10.112687 3.780918 11.659911 11.493281 29 C 9.374986 8.680464 3.761655 10.664450 10.047840 30 C 10.420039 9.915777 4.270281 11.745835 11.293780 31 C 11.766774 11.134311 5.706053 13.077638 12.501994 32 H 2.754562 3.834605 4.311216 3.979140 4.803565 33 H 4.136552 4.474145 3.595221 5.461186 5.726722 34 H 2.925500 4.168558 4.665046 4.208026 5.167776 35 H 4.584846 3.832166 4.099936 5.608357 4.993950 36 H 3.407925 2.989435 5.353593 4.192825 3.844907 37 H 4.580509 4.618211 4.323660 5.546476 5.574693 38 H 4.000048 2.889827 4.899359 5.051131 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387777 4.640401 7.064547 4.038751 5.153886 43 H 7.562229 8.310133 2.211256 8.906090 9.565532 44 H 5.550392 4.731348 8.028787 6.047013 5.284420 45 H 9.255533 9.529866 2.741098 10.621644 10.869816 46 H 7.277481 6.543048 2.667870 8.542954 7.913562 47 H 11.242527 11.148998 4.656682 12.608927 12.527317 48 H 9.698963 8.749936 4.629152 10.934667 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793852 8.835347 0.000000 24 C 7.815541 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338615 7.996113 0.000000 26 C 8.937120 3.036212 11.083958 1.399896 9.193761 27 C 7.882918 3.763275 9.709797 1.399801 7.701685 28 C 9.963269 4.416396 12.180089 2.421225 10.007242 29 C 9.026259 4.946951 10.938712 2.420743 8.650970 30 C 10.005096 5.212048 12.116564 2.794832 9.762585 31 C 11.234777 6.624044 13.387483 4.230629 10.839771 32 H 4.831030 4.224208 4.836037 5.693069 5.969552 33 H 3.243688 3.828584 6.113498 4.583722 3.882214 34 H 2.647356 4.487339 5.156662 5.919524 4.135011 35 H 6.336109 4.873696 5.751242 4.903354 6.507538 36 H 6.022389 5.793519 4.350087 6.404957 6.493074 37 H 6.910326 4.663016 5.961819 5.391754 7.550942 38 H 3.710507 5.645982 5.099921 5.567280 3.194694 39 H 4.616721 7.252119 3.371122 7.379533 4.215820 40 H 4.696484 8.505544 2.160668 9.964103 6.001013 41 H 5.604519 9.412639 2.142998 9.806286 5.337809 42 H 1.080399 6.909012 4.871773 8.183136 3.147900 43 H 7.603200 1.079780 9.804559 2.944168 8.505558 44 H 3.132249 8.544224 5.901772 8.590528 1.080246 45 H 9.154280 2.749585 11.339723 2.161279 9.635687 46 H 7.196598 4.020903 8.792437 2.144873 6.898456 47 H 10.862834 5.081889 13.177284 3.404603 10.968148 48 H 9.294993 5.885245 11.078803 3.404178 8.681444 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074902 7.518568 8.387755 33 H 5.724546 4.787527 6.794055 6.022821 6.923418 34 H 6.984836 6.322521 8.189330 7.630389 8.475202 35 H 6.201068 4.735780 7.148504 5.915626 7.027947 36 H 7.666706 6.401556 8.731063 7.638387 8.720938 37 H 6.497555 5.640428 7.608562 6.886897 7.780717 38 H 6.924810 5.149703 7.760971 6.221498 7.457399 39 H 8.772275 6.956583 9.650651 8.027890 9.321812 40 H 11.142447 10.192735 12.370525 11.518852 12.544987 41 H 11.187977 9.439859 12.114736 10.513989 11.810249 42 H 9.236958 8.417089 10.346154 9.618900 10.521098 43 H 2.934373 4.300247 4.263922 5.301918 5.288483 44 H 9.791084 8.146116 10.496855 8.975681 10.125513 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236411 3.322794 0.000000 34 H 9.838770 2.599347 1.779409 0.000000 35 H 8.276770 3.058763 4.259738 4.719459 0.000000 36 H 10.007160 2.497068 4.737584 4.538233 1.776550 37 H 9.099177 2.478859 4.892906 4.857136 1.774753 38 H 8.622252 4.034567 2.556320 3.475373 3.465770 39 H 10.471528 4.284520 4.507676 4.623010 3.500549 40 H 13.903440 4.514607 6.141099 4.682129 6.489093 41 H 12.955059 5.776763 6.575483 6.169361 5.545285 42 H 11.799558 4.751291 3.639656 2.544305 6.733432 43 H 6.629444 5.160917 4.660300 5.261528 5.932040 44 H 11.106895 6.907166 4.771392 5.186528 7.116388 45 H 4.584848 6.835922 5.985240 7.040329 6.638619 46 H 4.601286 5.572668 4.242024 5.788002 3.924571 47 H 2.673355 8.952500 7.710927 9.048761 8.151736 48 H 2.675252 8.047994 6.473153 8.134768 6.157030 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112141 4.660655 2.414698 0.000000 40 H 5.009881 6.209467 6.026409 4.947787 0.000000 41 H 4.499231 6.267757 4.753826 2.497872 4.296042 42 H 6.248808 7.041073 4.525605 5.267610 4.288047 43 H 6.833543 5.631237 6.633594 8.310234 9.343367 44 H 7.179934 8.307802 3.719952 4.594414 6.798941 45 H 7.953395 6.666558 7.480535 9.285830 11.195883 46 H 5.599727 5.074345 4.191386 5.927643 9.422304 47 H 9.703206 8.499263 8.807765 10.712407 13.282492 48 H 7.902924 7.329340 6.275563 7.992189 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055956 0.000000 43 H 10.455581 7.578037 0.000000 44 H 5.572008 4.163240 9.349216 0.000000 45 H 11.632934 9.331783 2.300100 10.314431 0.000000 46 H 8.414611 7.799176 4.763058 7.314040 4.292613 47 H 13.168794 11.199469 4.723372 11.467320 2.457633 48 H 10.448738 9.981503 6.318044 8.882981 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518758876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097017005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2438 950. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000091 -0.000001568 -0.000001139 2 9 0.000000029 -0.000001179 -0.000000420 3 9 -0.000000070 0.000000884 -0.000000286 4 8 -0.000000030 0.000000755 0.000000285 5 7 0.000000297 -0.000000350 0.000001675 6 7 0.000000037 -0.000000163 -0.000000700 7 7 -0.000000255 0.000000127 0.000001976 8 7 -0.000000067 -0.000000462 0.000002418 9 7 -0.000000079 0.000001123 0.000000396 10 6 -0.000000055 0.000000021 0.000000041 11 6 0.000000004 -0.000000139 -0.000001008 12 6 -0.000000040 -0.000000694 0.000000635 13 6 -0.000000045 0.000000247 -0.000000155 14 6 -0.000000047 0.000000602 -0.000001616 15 6 -0.000000019 -0.000000711 -0.000000853 16 6 -0.000000003 -0.000000397 -0.000000332 17 6 0.000000017 0.000001190 0.000000153 18 6 0.000000052 -0.000000654 -0.000000633 19 6 0.000000060 -0.000000155 -0.000000358 20 6 -0.000000158 0.000001341 -0.000000033 21 6 0.000000075 -0.000001045 0.000001740 22 6 0.000000143 -0.000001742 -0.000000967 23 6 -0.000000005 0.000000703 -0.000000193 24 6 0.000000026 -0.000000343 -0.000000504 25 6 0.000000069 0.000000466 0.000002714 26 6 0.000000056 -0.000000780 -0.000000663 27 6 -0.000000000 0.000000503 -0.000000101 28 6 0.000000015 -0.000000423 -0.000000519 29 6 0.000000022 0.000000897 0.000000181 30 6 0.000000003 0.000000429 -0.000000018 31 6 -0.000000142 0.000000758 0.000000246 32 1 0.000000116 -0.000000748 -0.000001208 33 1 0.000000037 -0.000000764 0.000000749 34 1 0.000000122 -0.000001273 0.000000416 35 1 -0.000000049 0.000001095 -0.000001379 36 1 -0.000000051 0.000000865 -0.000001674 37 1 -0.000000007 0.000000355 -0.000002278 38 1 -0.000000059 0.000000909 0.000000893 39 1 -0.000000108 0.000001657 0.000000149 40 1 0.000000049 -0.000000694 -0.000000529 41 1 -0.000000125 0.000002043 0.000000061 42 1 0.000000082 -0.000001484 0.000001669 43 1 0.000000131 -0.000002156 -0.000000943 44 1 -0.000000073 0.000000779 0.000003105 45 1 0.000000091 -0.000001501 -0.000000891 46 1 -0.000000073 0.000000917 0.000000002 47 1 0.000000037 -0.000000831 -0.000000525 48 1 -0.000000105 0.000001588 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000046 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 51 DE= 1.82D-12 DEPred=-3.71D-11 R=-4.91D-02 Trust test=-4.91D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00146 0.00301 0.00338 0.00439 0.00593 Eigenvalues --- 0.00789 0.01052 0.01264 0.01493 0.01552 Eigenvalues --- 0.01814 0.01850 0.01991 0.02099 0.02108 Eigenvalues --- 0.02153 0.02163 0.02181 0.02202 0.02210 Eigenvalues --- 0.02214 0.02224 0.02238 0.02249 0.02271 Eigenvalues --- 0.02275 0.02283 0.02291 0.02335 0.02516 Eigenvalues --- 0.02519 0.02699 0.02899 0.03050 0.03861 Eigenvalues --- 0.04902 0.05100 0.05165 0.05548 0.05633 Eigenvalues --- 0.05700 0.05839 0.06387 0.06405 0.06864 Eigenvalues --- 0.08105 0.08175 0.08249 0.09367 0.12456 Eigenvalues --- 0.14234 0.14994 0.15591 0.15951 0.15965 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16010 Eigenvalues --- 0.16026 0.16093 0.16119 0.16366 0.17120 Eigenvalues --- 0.17695 0.19331 0.20500 0.21938 0.22229 Eigenvalues --- 0.22777 0.22912 0.23331 0.23987 0.24141 Eigenvalues --- 0.24365 0.24699 0.24805 0.24961 0.25147 Eigenvalues --- 0.25198 0.25692 0.25928 0.26924 0.27459 Eigenvalues --- 0.28815 0.29561 0.29689 0.31213 0.31513 Eigenvalues --- 0.32102 0.32690 0.33361 0.34165 0.34517 Eigenvalues --- 0.34577 0.34685 0.34858 0.34925 0.35104 Eigenvalues --- 0.35479 0.35502 0.35502 0.35629 0.35656 Eigenvalues --- 0.35775 0.35798 0.36021 0.36079 0.36343 Eigenvalues --- 0.36875 0.40074 0.40873 0.42036 0.42468 Eigenvalues --- 0.43129 0.43628 0.44850 0.45934 0.46508 Eigenvalues --- 0.46817 0.47003 0.47378 0.47787 0.47910 Eigenvalues --- 0.48091 0.49442 0.50060 0.50739 0.52233 Eigenvalues --- 0.52785 0.53561 0.54905 0.56495 0.61158 Eigenvalues --- 0.63612 0.65328 1.27925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.20061394D-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= 1.46290915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.029195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717568 2.594876 2 9 0 -3.548888 -0.960031 1.777151 3 9 0 -6.994210 -0.946791 -1.385137 4 8 0 -0.814727 0.224331 -1.276500 5 7 0 -2.100906 2.015156 0.698650 6 7 0 1.550646 -1.061460 0.252435 7 7 0 -1.835334 2.723431 -0.423129 8 7 0 -3.641141 3.568923 0.632038 9 7 0 8.615217 1.015997 -1.665443 10 6 0 -1.510278 -0.227860 -0.142804 11 6 0 -0.881164 -1.590423 0.278647 12 6 0 -1.349932 0.812088 0.993764 13 6 0 -2.997591 -0.431977 -0.467431 14 6 0 -0.814170 -2.562917 -0.903275 15 6 0 0.483999 -1.421555 0.894149 16 6 0 -3.942758 -0.784140 0.493865 17 6 0 -3.470346 -0.264295 -1.768850 18 6 0 2.651113 -0.991316 1.079928 19 6 0 -5.287146 -0.962658 0.219549 20 6 0 -4.810673 -0.434021 -2.097306 21 6 0 -3.184583 2.525708 1.303048 22 6 0 2.406360 -1.310021 2.386951 23 6 0 -5.698071 -0.780124 -1.091671 24 6 0 3.944759 -0.575511 0.504434 25 6 0 -2.785596 3.642708 -0.415877 26 6 0 5.143246 -0.716591 1.213963 27 6 0 3.977273 -0.024024 -0.781742 28 6 0 6.345948 -0.307092 0.661166 29 6 0 5.175259 0.386886 -1.344797 30 6 0 6.365645 0.248581 -0.623066 31 6 0 7.609875 0.672944 -1.200410 32 1 0 -1.538167 -2.008864 1.046704 33 1 0 -0.293305 1.071702 1.084131 34 1 0 -1.708873 0.423965 1.946046 35 1 0 -0.148190 -2.172053 -1.673106 36 1 0 -1.807146 -2.710105 -1.334737 37 1 0 -0.434971 -3.531402 -0.568716 38 1 0 -0.996060 1.174845 -1.371529 39 1 0 -2.754121 -0.000376 -2.537220 40 1 0 -5.985247 -1.232227 1.001560 41 1 0 -5.166306 -0.301504 -3.111718 42 1 0 -3.592569 2.113094 2.214398 43 1 0 3.089868 -1.315460 3.222840 44 1 0 -2.856108 4.391337 -1.191450 45 1 0 5.145784 -1.161811 2.202936 46 1 0 3.049068 0.078240 -1.331547 47 1 0 7.270727 -0.420772 1.215286 48 1 0 5.193836 0.815828 -2.340282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742506 4.676588 0.000000 4 O 4.605622 4.266513 6.290416 0.000000 5 N 5.066104 3.480166 6.087670 2.960157 0.000000 6 N 2.560481 5.323560 8.701112 3.096108 4.795675 7 N 5.960100 4.620107 6.403904 2.831145 1.352985 8 N 7.148109 4.672389 5.975260 4.776759 2.188824 9 N 9.352002 12.795374 15.734844 9.471107 11.019190 10 C 3.850973 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124046 6.368027 2.390863 3.829409 12 C 3.657725 2.930787 6.372652 2.405411 1.448594 13 C 5.008646 2.370848 4.132818 2.418724 2.855214 14 C 3.924686 4.151218 6.406009 2.812125 5.018028 15 C 1.746906 4.154140 7.832251 3.017838 4.304758 16 C 5.227052 1.353844 3.587264 3.733066 3.357143 17 C 6.243278 3.614462 3.609800 2.744717 3.627646 18 C 2.535911 6.239160 9.955440 4.363783 5.636128 19 C 6.532835 2.334024 2.342933 4.863088 4.387372 20 C 7.389344 4.108552 2.353285 4.132158 4.599856 21 C 5.930208 3.536647 5.813591 4.191256 1.341759 22 C 1.716892 5.996610 10.135645 5.113757 5.850009 23 C 7.487794 3.589080 1.339356 4.989002 4.894736 24 C 3.983820 7.610677 11.107176 5.144334 6.580223 25 C 7.092855 5.155307 6.302015 4.038601 2.088036 26 C 4.711249 8.713762 12.414755 6.525732 7.759235 27 C 4.967386 8.004196 11.026742 4.823871 6.579824 28 C 6.084896 9.978955 13.511343 7.437219 8.760342 29 C 6.286410 9.363306 12.242398 5.992581 7.731075 30 C 6.763058 10.272281 13.434857 7.210084 8.749298 31 C 8.194837 11.664068 14.694794 8.436881 9.985351 32 H 2.779299 2.382562 6.067145 3.302696 4.078058 33 H 3.339775 3.899620 7.421168 2.561737 2.075120 34 H 3.325783 2.308598 6.396134 3.350247 2.059509 35 H 4.385403 4.993798 6.960761 2.518774 5.193366 36 H 4.793112 3.972439 5.478818 3.098258 5.152577 37 H 3.834859 4.670281 7.097209 3.840664 5.928394 38 H 5.210812 4.581354 6.362336 0.972311 2.492478 39 H 6.448015 4.490700 4.494591 2.324039 3.867805 40 H 6.939644 2.571279 2.606876 5.834843 5.072017 41 H 8.342152 5.191410 2.595903 4.751923 5.411331 42 H 5.804319 3.104383 5.821573 4.844606 2.128883 43 H 2.454334 6.803633 11.093151 6.153119 6.663983 44 H 8.041777 6.158707 6.756997 4.640949 3.128745 45 H 4.446546 8.707430 12.660962 7.039571 8.054223 46 H 4.890840 7.367159 10.095593 3.866948 5.864774 47 H 6.788565 10.847607 14.509560 8.485265 9.696812 48 H 7.106883 9.825587 12.351825 6.130606 7.992919 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609353 10.661739 12.728479 0.000000 10 C 3.196929 2.982342 4.422276 10.314614 0.000000 11 C 2.488812 4.473507 5.861844 10.037637 1.558840 12 C 3.531728 2.428256 3.602863 10.315869 1.548868 13 C 4.647678 3.362945 4.198832 11.763893 1.535951 14 C 3.030246 5.405440 6.924479 10.114488 2.552523 15 C 1.295840 4.929040 6.479996 8.866221 2.545058 16 C 5.505695 4.193467 4.365686 12.868793 2.575219 17 C 5.470961 3.662067 4.526256 12.153628 2.547002 18 C 1.378657 6.015541 7.783884 6.865632 4.403988 19 C 6.838584 5.090706 4.838874 14.168414 3.864707 20 C 6.810384 4.650271 4.984043 13.510869 3.841248 21 C 6.032740 2.199830 1.321740 12.260769 3.532128 22 C 2.313047 6.492861 7.965933 7.770596 4.786521 23 C 7.377647 5.257622 5.110415 14.436949 4.329314 24 C 2.455896 6.719587 8.645142 5.390218 5.504289 25 C 6.432637 1.322165 1.354816 11.766034 4.084398 26 C 3.735003 7.950748 9.791308 4.831917 6.808014 27 C 2.834487 6.439217 8.540976 4.834573 5.528382 28 C 4.871454 8.791651 10.712903 3.509024 7.897654 29 C 4.217426 7.446968 9.579256 3.511681 6.820492 30 C 5.066254 8.568600 10.617708 2.595390 7.904923 31 C 6.467857 9.696423 11.761374 1.159592 9.225355 32 H 3.327041 4.964205 5.975463 10.936029 2.141887 33 H 2.939770 2.716228 4.201013 9.323359 2.162234 34 H 3.962230 3.304017 3.918040 10.953548 2.197182 35 H 2.797708 5.326787 7.104450 9.325289 2.824357 36 H 4.063486 5.509550 6.830661 11.073340 2.769544 37 H 3.273771 6.411329 7.882636 10.187617 3.500153 38 H 3.758194 2.000490 4.091741 9.617082 1.934364 39 H 5.238233 3.568287 4.854987 11.447919 2.707790 40 H 7.574960 5.907516 5.355597 15.011361 4.726909 41 H 7.550663 5.241576 5.596610 13.919695 4.710247 42 H 6.354507 3.227528 2.150735 12.856393 3.920766 43 H 3.355149 7.339164 8.710679 7.736956 5.802738 44 H 7.158021 2.101002 2.148895 11.966992 4.924216 45 H 4.091399 8.409954 10.102357 5.634197 7.118843 46 H 2.460322 5.628467 7.797399 5.654458 4.721699 47 H 5.835829 9.771937 11.633001 3.488632 8.887501 48 H 4.849663 7.531511 9.719621 3.493040 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393360 3.860585 4.490290 17 C 3.557348 3.645105 1.394742 3.617755 4.905880 18 C 3.671235 4.389539 5.883455 4.290829 2.217206 19 C 4.450871 4.387571 2.448597 4.881504 5.828532 20 C 4.735342 4.804605 2.437983 4.682942 6.160972 21 C 4.826767 2.529445 3.452168 6.031652 5.404311 22 C 3.915531 4.533657 6.174232 4.771493 2.436466 23 C 5.073160 5.078434 2.793471 5.202532 6.524792 24 C 4.936654 5.495328 7.011515 5.345917 3.583926 25 C 5.612030 3.472841 4.080522 6.529460 6.168726 26 C 6.158889 6.674332 8.317531 6.586533 4.723118 27 C 5.213679 5.677202 6.993851 5.423898 4.118819 28 C 7.350130 7.783943 9.412282 7.668345 5.971496 29 C 6.574617 6.944623 8.260495 6.691004 5.503750 30 C 7.530688 7.903279 9.389226 7.715749 6.299608 31 C 8.911127 9.225611 10.690016 9.029043 7.717008 32 H 1.093918 2.827721 2.628516 2.152572 2.111246 33 H 2.842761 1.091800 3.461439 4.175109 2.618516 34 H 2.742823 1.089183 2.866758 4.223812 3.053051 35 H 2.164460 4.178694 3.549733 1.090386 2.748401 36 H 2.171207 4.246977 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726891 38 H 3.222264 2.418972 2.721285 3.771366 3.750355 39 H 3.737021 3.885833 2.128282 3.605524 4.927420 40 H 5.167453 5.066106 3.424095 5.669142 6.472907 41 H 5.614120 5.714874 3.422368 5.378876 7.016227 42 H 4.981455 2.865656 3.744809 6.269328 5.554747 43 H 4.951057 5.404356 7.173269 5.815710 3.496371 44 H 6.468620 4.455866 4.879403 7.253565 7.021093 45 H 6.341191 6.895847 8.601051 6.865326 4.848983 46 H 4.563319 5.029593 6.129363 4.699333 3.712504 47 H 8.288468 8.711187 10.405288 8.628015 6.867632 48 H 7.039493 7.344167 8.494943 7.041096 6.135959 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790902 0.000000 19 C 1.383653 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490659 4.159607 6.817228 4.214669 4.792346 22 C 6.646173 7.273231 1.367401 8.000520 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890282 7.761987 1.475671 9.244409 9.134914 25 C 4.665151 4.190953 7.298590 5.279290 4.852614 26 C 9.114745 9.126648 2.510810 10.480576 10.494039 27 C 8.058030 7.516591 2.481969 9.365526 8.895325 28 C 10.301118 10.112687 3.780917 11.659917 11.493279 29 C 9.374978 8.680457 3.761655 10.664444 10.047836 30 C 10.420040 9.915774 4.270279 11.745835 11.293777 31 C 11.766775 11.134309 5.706051 13.077638 12.501992 32 H 2.754567 3.834602 4.311215 3.979142 4.803563 33 H 4.136553 4.474145 3.595227 5.461187 5.726723 34 H 2.925506 4.168565 4.665047 4.208034 5.167785 35 H 4.584847 3.832157 4.099931 5.608355 4.993941 36 H 3.407927 2.989427 5.353590 4.192824 3.844898 37 H 4.580513 4.618204 4.323654 5.546477 5.574685 38 H 4.000043 2.889823 4.899364 5.051124 4.203150 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408772 41 H 3.838000 2.163554 8.897067 3.398392 1.083083 42 H 3.387747 4.640386 7.064556 4.038720 5.153869 43 H 7.562237 8.310133 2.211254 8.906098 9.565534 44 H 5.550374 4.731341 8.028798 6.046992 5.284409 45 H 9.255547 9.529864 2.741094 10.621653 10.869811 46 H 7.277462 6.543036 2.667870 8.542940 7.913553 47 H 11.242541 11.149000 4.656681 12.608937 12.527317 48 H 9.698950 8.749928 4.629152 10.934657 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 4.793832 8.835350 0.000000 24 C 7.815552 2.539694 9.776175 0.000000 25 C 2.088440 7.703361 5.338600 7.996125 0.000000 26 C 8.937179 3.036216 11.083959 1.399895 9.193824 27 C 7.882872 3.763266 9.709791 1.399801 7.701635 28 C 9.963323 4.416397 12.180091 2.421224 10.007299 29 C 9.026218 4.946942 10.938707 2.420742 8.650924 30 C 10.005103 5.212042 12.116562 2.794830 9.762594 31 C 11.234783 6.624038 13.387482 4.230628 10.839779 32 H 4.831019 4.224208 4.836037 5.693069 5.969546 33 H 3.243694 3.828594 6.113500 4.583725 3.882217 34 H 2.647356 4.487343 5.156671 5.919523 4.135011 35 H 6.336098 4.873693 5.751237 4.903351 6.507533 36 H 6.022374 5.793516 4.350082 6.404955 6.493066 37 H 6.910315 4.663010 5.961815 5.391750 7.550937 38 H 3.710502 5.645989 5.099915 5.567286 3.194692 39 H 4.616715 7.252116 3.371122 7.379527 4.215821 40 H 4.696455 8.505552 2.160668 9.964106 6.000991 41 H 5.604509 9.412638 2.142998 9.806281 5.337804 42 H 1.080399 6.909027 4.871750 8.183147 3.147900 43 H 7.603217 1.079780 9.804564 2.944163 8.505572 44 H 3.132249 8.544238 5.901755 8.590540 1.080246 45 H 9.154377 2.749595 11.339724 2.161278 9.635786 46 H 7.196499 4.020892 8.792427 2.144873 6.898346 47 H 10.862917 5.081893 13.177288 3.404603 10.968235 48 H 9.294916 5.885235 11.078797 3.404178 8.681355 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807292 6.140268 8.074896 7.518576 8.387755 33 H 5.724590 4.787477 6.794089 6.022778 6.923414 34 H 6.984866 6.322483 8.189354 7.630354 8.475196 35 H 6.201035 4.735821 7.148478 5.915663 7.027951 36 H 7.666676 6.401590 8.731040 7.638419 8.720941 37 H 6.497508 5.640477 7.608525 6.886941 7.780720 38 H 6.924838 5.149678 7.760997 6.221477 7.457403 39 H 8.772271 6.956575 9.650648 8.027884 9.321807 40 H 11.142457 10.192729 12.370534 11.518846 12.544988 41 H 11.187971 9.439854 12.114730 10.513985 11.810245 42 H 9.237016 8.417045 10.346205 9.618861 10.521105 43 H 2.934382 4.300230 4.263924 5.301900 5.288472 44 H 9.791149 8.146065 10.496916 8.975634 10.125523 45 H 1.084572 3.401218 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395680 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236406 3.322795 0.000000 34 H 9.838763 2.599349 1.779409 0.000000 35 H 8.276776 3.058763 4.259737 4.719460 0.000000 36 H 10.007165 2.497068 4.737584 4.538237 1.776550 37 H 9.099182 2.478859 4.892906 4.857137 1.774753 38 H 8.622256 4.034567 2.556319 3.475374 3.465770 39 H 10.471525 4.284516 4.507677 4.623017 3.500536 40 H 13.903442 4.514612 6.141100 4.682136 6.489094 41 H 12.955056 5.776759 6.575484 6.169370 5.545274 42 H 11.799564 4.751276 3.639664 2.544304 6.733419 43 H 6.629431 5.160919 4.660308 5.261532 5.932036 44 H 11.106904 6.907161 4.771395 5.186528 7.116383 45 H 4.584848 6.835904 5.985315 7.040384 6.638558 46 H 4.601286 5.572684 4.241924 5.787931 3.924657 47 H 2.673354 8.952490 7.710983 9.048802 8.151694 48 H 2.675252 8.048008 6.473082 8.134714 6.157093 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112131 4.660644 2.414696 0.000000 40 H 5.009883 6.209471 6.026403 4.947787 0.000000 41 H 4.499220 6.267746 4.753821 2.497872 4.296041 42 H 6.248788 7.041057 4.525599 5.267602 4.288013 43 H 6.833542 5.631233 6.633600 8.310231 9.343378 44 H 7.179926 8.307797 3.719950 4.594414 6.798917 45 H 7.953339 6.666472 7.480576 9.285823 11.195897 46 H 5.599794 5.074441 4.191325 5.927632 9.422290 47 H 9.703167 8.499204 8.807802 10.712404 13.282507 48 H 7.902979 7.329414 6.275523 7.992183 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055943 0.000000 43 H 10.455580 7.578054 0.000000 44 H 5.572001 4.163240 9.349230 0.000000 45 H 11.632923 9.331879 2.300132 10.314533 0.000000 46 H 8.414606 7.799084 4.763036 7.313927 4.292612 47 H 13.168789 11.199550 4.723381 11.467413 2.457636 48 H 10.448736 9.981430 6.318022 8.882887 4.955220 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525698960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103956316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000119 -0.000001951 -0.000001069 2 9 0.000000109 -0.000001242 -0.000000358 3 9 -0.000000276 0.000000879 -0.000000351 4 8 -0.000000290 0.000000881 0.000000126 5 7 -0.000000556 -0.000000317 0.000001295 6 7 -0.000000192 -0.000000243 -0.000000588 7 7 0.000000250 0.000000392 0.000001979 8 7 0.000000196 -0.000000360 0.000002833 9 7 -0.000000142 0.000001092 0.000000400 10 6 0.000000119 0.000000029 0.000000018 11 6 0.000000060 -0.000000061 -0.000000848 12 6 0.000000087 -0.000000845 0.000000518 13 6 -0.000000087 0.000000306 0.000000053 14 6 -0.000000035 0.000000619 -0.000001557 15 6 0.000000185 -0.000000433 -0.000001188 16 6 0.000000359 -0.000000267 -0.000000375 17 6 -0.000000135 0.000001168 -0.000000064 18 6 0.000000255 -0.000000726 -0.000000668 19 6 -0.000000414 -0.000000183 -0.000000605 20 6 -0.000000046 0.000001377 -0.000000072 21 6 0.000000181 -0.000000960 0.000002043 22 6 0.000000060 -0.000001522 -0.000000908 23 6 0.000000300 0.000000683 -0.000000004 24 6 -0.000000041 -0.000000375 -0.000000513 25 6 -0.000000067 -0.000000103 0.000002410 26 6 -0.000000050 -0.000000840 -0.000000671 27 6 -0.000000098 0.000000477 0.000000026 28 6 -0.000000001 -0.000000389 -0.000000466 29 6 0.000000031 0.000000884 0.000000134 30 6 -0.000000008 0.000000402 -0.000000005 31 6 0.000000117 0.000000869 0.000000156 32 1 0.000000006 -0.000000796 -0.000001169 33 1 0.000000046 -0.000000666 0.000000814 34 1 0.000000044 -0.000001357 0.000000443 35 1 -0.000000072 0.000001078 -0.000001345 36 1 -0.000000073 0.000000866 -0.000001670 37 1 -0.000000002 0.000000338 -0.000002289 38 1 0.000000106 0.000000956 0.000000890 39 1 -0.000000098 0.000001662 0.000000205 40 1 0.000000115 -0.000000707 -0.000000457 41 1 -0.000000108 0.000002046 0.000000126 42 1 0.000000015 -0.000001476 0.000001579 43 1 0.000000119 -0.000002150 -0.000000906 44 1 -0.000000078 0.000000799 0.000003118 45 1 0.000000105 -0.000001405 -0.000000887 46 1 -0.000000073 0.000000830 -0.000000046 47 1 0.000000055 -0.000000775 -0.000000475 48 1 -0.000000101 0.000001519 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000072 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 52 DE= -5.59D-11 DEPred=-3.03D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00170 0.00301 0.00336 0.00454 0.00596 Eigenvalues --- 0.00799 0.01046 0.01264 0.01493 0.01547 Eigenvalues --- 0.01815 0.01849 0.01991 0.02098 0.02107 Eigenvalues --- 0.02153 0.02164 0.02179 0.02202 0.02210 Eigenvalues --- 0.02213 0.02223 0.02238 0.02249 0.02270 Eigenvalues --- 0.02274 0.02282 0.02290 0.02337 0.02511 Eigenvalues --- 0.02519 0.02725 0.02901 0.03068 0.03864 Eigenvalues --- 0.04894 0.05106 0.05178 0.05546 0.05632 Eigenvalues --- 0.05700 0.05818 0.06305 0.06391 0.06857 Eigenvalues --- 0.08104 0.08163 0.08248 0.09347 0.12463 Eigenvalues --- 0.14102 0.14930 0.15588 0.15957 0.15968 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16010 Eigenvalues --- 0.16027 0.16100 0.16117 0.16372 0.17102 Eigenvalues --- 0.17689 0.19337 0.20356 0.21909 0.22184 Eigenvalues --- 0.22772 0.22840 0.23338 0.24022 0.24096 Eigenvalues --- 0.24405 0.24734 0.24788 0.24967 0.25150 Eigenvalues --- 0.25240 0.25682 0.25926 0.26907 0.27468 Eigenvalues --- 0.28817 0.29495 0.29664 0.31182 0.31478 Eigenvalues --- 0.32112 0.32667 0.33340 0.34182 0.34517 Eigenvalues --- 0.34574 0.34687 0.34854 0.34920 0.35099 Eigenvalues --- 0.35472 0.35499 0.35503 0.35629 0.35659 Eigenvalues --- 0.35772 0.35792 0.36016 0.36076 0.36330 Eigenvalues --- 0.36889 0.40055 0.40799 0.42035 0.42456 Eigenvalues --- 0.43083 0.43590 0.44872 0.45930 0.46497 Eigenvalues --- 0.46807 0.47041 0.47335 0.47793 0.47889 Eigenvalues --- 0.48094 0.49350 0.50012 0.50734 0.52209 Eigenvalues --- 0.52778 0.53548 0.54819 0.56491 0.61167 Eigenvalues --- 0.63530 0.65271 1.27871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.00243251D-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: 0.40452 0.59548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.769859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717585 2.594867 2 9 0 -3.548885 -0.960049 1.777147 3 9 0 -6.994215 -0.946781 -1.385132 4 8 0 -0.814731 0.224331 -1.276504 5 7 0 -2.100903 2.015151 0.698655 6 7 0 1.550645 -1.061463 0.252431 7 7 0 -1.835328 2.723429 -0.423121 8 7 0 -3.641121 3.568934 0.632059 9 7 0 8.615214 1.016002 -1.665443 10 6 0 -1.510279 -0.227864 -0.142808 11 6 0 -0.881165 -1.590428 0.278637 12 6 0 -1.349932 0.812080 0.993764 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814170 -2.562916 -0.903290 15 6 0 0.483998 -1.421563 0.894140 16 6 0 -3.942758 -0.784147 0.493864 17 6 0 -3.470351 -0.264285 -1.768849 18 6 0 2.651111 -0.991320 1.079926 19 6 0 -5.287147 -0.962662 0.219549 20 6 0 -4.810679 -0.434008 -2.097303 21 6 0 -3.184570 2.525712 1.303062 22 6 0 2.406355 -1.310033 2.386947 23 6 0 -5.698075 -0.780117 -1.091668 24 6 0 3.944756 -0.575511 0.504434 25 6 0 -2.785581 3.642715 -0.415860 26 6 0 5.143237 -0.716535 1.213986 27 6 0 3.977279 -0.024076 -0.781764 28 6 0 6.345939 -0.307035 0.661190 29 6 0 5.175265 0.386834 -1.344818 30 6 0 6.365643 0.248584 -0.623066 31 6 0 7.609873 0.672949 -1.200409 32 1 0 -1.538168 -2.008874 1.046691 33 1 0 -0.293304 1.071691 1.084134 34 1 0 -1.708875 0.423952 1.946044 35 1 0 -0.148190 -2.172049 -1.673119 36 1 0 -1.807147 -2.710102 -1.334753 37 1 0 -0.434972 -3.531403 -0.568737 38 1 0 -0.996057 1.174847 -1.371525 39 1 0 -2.754128 -0.000361 -2.537219 40 1 0 -5.985245 -1.232237 1.001561 41 1 0 -5.166316 -0.301482 -3.111713 42 1 0 -3.592557 2.113097 2.214412 43 1 0 3.089861 -1.315477 3.222838 44 1 0 -2.856090 4.391349 -1.191429 45 1 0 5.145771 -1.161710 2.202980 46 1 0 3.049079 0.078147 -1.331587 47 1 0 7.270711 -0.420672 1.215329 48 1 0 5.193847 0.815735 -2.340322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605624 4.266513 6.290416 0.000000 5 N 5.066104 3.480174 6.087669 2.960156 0.000000 6 N 2.560480 5.323556 8.701115 3.096112 4.795671 7 N 5.960099 4.620115 6.403907 2.831143 1.352985 8 N 7.148107 4.672411 5.975281 4.776763 2.188824 9 N 9.352005 12.795371 15.734846 9.471108 11.019184 10 C 3.850973 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829410 12 C 3.657725 2.930789 6.372650 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855215 14 C 3.924686 4.151215 6.406014 2.812123 5.018028 15 C 1.746906 4.154135 7.832252 3.017840 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239154 9.955441 4.363786 5.636122 19 C 6.532830 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599853 21 C 5.930206 3.536666 5.813603 4.191259 1.341758 22 C 1.716892 5.996602 10.135643 5.113760 5.850004 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610672 11.107178 5.144337 6.580216 25 C 7.092854 5.155323 6.302029 4.038602 2.088036 26 C 4.711249 8.713749 12.414756 6.525730 7.759203 27 C 4.967389 8.004200 11.026746 4.823882 6.579846 28 C 6.084897 9.978944 13.511344 7.437217 8.760313 29 C 6.286412 9.363309 12.242402 5.992589 7.731094 30 C 6.763060 10.272277 13.434860 7.210086 8.749292 31 C 8.194840 11.664064 14.694796 8.436883 9.985345 32 H 2.779297 2.382558 6.067146 3.302696 4.078060 33 H 3.339774 3.899621 7.421167 2.561741 2.075120 34 H 3.325783 2.308597 6.396129 3.350247 2.059509 35 H 4.385404 4.993796 6.960767 2.518773 5.193365 36 H 4.793112 3.972437 5.478824 3.098254 5.152578 37 H 3.834860 4.670276 7.097214 3.840663 5.928395 38 H 5.210811 4.581359 6.362342 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867799 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411326 42 H 5.804318 3.104406 5.821585 4.844610 2.128883 43 H 2.454333 6.803624 11.093147 6.153123 6.663978 44 H 8.041776 6.158723 6.757014 4.640951 3.128744 45 H 4.446546 8.707413 12.660964 7.039567 8.054174 46 H 4.890843 7.367171 10.095599 3.866967 5.864826 47 H 6.788565 10.847591 14.509559 8.485260 9.696769 48 H 7.106886 9.825595 12.351830 6.130618 7.992956 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661731 12.728462 0.000000 10 C 3.196929 2.982342 4.422282 10.314613 0.000000 11 C 2.488813 4.473506 5.861850 10.037636 1.558840 12 C 3.531725 2.428256 3.602863 10.315866 1.548867 13 C 4.647679 3.362948 4.198846 11.763892 1.535951 14 C 3.030248 5.405439 6.924488 10.114486 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193473 4.365707 12.868792 2.575219 17 C 5.470965 3.662065 4.526267 12.153630 2.547002 18 C 1.378657 6.015534 7.783874 6.865633 4.403988 19 C 6.838584 5.090712 4.838897 14.168413 3.864707 20 C 6.810388 4.650270 4.984058 13.510871 3.841248 21 C 6.032736 2.199831 1.321740 12.260757 3.532134 22 C 2.313047 6.492855 7.965922 7.770600 4.786520 23 C 7.377649 5.257624 5.110435 14.436950 4.329314 24 C 2.455896 6.719578 8.645129 5.390219 5.504288 25 C 6.432632 1.322165 1.354816 11.766019 4.084401 26 C 3.735007 7.950713 9.791263 4.831918 6.808007 27 C 2.834481 6.439240 8.540997 4.834573 5.528389 28 C 4.871456 8.791619 10.712859 3.509025 7.897647 29 C 4.217421 7.446987 9.579273 3.511681 6.820497 30 C 5.066254 8.568592 10.617693 2.595390 7.904923 31 C 6.467857 9.696415 11.761358 1.159592 9.225354 32 H 3.327041 4.964206 5.975473 10.936028 2.141888 33 H 2.939765 2.716227 4.201009 9.323356 2.162234 34 H 3.962228 3.304016 3.918040 10.953547 2.197181 35 H 2.797710 5.326785 7.104456 9.325287 2.824357 36 H 4.063488 5.509549 6.830674 11.073338 2.769543 37 H 3.273774 6.411328 7.882645 10.187616 3.500153 38 H 3.758191 2.000488 4.091744 9.617076 1.934365 39 H 5.238239 3.568282 4.854992 11.447923 2.707789 40 H 7.574958 5.907523 5.355623 15.011359 4.726909 41 H 7.550668 5.241574 5.596621 13.919699 4.710246 42 H 6.354504 3.227528 2.150735 12.856382 3.920773 43 H 3.355149 7.339159 8.710667 7.736964 5.802737 44 H 7.158016 2.101002 2.148895 11.966974 4.924220 45 H 4.091408 8.409902 10.102289 5.634196 7.118833 46 H 2.460310 5.628522 7.797454 5.654457 4.721714 47 H 5.835833 9.771890 11.632938 3.488634 8.887491 48 H 4.849655 7.531551 9.719661 3.493039 7.131863 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490288 17 C 3.557350 3.645102 1.394742 3.617760 4.905882 18 C 3.671235 4.389535 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828531 20 C 4.735344 4.804602 2.437983 4.682947 6.160974 21 C 4.826772 2.529446 3.452179 6.031660 5.404312 22 C 3.915530 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202536 6.524792 24 C 4.936654 5.495323 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168724 26 C 6.158894 6.674309 8.317527 6.586553 4.723121 27 C 5.213673 5.677220 6.993856 5.423879 4.118815 28 C 7.350134 7.783922 9.412278 7.668361 5.971498 29 C 6.574611 6.944638 8.260500 6.690987 5.503747 30 C 7.530688 7.903276 9.389227 7.715749 6.299608 31 C 8.911126 9.225608 10.690016 9.029042 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053051 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737024 3.885829 2.128282 3.605530 4.927423 40 H 5.167451 5.066105 3.424094 5.669142 6.472904 41 H 5.614123 5.714871 3.422368 5.378883 7.016230 42 H 4.981463 2.865658 3.744820 6.269338 5.554749 43 H 4.951057 5.404353 7.173267 5.815711 3.496371 44 H 6.468623 4.455866 4.879414 7.253569 7.021092 45 H 6.341202 6.895810 8.601045 6.865362 4.848991 46 H 4.563308 5.029634 6.129375 4.699292 3.712497 47 H 8.288474 8.711157 10.405281 8.628040 6.867636 48 H 7.039484 7.344194 8.494951 7.041066 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490675 4.159614 6.817219 4.214686 4.792354 22 C 6.646168 7.273232 1.367401 8.000515 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761990 1.475671 9.244408 9.134917 25 C 4.665165 4.190959 7.298581 5.279306 4.852623 26 C 9.114738 9.126649 2.510810 10.480571 10.494041 27 C 8.058034 7.516597 2.481969 9.365530 8.895330 28 C 10.301112 10.112688 3.780917 11.659913 11.493282 29 C 9.374982 8.680463 3.761655 10.664447 10.047840 30 C 10.420038 9.915777 4.270280 11.745834 11.293781 31 C 11.766774 11.134312 5.706053 13.077638 12.501995 32 H 2.754565 3.834604 4.311216 3.979141 4.803564 33 H 4.136552 4.474145 3.595221 5.461187 5.726722 34 H 2.925502 4.168560 4.665044 4.208029 5.167779 35 H 4.584848 3.832164 4.099935 5.608358 4.993949 36 H 3.407928 2.989432 5.353593 4.192827 3.844904 37 H 4.580512 4.618209 4.323658 5.546478 5.574691 38 H 4.000048 2.889827 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387765 4.640393 7.064549 4.038738 5.153877 43 H 7.562231 8.310134 2.211255 8.906092 9.565533 44 H 5.550389 4.731349 8.028788 6.047010 5.284421 45 H 9.255538 9.529866 2.741096 10.621647 10.869815 46 H 7.277473 6.543045 2.667870 8.542948 7.913560 47 H 11.242531 11.149000 4.656681 12.608930 12.527318 48 H 9.698957 8.749934 4.629152 10.934663 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793844 8.835348 0.000000 24 C 7.815541 2.539695 9.776176 0.000000 25 C 2.088440 7.703352 5.338613 7.996112 0.000000 26 C 8.937140 3.036214 11.083958 1.399895 9.193781 27 C 7.882893 3.763271 9.709795 1.399801 7.701657 28 C 9.963285 4.416397 12.180090 2.421224 10.007258 29 C 9.026235 4.946947 10.938711 2.420743 8.650942 30 C 10.005092 5.212046 12.116564 2.794831 9.762580 31 C 11.234772 6.624042 13.387483 4.230629 10.839764 32 H 4.831028 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828588 6.113498 4.583719 3.882215 34 H 2.647356 4.487340 5.156665 5.919520 4.135012 35 H 6.336104 4.873695 5.751242 4.903354 6.507535 36 H 6.022384 5.793518 4.350087 6.404958 6.493072 37 H 6.910322 4.663013 5.961819 5.391754 7.550941 38 H 3.710504 5.645985 5.099920 5.567280 3.194693 39 H 4.616717 7.252119 3.371122 7.379533 4.215822 40 H 4.696473 8.505545 2.160668 9.964103 6.001008 41 H 5.604514 9.412639 2.142998 9.806286 5.337810 42 H 1.080399 6.909018 4.871762 8.183137 3.147900 43 H 7.603207 1.079780 9.804560 2.944166 8.505564 44 H 3.132249 8.544229 5.901771 8.590527 1.080246 45 H 9.154316 2.749589 11.339723 2.161278 9.635723 46 H 7.196550 4.020899 8.792434 2.144873 6.898403 47 H 10.862862 5.081890 13.177286 3.404603 10.968177 48 H 9.294953 5.885241 11.078802 3.404178 8.681396 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518571 8.387755 33 H 5.724560 4.787500 6.794064 6.022797 6.923411 34 H 6.984845 6.322500 8.189336 7.630369 8.475195 35 H 6.201056 4.735800 7.148495 5.915644 7.027951 36 H 7.666695 6.401572 8.731055 7.638403 8.720942 37 H 6.497537 5.640451 7.608549 6.886918 7.780721 38 H 6.924819 5.149689 7.760979 6.221486 7.457398 39 H 8.772276 6.956582 9.650652 8.027890 9.321812 40 H 11.142449 10.192732 12.370527 11.518848 12.544986 41 H 11.187976 9.439859 12.114736 10.513990 11.810250 42 H 9.236978 8.417065 10.346170 9.618877 10.521095 43 H 2.934377 4.300240 4.263923 5.301911 5.288479 44 H 9.791105 8.146087 10.496873 8.975652 10.125508 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236403 3.322795 0.000000 34 H 9.838761 2.599350 1.779409 0.000000 35 H 8.276775 3.058763 4.259736 4.719460 0.000000 36 H 10.007165 2.497068 4.737583 4.538236 1.776550 37 H 9.099182 2.478859 4.892906 4.857137 1.774753 38 H 8.622250 4.034567 2.556318 3.475373 3.465768 39 H 10.471529 4.284518 4.507676 4.623012 3.500544 40 H 13.903440 4.514609 6.141099 4.682131 6.489096 41 H 12.955060 5.776761 6.575483 6.169364 5.545282 42 H 11.799553 4.751287 3.639660 2.544305 6.733427 43 H 6.629439 5.160917 4.660304 5.261529 5.932039 44 H 11.106888 6.907167 4.771392 5.186528 7.116385 45 H 4.584848 6.835914 5.985268 7.040349 6.638595 46 H 4.601286 5.572674 4.241976 5.787968 3.924609 47 H 2.673354 8.952496 7.710946 9.048774 8.151721 48 H 2.675252 8.047999 6.473116 8.134740 6.157059 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112136 4.660651 2.414699 0.000000 40 H 5.009885 6.209471 6.026408 4.947787 0.000000 41 H 4.499227 6.267753 4.753826 2.497872 4.296042 42 H 6.248801 7.041068 4.525602 5.267605 4.288033 43 H 6.833542 5.631235 6.633597 8.310234 9.343369 44 H 7.179933 8.307801 3.719952 4.594417 6.798937 45 H 7.953373 6.666524 7.480550 9.285829 11.195887 46 H 5.599757 5.074387 4.191357 5.927641 9.422298 47 H 9.703191 8.499241 8.807777 10.712408 13.282496 48 H 7.902949 7.329374 6.275543 7.992189 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055949 0.000000 43 H 10.455581 7.578044 0.000000 44 H 5.572010 4.163240 9.349222 0.000000 45 H 11.632931 9.331820 2.300113 10.314468 0.000000 46 H 8.414611 7.799132 4.763049 7.313986 4.292613 47 H 13.168794 11.199497 4.723376 11.467350 2.457634 48 H 10.448741 9.981465 6.318035 8.882931 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521686164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099944028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3181 641. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000096 -0.000001779 -0.000001107 2 9 0.000000089 -0.000001219 -0.000000436 3 9 -0.000000060 0.000000887 -0.000000279 4 8 -0.000000089 0.000000872 0.000000210 5 7 0.000000003 -0.000000516 0.000001460 6 7 0.000000080 -0.000000164 -0.000000689 7 7 0.000000035 0.000000289 0.000001974 8 7 0.000000029 -0.000000420 0.000002606 9 7 -0.000000036 0.000001131 0.000000380 10 6 0.000000009 0.000000078 -0.000000013 11 6 -0.000000006 -0.000000183 -0.000000911 12 6 0.000000042 -0.000000684 0.000000655 13 6 -0.000000025 0.000000293 -0.000000126 14 6 -0.000000036 0.000000562 -0.000001622 15 6 0.000000015 -0.000000609 -0.000000897 16 6 0.000000039 -0.000000346 -0.000000285 17 6 -0.000000087 0.000001144 0.000000009 18 6 0.000000077 -0.000000748 -0.000000679 19 6 0.000000000 -0.000000179 -0.000000350 20 6 -0.000000049 0.000001378 -0.000000026 21 6 0.000000039 -0.000000892 0.000001910 22 6 0.000000101 -0.000001560 -0.000000966 23 6 -0.000000049 0.000000699 -0.000000239 24 6 -0.000000035 -0.000000344 -0.000000503 25 6 -0.000000059 0.000000216 0.000002579 26 6 0.000000038 -0.000000808 -0.000000613 27 6 -0.000000009 0.000000516 -0.000000126 28 6 0.000000053 -0.000000445 -0.000000370 29 6 -0.000000120 0.000000886 0.000000118 30 6 -0.000000021 0.000000421 -0.000000034 31 6 -0.000000068 0.000000796 0.000000208 32 1 0.000000042 -0.000000706 -0.000001211 33 1 0.000000038 -0.000000735 0.000000789 34 1 0.000000079 -0.000001323 0.000000426 35 1 -0.000000056 0.000001102 -0.000001376 36 1 -0.000000040 0.000000873 -0.000001664 37 1 -0.000000018 0.000000360 -0.000002261 38 1 -0.000000035 0.000000880 0.000000902 39 1 -0.000000101 0.000001664 0.000000197 40 1 0.000000042 -0.000000698 -0.000000500 41 1 -0.000000129 0.000002039 0.000000077 42 1 0.000000079 -0.000001500 0.000001619 43 1 0.000000135 -0.000002153 -0.000000929 44 1 -0.000000058 0.000000762 0.000003109 45 1 0.000000100 -0.000001486 -0.000000924 46 1 -0.000000033 0.000000898 0.000000013 47 1 0.000000057 -0.000000830 -0.000000518 48 1 -0.000000099 0.000001579 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 Search for a local minimum. Step number 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 53 DE= -1.32D-11 DEPred=-3.77D-11 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00139 0.00304 0.00347 0.00445 0.00595 Eigenvalues --- 0.00789 0.01052 0.01278 0.01493 0.01547 Eigenvalues --- 0.01815 0.01851 0.01993 0.02099 0.02107 Eigenvalues --- 0.02153 0.02163 0.02181 0.02203 0.02210 Eigenvalues --- 0.02213 0.02223 0.02238 0.02252 0.02271 Eigenvalues --- 0.02274 0.02283 0.02290 0.02339 0.02507 Eigenvalues --- 0.02520 0.02719 0.02903 0.03056 0.03865 Eigenvalues --- 0.04895 0.05104 0.05175 0.05547 0.05633 Eigenvalues --- 0.05700 0.05836 0.06394 0.06408 0.06826 Eigenvalues --- 0.08121 0.08169 0.08257 0.09357 0.12473 Eigenvalues --- 0.14267 0.14968 0.15606 0.15956 0.15969 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16027 0.16094 0.16118 0.16350 0.17107 Eigenvalues --- 0.17688 0.19331 0.20410 0.21947 0.22236 Eigenvalues --- 0.22774 0.22972 0.23347 0.24024 0.24142 Eigenvalues --- 0.24380 0.24728 0.24795 0.24965 0.25147 Eigenvalues --- 0.25214 0.25684 0.25927 0.26912 0.27482 Eigenvalues --- 0.28818 0.29577 0.29719 0.31265 0.31490 Eigenvalues --- 0.32104 0.32703 0.33351 0.34180 0.34517 Eigenvalues --- 0.34574 0.34688 0.34859 0.34922 0.35114 Eigenvalues --- 0.35476 0.35500 0.35504 0.35632 0.35657 Eigenvalues --- 0.35771 0.35796 0.36016 0.36081 0.36335 Eigenvalues --- 0.36875 0.40110 0.40816 0.42044 0.42459 Eigenvalues --- 0.43154 0.43590 0.44891 0.45951 0.46507 Eigenvalues --- 0.46802 0.47033 0.47332 0.47798 0.47914 Eigenvalues --- 0.48103 0.49366 0.49991 0.50706 0.52246 Eigenvalues --- 0.52786 0.53557 0.54860 0.56506 0.61203 Eigenvalues --- 0.63492 0.65294 1.27881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.84788310D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75267 0.24733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00407 -0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93290 0.00000 0.00001 0.00000 0.00001 -2.93288 D90 0.21053 0.00000 0.00001 0.00000 0.00001 0.21054 D91 0.22427 0.00000 0.00001 0.00000 0.00001 0.22429 D92 -2.91549 0.00000 0.00001 0.00000 0.00001 -2.91547 D93 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.044595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717586 2.594867 2 9 0 -3.548883 -0.960045 1.777148 3 9 0 -6.994216 -0.946782 -1.385127 4 8 0 -0.814731 0.224328 -1.276506 5 7 0 -2.100901 2.015152 0.698650 6 7 0 1.550644 -1.061463 0.252431 7 7 0 -1.835327 2.723427 -0.423128 8 7 0 -3.641119 3.568935 0.632053 9 7 0 8.615213 1.016007 -1.665439 10 6 0 -1.510279 -0.227865 -0.142809 11 6 0 -0.881165 -1.590429 0.278638 12 6 0 -1.349930 0.812081 0.993761 13 6 0 -2.997593 -0.431978 -0.467432 14 6 0 -0.814171 -2.562918 -0.903288 15 6 0 0.483997 -1.421563 0.894141 16 6 0 -3.942757 -0.784145 0.493865 17 6 0 -3.470352 -0.264288 -1.768848 18 6 0 2.651111 -0.991320 1.079927 19 6 0 -5.287146 -0.962660 0.219552 20 6 0 -4.810680 -0.434012 -2.097301 21 6 0 -3.184567 2.525714 1.303057 22 6 0 2.406355 -1.310033 2.386947 23 6 0 -5.698076 -0.780118 -1.091665 24 6 0 3.944756 -0.575511 0.504435 25 6 0 -2.785580 3.642713 -0.415869 26 6 0 5.143238 -0.716550 1.213981 27 6 0 3.977276 -0.024060 -0.781756 28 6 0 6.345940 -0.307049 0.661185 29 6 0 5.175262 0.386852 -1.344810 30 6 0 6.365642 0.248586 -0.623063 31 6 0 7.609872 0.672953 -1.200406 32 1 0 -1.538169 -2.008873 1.046692 33 1 0 -0.293302 1.071692 1.084129 34 1 0 -1.708873 0.423955 1.946042 35 1 0 -0.148190 -2.172053 -1.673117 36 1 0 -1.807148 -2.710104 -1.334751 37 1 0 -0.434974 -3.531405 -0.568732 38 1 0 -0.996057 1.174844 -1.371529 39 1 0 -2.754130 -0.000366 -2.537220 40 1 0 -5.985244 -1.232234 1.001565 41 1 0 -5.166318 -0.301488 -3.111711 42 1 0 -3.592553 2.113102 2.214409 43 1 0 3.089861 -1.315476 3.222838 44 1 0 -2.856090 4.391345 -1.191439 45 1 0 5.145773 -1.161739 2.202969 46 1 0 3.049075 0.078174 -1.331574 47 1 0 7.270714 -0.420697 1.215319 48 1 0 5.193843 0.815765 -2.340308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605626 4.266513 6.290416 0.000000 5 N 5.066106 3.480173 6.087669 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096112 4.795670 7 N 5.960102 4.620114 6.403907 2.831142 1.352985 8 N 7.148109 4.672410 5.975281 4.776763 2.188824 9 N 9.352004 12.795368 15.734847 9.471108 11.019179 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657727 2.930788 6.372650 2.405411 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855215 14 C 3.924685 4.151216 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832251 3.017841 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744717 3.627643 18 C 2.535912 6.239152 9.955441 4.363787 5.636121 19 C 6.532829 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132158 4.599853 21 C 5.930208 3.536666 5.813604 4.191259 1.341758 22 C 1.716892 5.996600 10.135642 5.113761 5.850005 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610670 11.107178 5.144338 6.580214 25 C 7.092856 5.155321 6.302027 4.038601 2.088036 26 C 4.711249 8.713749 12.414756 6.525732 7.759208 27 C 4.967388 8.004195 11.026746 4.823879 6.579835 28 C 6.084897 9.978943 13.511344 7.437219 8.760316 29 C 6.286411 9.363304 12.242402 5.992587 7.731082 30 C 6.763060 10.272275 13.434860 7.210086 8.749288 31 C 8.194839 11.664061 14.694797 8.436883 9.985340 32 H 2.779297 2.382557 6.067144 3.302696 4.078060 33 H 3.339777 3.899620 7.421166 2.561740 2.075120 34 H 3.325785 2.308597 6.396128 3.350247 2.059509 35 H 4.385403 4.993797 6.960768 2.518773 5.193365 36 H 4.793111 3.972439 5.478825 3.098254 5.152577 37 H 3.834858 4.670277 7.097214 3.840663 5.928395 38 H 5.210813 4.581358 6.362342 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324038 3.867799 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411326 42 H 5.804320 3.104406 5.821586 4.844610 2.128884 43 H 2.454333 6.803622 11.093146 6.153124 6.663979 44 H 8.041778 6.158721 6.757011 4.640949 3.128744 45 H 4.446546 8.707414 12.660963 7.039570 8.054185 46 H 4.890842 7.367165 10.095598 3.866962 5.864806 47 H 6.788565 10.847591 14.509560 8.485262 9.696777 48 H 7.106885 9.825589 12.351831 6.130614 7.992939 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609352 10.661727 12.728456 0.000000 10 C 3.196928 2.982341 4.422282 10.314612 0.000000 11 C 2.488813 4.473506 5.861850 10.037637 1.558840 12 C 3.531723 2.428256 3.602863 10.315862 1.548867 13 C 4.647679 3.362947 4.198846 11.763892 1.535951 14 C 3.030249 5.405438 6.924488 10.114488 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193471 4.365706 12.868790 2.575219 17 C 5.470966 3.662065 4.526267 12.153631 2.547002 18 C 1.378657 6.015534 7.783873 6.865633 4.403988 19 C 6.838583 5.090711 4.838897 14.168413 3.864707 20 C 6.810389 4.650270 4.984058 13.510873 3.841248 21 C 6.032734 2.199831 1.321740 12.260751 3.532134 22 C 2.313047 6.492856 7.965923 7.770599 4.786520 23 C 7.377649 5.257624 5.110435 14.436951 4.329314 24 C 2.455896 6.719577 8.645126 5.390219 5.504288 25 C 6.432631 1.322165 1.354816 11.766015 4.084400 26 C 3.735006 7.950719 9.791269 4.831918 6.808008 27 C 2.834483 6.439228 8.540984 4.834573 5.528386 28 C 4.871456 8.791623 10.712863 3.509025 7.897648 29 C 4.217422 7.446975 9.579259 3.511681 6.820494 30 C 5.066254 8.568588 10.617688 2.595390 7.904922 31 C 6.467857 9.696411 11.761352 1.159592 9.225353 32 H 3.327041 4.964206 5.975472 10.936029 2.141887 33 H 2.939763 2.716228 4.201009 9.323351 2.162234 34 H 3.962226 3.304016 3.918040 10.953542 2.197181 35 H 2.797711 5.326784 7.104457 9.325290 2.824358 36 H 4.063488 5.509548 6.830674 11.073341 2.769543 37 H 3.273775 6.411327 7.882645 10.187620 3.500153 38 H 3.758192 2.000487 4.091743 9.617075 1.934365 39 H 5.238240 3.568282 4.854992 11.447925 2.707789 40 H 7.574958 5.907522 5.355622 15.011358 4.726909 41 H 7.550669 5.241573 5.596622 13.919702 4.710246 42 H 6.354502 3.227528 2.150735 12.856376 3.920774 43 H 3.355149 7.339161 8.710668 7.736963 5.802738 44 H 7.158015 2.101002 2.148895 11.966971 4.924219 45 H 4.091406 8.409914 10.102303 5.634197 7.118836 46 H 2.460313 5.628501 7.797432 5.654458 4.721709 47 H 5.835832 9.771899 11.632947 3.488634 8.887493 48 H 4.849657 7.531532 9.719641 3.493039 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389534 5.883454 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735343 4.804602 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452179 6.031660 5.404311 22 C 3.915530 4.533654 6.174230 4.771494 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495321 7.011514 5.345920 3.583926 25 C 5.612033 3.472841 4.080529 6.529464 6.168724 26 C 6.158893 6.674312 8.317527 6.586549 4.723120 27 C 5.213674 5.677211 6.993854 5.423886 4.118816 28 C 7.350133 7.783924 9.412279 7.668358 5.971498 29 C 6.574613 6.944629 8.260498 6.690994 5.503747 30 C 7.530688 7.903272 9.389226 7.715751 6.299608 31 C 8.911127 9.225605 10.690016 9.029044 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771366 3.750354 39 H 3.737024 3.885829 2.128282 3.605530 4.927424 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981463 2.865658 3.744821 6.269339 5.554748 43 H 4.951057 5.404353 7.173267 5.815711 3.496371 44 H 6.468622 4.455866 4.879411 7.253568 7.021092 45 H 6.341199 6.895818 8.601047 6.865353 4.848989 46 H 4.563311 5.029618 6.129371 4.699306 3.712499 47 H 8.288473 8.711162 10.405283 8.628034 6.867635 48 H 7.039486 7.344181 8.494948 7.041077 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490675 4.159614 6.817218 4.214686 4.792354 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475671 9.244407 9.134918 25 C 4.665163 4.190958 7.298581 5.279304 4.852621 26 C 9.114738 9.126650 2.510810 10.480571 10.494042 27 C 8.058031 7.516597 2.481969 9.365528 8.895331 28 C 10.301112 10.112689 3.780917 11.659912 11.493283 29 C 9.374979 8.680463 3.761655 10.664446 10.047841 30 C 10.420037 9.915778 4.270280 11.745833 11.293782 31 C 11.766772 11.134312 5.706052 13.077637 12.501996 32 H 2.754564 3.834603 4.311215 3.979140 4.803563 33 H 4.136552 4.474145 3.595220 5.461187 5.726722 34 H 2.925502 4.168560 4.665042 4.208029 5.167779 35 H 4.584849 3.832165 4.099935 5.608359 4.993950 36 H 3.407930 2.989432 5.353593 4.192828 3.844904 37 H 4.580513 4.618209 4.323658 5.546478 5.574691 38 H 4.000047 2.889827 4.899361 5.051130 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387766 4.640394 7.064547 4.038739 5.153879 43 H 7.562230 8.310134 2.211255 8.906091 9.565533 44 H 5.550387 4.731347 8.028789 6.047008 5.284418 45 H 9.255539 9.529867 2.741096 10.621647 10.869815 46 H 7.277468 6.543044 2.667870 8.542946 7.913560 47 H 11.242532 11.149001 4.656681 12.608931 12.527319 48 H 9.698954 8.749934 4.629152 10.934661 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793845 8.835347 0.000000 24 C 7.815539 2.539695 9.776175 0.000000 25 C 2.088440 7.703354 5.338611 7.996111 0.000000 26 C 8.937145 3.036214 11.083959 1.399895 9.193789 27 C 7.882880 3.763270 9.709795 1.399801 7.701644 28 C 9.963288 4.416397 12.180090 2.421224 10.007264 29 C 9.026222 4.946946 10.938710 2.420743 8.650929 30 C 10.005087 5.212045 12.116564 2.794831 9.762577 31 C 11.234766 6.624041 13.387484 4.230629 10.839760 32 H 4.831028 4.224207 4.836036 5.693069 5.969551 33 H 3.243690 3.828589 6.113498 4.583717 3.882215 34 H 2.647356 4.487340 5.156665 5.919517 4.135011 35 H 6.336104 4.873695 5.751243 4.903355 6.507534 36 H 6.022384 5.793517 4.350087 6.404958 6.493071 37 H 6.910322 4.663012 5.961819 5.391756 7.550940 38 H 3.710504 5.645987 5.099920 5.567281 3.194692 39 H 4.616718 7.252120 3.371122 7.379534 4.215821 40 H 4.696473 8.505544 2.160668 9.964102 6.001006 41 H 5.604515 9.412639 2.142998 9.806287 5.337808 42 H 1.080399 6.909017 4.871763 8.183133 3.147900 43 H 7.603207 1.079780 9.804559 2.944165 8.505565 44 H 3.132249 8.544231 5.901769 8.590527 1.080246 45 H 9.154328 2.749591 11.339723 2.161278 9.635737 46 H 7.196530 4.020897 8.792433 2.144873 6.898381 47 H 10.862870 5.081891 13.177286 3.404603 10.968188 48 H 9.294934 5.885239 11.078802 3.404178 8.681376 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724565 4.787488 6.794067 6.022785 6.923406 34 H 6.984847 6.322491 8.189337 7.630360 8.475191 35 H 6.201051 4.735808 7.148492 5.915651 7.027953 36 H 7.666691 6.401578 8.731052 7.638409 8.720943 37 H 6.497532 5.640461 7.608545 6.886928 7.780724 38 H 6.924823 5.149684 7.760983 6.221481 7.457397 39 H 8.772277 6.956582 9.650653 8.027891 9.321814 40 H 11.142449 10.192730 12.370527 11.518846 12.544985 41 H 11.187977 9.439861 12.114737 10.513992 11.810252 42 H 9.236982 8.417053 10.346172 9.618865 10.521089 43 H 2.934378 4.300237 4.263924 5.301908 5.288478 44 H 9.791113 8.146075 10.496879 8.975639 10.125505 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236398 3.322796 0.000000 34 H 9.838757 2.599350 1.779409 0.000000 35 H 8.276777 3.058763 4.259735 4.719459 0.000000 36 H 10.007167 2.497068 4.737583 4.538236 1.776550 37 H 9.099185 2.478859 4.892905 4.857137 1.774753 38 H 8.622250 4.034567 2.556318 3.475373 3.465769 39 H 10.471531 4.284517 4.507676 4.623012 3.500545 40 H 13.903438 4.514608 6.141099 4.682131 6.489097 41 H 12.955063 5.776760 6.575483 6.169364 5.545284 42 H 11.799547 4.751288 3.639660 2.544305 6.733427 43 H 6.629437 5.160917 4.660305 5.261528 5.932038 44 H 11.106884 6.907165 4.771392 5.186528 7.116384 45 H 4.584848 6.835912 5.985278 7.040356 6.638586 46 H 4.601286 5.572677 4.241956 5.787953 3.924625 47 H 2.673354 8.952494 7.710952 9.048778 8.151715 48 H 2.675252 8.048001 6.473100 8.134727 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112135 4.660650 2.414699 0.000000 40 H 5.009887 6.209471 6.026408 4.947787 0.000000 41 H 4.499227 6.267753 4.753826 2.497872 4.296042 42 H 6.248802 7.041068 4.525602 5.267606 4.288034 43 H 6.833542 5.631235 6.633599 8.310235 9.343367 44 H 7.179930 8.307800 3.719951 4.594415 6.798935 45 H 7.953364 6.666512 7.480557 9.285830 11.195887 46 H 5.599769 5.074405 4.191345 5.927642 9.422295 47 H 9.703186 8.499233 8.807783 10.712409 13.282497 48 H 7.902959 7.329389 6.275534 7.992190 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455581 7.578043 0.000000 44 H 5.572008 4.163240 9.349224 0.000000 45 H 11.632930 9.331830 2.300118 10.314483 0.000000 46 H 8.414613 7.799112 4.763045 7.313963 4.292612 47 H 13.168795 11.199504 4.723378 11.467362 2.457635 48 H 10.448743 9.981446 6.318032 8.882910 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522932033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101189853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2389 903. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000091 -0.000001696 -0.000001073 2 9 0.000000065 -0.000001214 -0.000000420 3 9 -0.000000057 0.000000886 -0.000000284 4 8 -0.000000093 0.000000772 0.000000215 5 7 0.000000038 -0.000000481 0.000001628 6 7 -0.000000082 -0.000000147 -0.000000691 7 7 -0.000000126 0.000000208 0.000001905 8 7 -0.000000017 -0.000000509 0.000002539 9 7 -0.000000131 0.000001092 0.000000417 10 6 0.000000048 0.000000078 -0.000000024 11 6 0.000000021 -0.000000202 -0.000000927 12 6 0.000000055 -0.000000686 0.000000672 13 6 -0.000000006 0.000000260 -0.000000094 14 6 -0.000000024 0.000000579 -0.000001614 15 6 0.000000145 -0.000000633 -0.000000991 16 6 0.000000014 -0.000000367 -0.000000299 17 6 -0.000000110 0.000001152 -0.000000018 18 6 0.000000013 -0.000000692 -0.000000731 19 6 -0.000000014 -0.000000178 -0.000000382 20 6 -0.000000086 0.000001372 -0.000000017 21 6 0.000000061 -0.000000906 0.000001854 22 6 0.000000116 -0.000001678 -0.000000862 23 6 -0.000000013 0.000000704 -0.000000203 24 6 0.000000058 -0.000000334 -0.000000446 25 6 0.000000046 0.000000426 0.000002648 26 6 0.000000047 -0.000000793 -0.000000604 27 6 -0.000000063 0.000000487 -0.000000131 28 6 -0.000000007 -0.000000460 -0.000000264 29 6 -0.000000119 0.000000872 0.000000037 30 6 -0.000000090 0.000000390 0.000000005 31 6 0.000000172 0.000000887 0.000000104 32 1 0.000000046 -0.000000704 -0.000001212 33 1 0.000000048 -0.000000732 0.000000799 34 1 0.000000084 -0.000001322 0.000000419 35 1 -0.000000064 0.000001100 -0.000001374 36 1 -0.000000053 0.000000874 -0.000001669 37 1 -0.000000020 0.000000366 -0.000002267 38 1 -0.000000040 0.000000904 0.000000903 39 1 -0.000000079 0.000001678 0.000000186 40 1 0.000000052 -0.000000701 -0.000000507 41 1 -0.000000126 0.000002047 0.000000078 42 1 0.000000094 -0.000001499 0.000001599 43 1 0.000000140 -0.000002166 -0.000000933 44 1 -0.000000062 0.000000776 0.000003106 45 1 0.000000093 -0.000001421 -0.000000917 46 1 -0.000000048 0.000000844 -0.000000026 47 1 0.000000070 -0.000000766 -0.000000492 48 1 -0.000000083 0.000001531 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000056 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 54 DE= 2.86D-11 DEPred=-4.04D-12 R=-7.08D+00 Trust test=-7.08D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00194 0.00300 0.00311 0.00492 0.00590 Eigenvalues --- 0.00825 0.01049 0.01270 0.01499 0.01551 Eigenvalues --- 0.01804 0.01848 0.01991 0.02098 0.02107 Eigenvalues --- 0.02153 0.02164 0.02180 0.02203 0.02210 Eigenvalues --- 0.02213 0.02223 0.02238 0.02254 0.02271 Eigenvalues --- 0.02274 0.02282 0.02290 0.02338 0.02510 Eigenvalues --- 0.02520 0.02716 0.02905 0.03049 0.03864 Eigenvalues --- 0.04902 0.05129 0.05179 0.05557 0.05632 Eigenvalues --- 0.05700 0.05812 0.06293 0.06377 0.06847 Eigenvalues --- 0.08113 0.08156 0.08249 0.09347 0.12479 Eigenvalues --- 0.14091 0.14915 0.15564 0.15953 0.15967 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16027 0.16097 0.16116 0.16353 0.17097 Eigenvalues --- 0.17721 0.19324 0.20311 0.21911 0.22180 Eigenvalues --- 0.22769 0.22854 0.23334 0.24011 0.24109 Eigenvalues --- 0.24412 0.24719 0.24781 0.24967 0.25142 Eigenvalues --- 0.25223 0.25676 0.25924 0.26908 0.27478 Eigenvalues --- 0.28788 0.29540 0.29662 0.31210 0.31487 Eigenvalues --- 0.32074 0.32663 0.33339 0.34168 0.34517 Eigenvalues --- 0.34574 0.34687 0.34852 0.34916 0.35101 Eigenvalues --- 0.35472 0.35498 0.35504 0.35629 0.35655 Eigenvalues --- 0.35767 0.35793 0.36010 0.36077 0.36330 Eigenvalues --- 0.36867 0.40169 0.40864 0.42052 0.42475 Eigenvalues --- 0.43113 0.43560 0.44852 0.45920 0.46463 Eigenvalues --- 0.46791 0.46997 0.47289 0.47786 0.47889 Eigenvalues --- 0.48100 0.49230 0.49951 0.50701 0.52211 Eigenvalues --- 0.52787 0.53549 0.54806 0.56523 0.61182 Eigenvalues --- 0.63488 0.65292 1.27851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.79643701D-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= 1.94085893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 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A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.530716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717606 2.594858 2 9 0 -3.548885 -0.960058 1.777141 3 9 0 -6.994214 -0.946765 -1.385140 4 8 0 -0.814730 0.224342 -1.276500 5 7 0 -2.100900 2.015147 0.698675 6 7 0 1.550644 -1.061462 0.252428 7 7 0 -1.835323 2.723437 -0.423094 8 7 0 -3.641128 3.568922 0.632083 9 7 0 8.615212 1.015996 -1.665453 10 6 0 -1.510278 -0.227861 -0.142807 11 6 0 -0.881165 -1.590429 0.278628 12 6 0 -1.349929 0.812074 0.993773 13 6 0 -2.997592 -0.431971 -0.467434 14 6 0 -0.814170 -2.562909 -0.903305 15 6 0 0.483997 -1.421569 0.894134 16 6 0 -3.942757 -0.784146 0.493859 17 6 0 -3.470349 -0.264268 -1.768850 18 6 0 2.651110 -0.991325 1.079924 19 6 0 -5.287146 -0.962659 0.219542 20 6 0 -4.810677 -0.433987 -2.097306 21 6 0 -3.184575 2.525696 1.303079 22 6 0 2.406354 -1.310051 2.386941 23 6 0 -5.698074 -0.780104 -1.091674 24 6 0 3.944756 -0.575513 0.504433 25 6 0 -2.785582 3.642717 -0.415830 26 6 0 5.143226 -0.716456 1.214018 27 6 0 3.977288 -0.024157 -0.781799 28 6 0 6.345928 -0.306957 0.661219 29 6 0 5.175274 0.386751 -1.344857 30 6 0 6.365642 0.248580 -0.623072 31 6 0 7.609871 0.672943 -1.200418 32 1 0 -1.538170 -2.008878 1.046679 33 1 0 -0.293301 1.071685 1.084142 34 1 0 -1.708870 0.423939 1.946050 35 1 0 -0.148187 -2.172039 -1.673129 36 1 0 -1.807146 -2.710090 -1.334772 37 1 0 -0.434976 -3.531399 -0.568756 38 1 0 -0.996053 1.174859 -1.371513 39 1 0 -2.754125 -0.000338 -2.537217 40 1 0 -5.985246 -1.232240 1.001551 41 1 0 -5.166313 -0.301453 -3.111715 42 1 0 -3.592564 2.113070 2.214423 43 1 0 3.089859 -1.315510 3.222833 44 1 0 -2.856090 4.391358 -1.191392 45 1 0 5.145755 -1.161562 2.203042 46 1 0 3.049097 0.078005 -1.331646 47 1 0 7.270692 -0.420530 1.215384 48 1 0 5.193863 0.815588 -2.340387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605627 4.266513 6.290414 0.000000 5 N 5.066104 3.480172 6.087670 2.960158 0.000000 6 N 2.560480 5.323555 8.701114 3.096112 4.795669 7 N 5.960100 4.620115 6.403910 2.831146 1.352985 8 N 7.148108 4.672400 5.975266 4.776759 2.188824 9 N 9.352008 12.795370 15.734839 9.471104 11.019186 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657725 2.930789 6.372652 2.405412 1.448594 13 C 5.008645 2.370848 4.132818 2.418723 2.855215 14 C 3.924685 4.151215 6.406015 2.812125 5.018029 15 C 1.746906 4.154135 7.832252 3.017842 4.304755 16 C 5.227048 1.353844 3.587264 3.733065 3.357147 17 C 6.243279 3.614462 3.609800 2.744715 3.627644 18 C 2.535912 6.239154 9.955441 4.363787 5.636118 19 C 6.532831 2.334024 2.342933 4.863087 4.387375 20 C 7.389344 4.108552 2.353285 4.132156 4.599854 21 C 5.930207 3.536656 5.813592 4.191256 1.341759 22 C 1.716892 5.996602 10.135643 5.113761 5.850003 23 C 7.487793 3.589080 1.339356 4.989000 4.894736 24 C 3.983822 7.610671 11.107176 5.144336 6.580213 25 C 7.092855 5.155317 6.302022 4.038601 2.088036 26 C 4.711249 8.713740 12.414754 6.525721 7.759163 27 C 4.967393 8.004210 11.026744 4.823891 6.579889 28 C 6.084898 9.978935 13.511340 7.437207 8.760278 29 C 6.286416 9.363317 12.242398 5.992595 7.731132 30 C 6.763063 10.272277 13.434855 7.210083 8.749292 31 C 8.194843 11.664064 14.694790 8.436879 9.985346 32 H 2.779298 2.382556 6.067144 3.302696 4.078057 33 H 3.339777 3.899622 7.421167 2.561740 2.075120 34 H 3.325781 2.308600 6.396132 3.350247 2.059509 35 H 4.385401 4.993797 6.960770 2.518777 5.193368 36 H 4.793111 3.972438 5.478825 3.098254 5.152578 37 H 3.834857 4.670274 7.097212 3.840665 5.928394 38 H 5.210812 4.581358 6.362342 0.972311 2.492478 39 H 6.448018 4.490700 4.494592 2.324035 3.867800 40 H 6.939638 2.571279 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751920 5.411327 42 H 5.804318 3.104391 5.821569 4.844605 2.128883 43 H 2.454331 6.803624 11.093147 6.153126 6.663980 44 H 8.041776 6.158718 6.757008 4.640950 3.128744 45 H 4.446546 8.707397 12.660964 7.039555 8.054105 46 H 4.890847 7.367191 10.095598 3.866990 5.864912 47 H 6.788565 10.847577 14.509555 8.485246 9.696714 48 H 7.106890 9.825609 12.351825 6.130629 7.993022 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609351 10.661730 12.728471 0.000000 10 C 3.196928 2.982343 4.422277 10.314610 0.000000 11 C 2.488813 4.473507 5.861845 10.037633 1.558840 12 C 3.531722 2.428256 3.602863 10.315867 1.548868 13 C 4.647678 3.362950 4.198836 11.763888 1.535951 14 C 3.030249 5.405443 6.924483 10.114479 2.552523 15 C 1.295839 4.929037 6.479994 8.866220 2.545058 16 C 5.505693 4.193474 4.365695 12.868789 2.575219 17 C 5.470965 3.662069 4.526256 12.153623 2.547002 18 C 1.378657 6.015530 7.783873 6.865635 4.403987 19 C 6.838583 5.090713 4.838883 14.168410 3.864707 20 C 6.810388 4.650274 4.984044 13.510864 3.841248 21 C 6.032733 2.199831 1.321740 12.260765 3.532129 22 C 2.313046 6.492854 7.965924 7.770605 4.786520 23 C 7.377648 5.257627 5.110420 14.436944 4.329314 24 C 2.455896 6.719574 8.645129 5.390220 5.504287 25 C 6.432630 1.322165 1.354817 11.766024 4.084399 26 C 3.735014 7.950670 9.791220 4.831918 6.807997 27 C 2.834472 6.439285 8.541051 4.834573 5.528398 28 C 4.871461 8.791580 10.712822 3.509025 7.897637 29 C 4.217414 7.447027 9.579324 3.511681 6.820504 30 C 5.066253 8.568590 10.617699 2.595390 7.904920 31 C 6.467855 9.696414 11.761366 1.159592 9.225351 32 H 3.327041 4.964205 5.975464 10.936027 2.141886 33 H 2.939762 2.716225 4.201011 9.323357 2.162234 34 H 3.962222 3.304016 3.918041 10.953546 2.197182 35 H 2.797709 5.326791 7.104454 9.325277 2.824359 36 H 4.063487 5.509552 6.830666 11.073329 2.769543 37 H 3.273777 6.411331 7.882638 10.187612 3.500153 38 H 3.758190 2.000491 4.091742 9.617071 1.934365 39 H 5.238238 3.568286 4.854983 11.447914 2.707789 40 H 7.574958 5.907525 5.355609 15.011357 4.726909 41 H 7.550668 5.241578 5.596608 13.919690 4.710246 42 H 6.354500 3.227528 2.150735 12.856392 3.920766 43 H 3.355150 7.339161 8.710674 7.736975 5.802739 44 H 7.158014 2.101002 2.148895 11.966978 4.924218 45 H 4.091422 8.409831 10.102212 5.634195 7.118819 46 H 2.460292 5.628617 7.797553 5.654458 4.721736 47 H 5.835840 9.771829 11.632875 3.488634 8.887477 48 H 4.849644 7.531624 9.719748 3.493040 7.131875 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908511 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085546 1.393359 3.860586 4.490288 17 C 3.557350 3.645103 1.394742 3.617762 4.905882 18 C 3.671236 4.389532 5.883454 4.290833 2.217207 19 C 4.450871 4.387572 2.448597 4.881506 5.828530 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826767 2.529446 3.452169 6.031654 5.404309 22 C 3.915530 4.533652 6.174230 4.771494 2.436466 23 C 5.073162 5.078433 2.793471 5.202537 6.524793 24 C 4.936654 5.495319 7.011513 5.345919 3.583926 25 C 5.612031 3.472840 4.080526 6.529464 6.168724 26 C 6.158902 6.674277 8.317520 6.586579 4.723127 27 C 5.213663 5.677252 6.993861 5.423846 4.118810 28 C 7.350139 7.783896 9.412271 7.668380 5.971502 29 C 6.574602 6.944664 8.260503 6.690957 5.503742 30 C 7.530686 7.903275 9.389223 7.715744 6.299608 31 C 8.911124 9.225608 10.690012 9.029036 7.717008 32 H 1.093918 2.827721 2.628514 2.152572 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742821 1.089183 2.866756 4.223810 3.053047 35 H 2.164460 4.178694 3.549738 1.090386 2.748400 36 H 2.171207 4.246976 2.712796 1.092624 3.446395 37 H 2.164373 4.705783 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771368 3.750353 39 H 3.737024 3.885829 2.128281 3.605532 4.927423 40 H 5.167451 5.066107 3.424095 5.669143 6.472904 41 H 5.614123 5.714872 3.422368 5.378885 7.016230 42 H 4.981455 2.865657 3.744808 6.269329 5.554745 43 H 4.951056 5.404354 7.173268 5.815709 3.496370 44 H 6.468621 4.455865 4.879410 7.253569 7.021091 45 H 6.341219 6.895758 8.601037 6.865412 4.849003 46 H 4.563290 5.029698 6.129386 4.699227 3.712487 47 H 8.288483 8.711116 10.405271 8.628073 6.867642 48 H 7.039469 7.344239 8.494956 7.041016 6.135946 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790905 0.000000 19 C 1.383653 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490664 4.159605 6.817218 4.214674 4.792343 22 C 6.646169 7.273232 1.367401 8.000516 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761988 1.475672 9.244407 9.134915 25 C 4.665159 4.190955 7.298579 5.279300 4.852617 26 C 9.114731 9.126645 2.510812 10.480566 10.494039 27 C 8.058040 7.516597 2.481970 9.365533 8.895328 28 C 10.301105 10.112682 3.780919 11.659907 11.493277 29 C 9.374986 8.680460 3.761656 10.664449 10.047836 30 C 10.420036 9.915772 4.270281 11.745832 11.293776 31 C 11.766771 11.134305 5.706054 13.077634 12.501988 32 H 2.754563 3.834603 4.311217 3.979139 4.803563 33 H 4.136554 4.474144 3.595217 5.461188 5.726722 34 H 2.925505 4.168563 4.665038 4.208033 5.167782 35 H 4.584850 3.832168 4.099933 5.608360 4.993953 36 H 3.407929 2.989433 5.353593 4.192828 3.844905 37 H 4.580511 4.618210 4.323662 5.546476 5.574692 38 H 4.000048 2.889827 4.899357 5.051130 4.203156 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387749 4.640381 7.064547 4.038721 5.153863 43 H 7.562231 8.310134 2.211256 8.906092 9.565533 44 H 5.550384 4.731345 8.028786 6.047004 5.284415 45 H 9.255528 9.529864 2.741099 10.621641 10.869816 46 H 7.277486 6.543048 2.667870 8.542957 7.913559 47 H 11.242521 11.148993 4.656683 12.608922 12.527313 48 H 9.698966 8.749932 4.629152 10.934667 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793833 8.835348 0.000000 24 C 7.815541 2.539697 9.776174 0.000000 25 C 2.088440 7.703353 5.338607 7.996111 0.000000 26 C 8.937100 3.036210 11.083955 1.399896 9.193737 27 C 7.882941 3.763279 9.709795 1.399801 7.701709 28 C 9.963252 4.416396 12.180085 2.421225 10.007219 29 C 9.026279 4.946955 10.938709 2.420743 8.650990 30 C 10.005097 5.212050 12.116560 2.794832 9.762582 31 C 11.234779 6.624047 13.387478 4.230630 10.839768 32 H 4.831019 4.224208 4.836036 5.693070 5.969547 33 H 3.243693 3.828589 6.113499 4.583715 3.882215 34 H 2.647357 4.487335 5.156669 5.919514 4.135012 35 H 6.336101 4.873692 5.751245 4.903351 6.507537 36 H 6.022376 5.793517 4.350088 6.404956 6.493069 37 H 6.910316 4.663013 5.961818 5.391757 7.550939 38 H 3.710503 5.645984 5.099921 5.567277 3.194693 39 H 4.616710 7.252119 3.371122 7.379530 4.215819 40 H 4.696462 8.505546 2.160668 9.964103 6.001002 41 H 5.604504 9.412639 2.142998 9.806284 5.337805 42 H 1.080399 6.909019 4.871746 8.183137 3.147900 43 H 7.603212 1.079780 9.804560 2.944171 8.505568 44 H 3.132249 8.544229 5.901765 8.590525 1.080246 45 H 9.154245 2.749579 11.339722 2.161279 9.635647 46 H 7.196640 4.020909 8.792436 2.144872 6.898504 47 H 10.862806 5.081887 13.177280 3.404604 10.968112 48 H 9.295028 5.885251 11.078800 3.404179 8.681481 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807306 6.140255 8.074906 7.518564 8.387755 33 H 5.724521 4.787540 6.794032 6.022830 6.923410 34 H 6.984812 6.322527 8.189308 7.630392 8.475192 35 H 6.201080 4.735759 7.148513 5.915607 7.027943 36 H 7.666719 6.401538 8.731073 7.638371 8.720935 37 H 6.497578 5.640408 7.608582 6.886881 7.780719 38 H 6.924796 5.149712 7.760958 6.221503 7.457393 39 H 8.772272 6.956579 9.650646 8.027884 9.321806 40 H 11.142444 10.192737 12.370522 11.518852 12.544985 41 H 11.187975 9.439854 12.114732 10.513982 11.810244 42 H 9.236940 8.417111 10.346139 9.618920 10.521101 43 H 2.934368 4.300256 4.263921 5.301927 5.288489 44 H 9.791058 8.146140 10.496831 8.975702 10.125509 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236403 3.322795 0.000000 34 H 9.838760 2.599347 1.779409 0.000000 35 H 8.276765 3.058763 4.259735 4.719459 0.000000 36 H 10.007156 2.497069 4.737583 4.538236 1.776550 37 H 9.099178 2.478859 4.892905 4.857134 1.774753 38 H 8.622246 4.034566 2.556316 3.475373 3.465772 39 H 10.471521 4.284517 4.507675 4.623013 3.500549 40 H 13.903438 4.514608 6.141101 4.682135 6.489098 41 H 12.955052 5.776760 6.575482 6.169367 5.545287 42 H 11.799561 4.751275 3.639664 2.544306 6.733421 43 H 6.629449 5.160917 4.660308 5.261526 5.932034 44 H 11.106891 6.907162 4.771391 5.186528 7.116388 45 H 4.584847 6.835932 5.985203 7.040294 6.638644 46 H 4.601286 5.572659 4.242058 5.788023 3.924530 47 H 2.673355 8.952506 7.710896 9.048731 8.151752 48 H 2.675252 8.047987 6.473172 8.134781 6.157000 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807088 0.000000 39 H 3.112137 4.660653 2.414699 0.000000 40 H 5.009886 6.209468 6.026409 4.947787 0.000000 41 H 4.499229 6.267754 4.753826 2.497873 4.296041 42 H 6.248790 7.041057 4.525599 5.267595 4.288016 43 H 6.833540 5.631232 6.633599 8.310235 9.343370 44 H 7.179930 8.307800 3.719952 4.594414 6.798931 45 H 7.953420 6.666599 7.480516 9.285828 11.195881 46 H 5.599695 5.074304 4.191410 5.927641 9.422308 47 H 9.703223 8.499293 8.807746 10.712401 13.282488 48 H 7.902898 7.329311 6.275576 7.992183 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055936 0.000000 43 H 10.455581 7.578049 0.000000 44 H 5.572006 4.163240 9.349226 0.000000 45 H 11.632935 9.331750 2.300082 10.314389 0.000000 46 H 8.414606 7.799215 4.763069 7.314090 4.292613 47 H 13.168791 11.199444 4.723368 11.467282 2.457632 48 H 10.448730 9.981536 6.318056 8.883021 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523807424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102065119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3336 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 3040 1915. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000115 -0.000001794 -0.000001183 2 9 0.000000073 -0.000001222 -0.000000376 3 9 -0.000000258 0.000000876 -0.000000341 4 8 0.000000096 0.000000820 0.000000292 5 7 -0.000000316 -0.000000416 0.000001452 6 7 -0.000000083 -0.000000223 -0.000000605 7 7 -0.000000080 0.000000316 0.000001995 8 7 0.000000193 -0.000000425 0.000002585 9 7 -0.000000247 0.000001032 0.000000440 10 6 -0.000000083 0.000000082 0.000000002 11 6 0.000000097 -0.000000123 -0.000001066 12 6 0.000000127 -0.000000801 0.000000564 13 6 -0.000000108 0.000000258 0.000000015 14 6 -0.000000082 0.000000698 -0.000001530 15 6 0.000000080 -0.000000552 -0.000000904 16 6 0.000000209 -0.000000317 -0.000000358 17 6 0.000000025 0.000001177 0.000000085 18 6 0.000000123 -0.000000863 -0.000000730 19 6 -0.000000248 -0.000000163 -0.000000550 20 6 -0.000000215 0.000001327 -0.000000066 21 6 0.000000237 -0.000001014 0.000001909 22 6 0.000000041 -0.000001435 -0.000000858 23 6 0.000000302 0.000000708 -0.000000029 24 6 0.000000121 -0.000000373 -0.000000491 25 6 -0.000000012 0.000000211 0.000002500 26 6 0.000000019 -0.000000762 -0.000000738 27 6 -0.000000044 0.000000529 0.000000026 28 6 -0.000000066 -0.000000384 -0.000000652 29 6 0.000000075 0.000000898 0.000000189 30 6 -0.000000096 0.000000322 0.000000085 31 6 0.000000169 0.000000935 0.000000155 32 1 0.000000087 -0.000000838 -0.000001157 33 1 0.000000068 -0.000000707 0.000000809 34 1 0.000000028 -0.000001291 0.000000413 35 1 -0.000000073 0.000001072 -0.000001366 36 1 -0.000000079 0.000000860 -0.000001683 37 1 0.000000010 0.000000341 -0.000002308 38 1 -0.000000021 0.000000927 0.000000898 39 1 -0.000000177 0.000001647 0.000000159 40 1 0.000000104 -0.000000692 -0.000000497 41 1 -0.000000108 0.000002045 0.000000096 42 1 0.000000021 -0.000001484 0.000001642 43 1 0.000000136 -0.000002114 -0.000000937 44 1 -0.000000105 0.000000802 0.000003116 45 1 0.000000099 -0.000001543 -0.000000866 46 1 -0.000000101 0.000000908 -0.000000052 47 1 0.000000051 -0.000000831 -0.000000502 48 1 -0.000000104 0.000001579 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000060 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 55 DE= 0.00D+00 DEPred=-4.53D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00161 0.00306 0.00338 0.00440 0.00593 Eigenvalues --- 0.00796 0.01053 0.01253 0.01494 0.01552 Eigenvalues --- 0.01811 0.01850 0.01993 0.02099 0.02107 Eigenvalues --- 0.02152 0.02164 0.02182 0.02204 0.02210 Eigenvalues --- 0.02213 0.02224 0.02238 0.02258 0.02271 Eigenvalues --- 0.02274 0.02283 0.02290 0.02339 0.02504 Eigenvalues --- 0.02520 0.02718 0.02905 0.03050 0.03862 Eigenvalues --- 0.04909 0.05108 0.05172 0.05549 0.05632 Eigenvalues --- 0.05699 0.05813 0.06378 0.06408 0.06806 Eigenvalues --- 0.08132 0.08164 0.08256 0.09353 0.12483 Eigenvalues --- 0.14326 0.14877 0.15546 0.15957 0.15969 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16010 Eigenvalues --- 0.16027 0.16093 0.16119 0.16337 0.17127 Eigenvalues --- 0.17702 0.19327 0.20348 0.21956 0.22231 Eigenvalues --- 0.22778 0.22992 0.23328 0.23991 0.24131 Eigenvalues --- 0.24379 0.24714 0.24779 0.24966 0.25144 Eigenvalues --- 0.25218 0.25685 0.25926 0.26923 0.27485 Eigenvalues --- 0.28803 0.29544 0.29753 0.31239 0.31487 Eigenvalues --- 0.32109 0.32709 0.33349 0.34166 0.34517 Eigenvalues --- 0.34573 0.34687 0.34858 0.34917 0.35085 Eigenvalues --- 0.35477 0.35501 0.35507 0.35634 0.35657 Eigenvalues --- 0.35774 0.35790 0.36013 0.36081 0.36332 Eigenvalues --- 0.36855 0.40142 0.40841 0.42045 0.42487 Eigenvalues --- 0.43170 0.43577 0.44907 0.45950 0.46507 Eigenvalues --- 0.46806 0.47047 0.47326 0.47797 0.47890 Eigenvalues --- 0.48101 0.49224 0.49965 0.50676 0.52248 Eigenvalues --- 0.52784 0.53552 0.54818 0.56483 0.61203 Eigenvalues --- 0.63472 0.65291 1.27908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.88712820D-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: 0.57088 0.42912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -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 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.536227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717592 2.594862 2 9 0 -3.548885 -0.960060 1.777142 3 9 0 -6.994215 -0.946774 -1.385136 4 8 0 -0.814731 0.224336 -1.276502 5 7 0 -2.100903 2.015148 0.698664 6 7 0 1.550645 -1.061464 0.252428 7 7 0 -1.835325 2.723432 -0.423108 8 7 0 -3.641119 3.568934 0.632075 9 7 0 8.615214 1.015997 -1.665449 10 6 0 -1.510279 -0.227863 -0.142808 11 6 0 -0.881165 -1.590429 0.278632 12 6 0 -1.349933 0.812076 0.993768 13 6 0 -2.997593 -0.431976 -0.467434 14 6 0 -0.814170 -2.562913 -0.903299 15 6 0 0.483997 -1.421566 0.894136 16 6 0 -3.942758 -0.784151 0.493860 17 6 0 -3.470351 -0.264276 -1.768849 18 6 0 2.651110 -0.991321 1.079925 19 6 0 -5.287147 -0.962664 0.219545 20 6 0 -4.810679 -0.433998 -2.097304 21 6 0 -3.184570 2.525707 1.303073 22 6 0 2.406354 -1.310037 2.386944 23 6 0 -5.698076 -0.780112 -1.091671 24 6 0 3.944756 -0.575511 0.504433 25 6 0 -2.785578 3.642719 -0.415843 26 6 0 5.143231 -0.716494 1.214003 27 6 0 3.977284 -0.024118 -0.781783 28 6 0 6.345933 -0.306995 0.661205 29 6 0 5.175270 0.386790 -1.344838 30 6 0 6.365643 0.248581 -0.623069 31 6 0 7.609873 0.672945 -1.200413 32 1 0 -1.538168 -2.008878 1.046684 33 1 0 -0.293305 1.071686 1.084140 34 1 0 -1.708877 0.423944 1.946046 35 1 0 -0.148189 -2.172044 -1.673125 36 1 0 -1.807147 -2.710096 -1.334763 37 1 0 -0.434974 -3.531401 -0.568748 38 1 0 -0.996054 1.174853 -1.371518 39 1 0 -2.754128 -0.000348 -2.537218 40 1 0 -5.985245 -1.232244 1.001555 41 1 0 -5.166316 -0.301466 -3.111714 42 1 0 -3.592558 2.113089 2.214420 43 1 0 3.089858 -1.315486 3.222836 44 1 0 -2.856085 4.391357 -1.191408 45 1 0 5.145762 -1.161633 2.203013 46 1 0 3.049089 0.078073 -1.331619 47 1 0 7.270701 -0.420598 1.215358 48 1 0 5.193856 0.815658 -2.340356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605624 4.266513 6.290415 0.000000 5 N 5.066101 3.480177 6.087669 2.960157 0.000000 6 N 2.560480 5.323555 8.701115 3.096112 4.795671 7 N 5.960095 4.620119 6.403910 2.831144 1.352985 8 N 7.148104 4.672416 5.975284 4.776763 2.188824 9 N 9.352007 12.795372 15.734844 9.471107 11.019187 10 C 3.850972 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657722 2.930790 6.372650 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924687 4.151213 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017840 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357149 17 C 6.243278 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239154 9.955442 4.363786 5.636120 19 C 6.532829 2.334024 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353286 4.132157 4.599853 21 C 5.930204 3.536671 5.813604 4.191259 1.341758 22 C 1.716892 5.996600 10.135642 5.113759 5.850001 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610672 11.107178 5.144337 6.580215 25 C 7.092850 5.155327 6.302032 4.038603 2.088036 26 C 4.711249 8.713744 12.414756 6.525725 7.759183 27 C 4.967391 8.004206 11.026746 4.823887 6.579870 28 C 6.084898 9.978940 13.511343 7.437212 8.760296 29 C 6.286414 9.363315 12.242402 5.992594 7.731115 30 C 6.763062 10.272278 13.434859 7.210086 8.749293 31 C 8.194842 11.664065 14.694795 8.436883 9.985347 32 H 2.779297 2.382555 6.067146 3.302696 4.078060 33 H 3.339771 3.899622 7.421166 2.561741 2.075120 34 H 3.325781 2.308598 6.396128 3.350247 2.059509 35 H 4.385404 4.993795 6.960769 2.518774 5.193366 36 H 4.793113 3.972435 5.478825 3.098254 5.152577 37 H 3.834861 4.670273 7.097214 3.840663 5.928395 38 H 5.210807 4.581360 6.362345 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867798 40 H 6.939636 2.571278 2.606877 5.834842 5.072023 41 H 8.342153 5.191410 2.595902 4.751921 5.411325 42 H 5.804317 3.104410 5.821584 4.844610 2.128883 43 H 2.454332 6.803622 11.093147 6.153122 6.663975 44 H 8.041772 6.158728 6.757019 4.640951 3.128744 45 H 4.446546 8.707404 12.660964 7.039560 8.054139 46 H 4.890845 7.367183 10.095600 3.866980 5.864872 47 H 6.788564 10.847584 14.509558 8.485253 9.696741 48 H 7.106888 9.825604 12.351830 6.130626 7.992993 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661731 12.728464 0.000000 10 C 3.196929 2.982342 4.422283 10.314613 0.000000 11 C 2.488813 4.473506 5.861851 10.037635 1.558840 12 C 3.531725 2.428256 3.602863 10.315869 1.548867 13 C 4.647679 3.362950 4.198848 11.763892 1.535951 14 C 3.030249 5.405440 6.924490 10.114483 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545058 16 C 5.505694 4.193475 4.365711 12.868792 2.575219 17 C 5.470966 3.662066 4.526268 12.153628 2.547002 18 C 1.378657 6.015530 7.783871 6.865634 4.403988 19 C 6.838584 5.090715 4.838902 14.168413 3.864707 20 C 6.810389 4.650272 4.984059 13.510869 3.841248 21 C 6.032736 2.199831 1.321740 12.260760 3.532134 22 C 2.313046 6.492850 7.965918 7.770603 4.786518 23 C 7.377649 5.257627 5.110438 14.436949 4.329314 24 C 2.455896 6.719576 8.645126 5.390219 5.504288 25 C 6.432631 1.322165 1.354816 11.766020 4.084402 26 C 3.735011 7.950690 9.791237 4.831918 6.808002 27 C 2.834477 6.439263 8.541023 4.834573 5.528395 28 C 4.871459 8.791598 10.712837 3.509026 7.897643 29 C 4.217418 7.447008 9.579297 3.511681 6.820502 30 C 5.066253 8.568591 10.617693 2.595390 7.904923 31 C 6.467856 9.696415 11.761359 1.159592 9.225354 32 H 3.327041 4.964206 5.975473 10.936028 2.141887 33 H 2.939766 2.716226 4.201008 9.323360 2.162234 34 H 3.962228 3.304016 3.918041 10.953550 2.197181 35 H 2.797710 5.326787 7.104459 9.325283 2.824358 36 H 4.063488 5.509550 6.830675 11.073334 2.769543 37 H 3.273775 6.411329 7.882646 10.187614 3.500153 38 H 3.758189 2.000489 4.091745 9.617073 1.934365 39 H 5.238240 3.568282 4.854991 11.447920 2.707789 40 H 7.574958 5.907527 5.355628 15.011359 4.726909 41 H 7.550669 5.241575 5.596622 13.919696 4.710246 42 H 6.354505 3.227528 2.150735 12.856387 3.920774 43 H 3.355150 7.339155 8.710663 7.736970 5.802736 44 H 7.158015 2.101002 2.148895 11.966973 4.924221 45 H 4.091415 8.409864 10.102246 5.634196 7.118826 46 H 2.460302 5.628572 7.797505 5.654457 4.721727 47 H 5.835836 9.771858 11.632901 3.488634 8.887484 48 H 4.849650 7.531589 9.719705 3.493039 7.131871 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389534 5.883455 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881505 5.828531 20 C 4.735345 4.804602 2.437983 4.682949 6.160975 21 C 4.826773 2.529446 3.452180 6.031660 5.404311 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524793 24 C 4.936654 5.495323 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080533 6.529466 6.168724 26 C 6.158898 6.674294 8.317523 6.586567 4.723124 27 C 5.213669 5.677239 6.993860 5.423862 4.118813 28 C 7.350137 7.783910 9.412275 7.668371 5.971500 29 C 6.574607 6.944654 8.260503 6.690972 5.503744 30 C 7.530687 7.903278 9.389226 7.715747 6.299608 31 C 8.911126 9.225611 10.690016 9.029040 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618512 34 H 2.742823 1.089183 2.866753 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222264 2.418970 2.721291 3.771367 3.750351 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424095 5.669141 6.472904 41 H 5.614124 5.714870 3.422368 5.378885 7.016231 42 H 4.981463 2.865658 3.744820 6.269338 5.554749 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468624 4.455866 4.879417 7.253571 7.021091 45 H 6.341211 6.895784 8.601041 6.865388 4.848997 46 H 4.563300 5.029670 6.129383 4.699260 3.712492 47 H 8.288479 8.711137 10.405277 8.628057 6.867639 48 H 7.039477 7.344220 8.494956 7.041041 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159613 6.817217 4.214688 4.792353 22 C 6.646167 7.273231 1.367401 8.000515 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761990 1.475672 9.244408 9.134917 25 C 4.665169 4.190961 7.298577 5.279311 4.852625 26 C 9.114734 9.126648 2.510811 10.480569 10.494041 27 C 8.058038 7.516598 2.481970 9.365533 8.895330 28 C 10.301109 10.112686 3.780918 11.659910 11.493280 29 C 9.374986 8.680463 3.761655 10.664450 10.047840 30 C 10.420038 9.915776 4.270281 11.745834 11.293780 31 C 11.766774 11.134310 5.706054 13.077638 12.501994 32 H 2.754564 3.834605 4.311216 3.979141 4.803565 33 H 4.136553 4.474144 3.595219 5.461187 5.726722 34 H 2.925502 4.168559 4.665043 4.208029 5.167778 35 H 4.584847 3.832167 4.099935 5.608359 4.993951 36 H 3.407927 2.989434 5.353594 4.192826 3.844906 37 H 4.580510 4.618210 4.323661 5.546477 5.574692 38 H 4.000050 2.889829 4.899356 5.051132 4.203158 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387766 4.640392 7.064548 4.038739 5.153876 43 H 7.562230 8.310133 2.211256 8.906091 9.565532 44 H 5.550393 4.731351 8.028784 6.047015 5.284424 45 H 9.255533 9.529866 2.741098 10.621644 10.869816 46 H 7.277481 6.543048 2.667870 8.542954 7.913561 47 H 11.242526 11.148997 4.656682 12.608926 12.527317 48 H 9.698963 8.749935 4.629152 10.934667 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866305 0.000000 23 C 4.793845 8.835347 0.000000 24 C 7.815540 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338616 7.996109 0.000000 26 C 8.937118 3.036212 11.083957 1.399896 9.193756 27 C 7.882918 3.763275 9.709797 1.399801 7.701682 28 C 9.963267 4.416396 12.180088 2.421225 10.007235 29 C 9.026258 4.946951 10.938711 2.420743 8.650965 30 C 10.005094 5.212048 12.116563 2.794832 9.762579 31 C 11.234775 6.624044 13.387482 4.230630 10.839764 32 H 4.831028 4.224207 4.836038 5.693069 5.969553 33 H 3.243690 3.828585 6.113498 4.583719 3.882214 34 H 2.647356 4.487338 5.156664 5.919520 4.135012 35 H 6.336105 4.873695 5.751244 4.903353 6.507537 36 H 6.022384 5.793518 4.350087 6.404958 6.493073 37 H 6.910323 4.663016 5.961819 5.391756 7.550942 38 H 3.710505 5.645980 5.099923 5.567277 3.194694 39 H 4.616716 7.252119 3.371122 7.379533 4.215822 40 H 4.696476 8.505544 2.160668 9.964103 6.001013 41 H 5.604513 9.412639 2.142998 9.806286 5.337811 42 H 1.080399 6.909016 4.871761 8.183137 3.147900 43 H 7.603204 1.079780 9.804559 2.944168 8.505559 44 H 3.132249 8.544224 5.901776 8.590523 1.080246 45 H 9.154278 2.749584 11.339723 2.161279 9.635681 46 H 7.196598 4.020904 8.792437 2.144873 6.898455 47 H 10.862831 5.081889 13.177284 3.404603 10.968140 48 H 9.294992 5.885246 11.078803 3.404178 8.681439 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074903 7.518568 8.387755 33 H 5.724541 4.787524 6.794050 6.022818 6.923413 34 H 6.984831 6.322518 8.189325 7.630385 8.475198 35 H 6.201069 4.735779 7.148505 5.915625 7.027948 36 H 7.666708 6.401555 8.731065 7.638387 8.720939 37 H 6.497559 5.640429 7.608566 6.886899 7.780720 38 H 6.924805 5.149700 7.760967 6.221495 7.457395 39 H 8.772275 6.956582 9.650650 8.027889 9.321811 40 H 11.142447 10.192735 12.370524 11.518851 12.544987 41 H 11.187977 9.439858 12.114735 10.513988 11.810249 42 H 9.236958 8.417090 10.346153 9.618900 10.521098 43 H 2.934373 4.300247 4.263922 5.301919 5.288484 44 H 9.791077 8.146112 10.496847 8.975676 10.125506 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236406 3.322794 0.000000 34 H 9.838765 2.599348 1.779409 0.000000 35 H 8.276771 3.058763 4.259736 4.719459 0.000000 36 H 10.007161 2.497068 4.737583 4.538235 1.776550 37 H 9.099180 2.478859 4.892906 4.857136 1.774753 38 H 8.622248 4.034567 2.556317 3.475372 3.465770 39 H 10.471527 4.284519 4.507676 4.623011 3.500548 40 H 13.903440 4.514608 6.141099 4.682131 6.489096 41 H 12.955058 5.776762 6.575483 6.169363 5.545286 42 H 11.799558 4.751287 3.639660 2.544306 6.733428 43 H 6.629444 5.160916 4.660301 5.261527 5.932038 44 H 11.106887 6.907168 4.771391 5.186528 7.116388 45 H 4.584848 6.835923 5.985235 7.040323 6.638621 46 H 4.601286 5.572667 4.242022 5.788001 3.924569 47 H 2.673355 8.952500 7.710922 9.048755 8.151738 48 H 2.675252 8.047994 6.473149 8.134765 6.157029 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807087 0.000000 39 H 3.112139 4.660653 2.414701 0.000000 40 H 5.009884 6.209468 6.026410 4.947787 0.000000 41 H 4.499230 6.267755 4.753828 2.497872 4.296042 42 H 6.248800 7.041068 4.525602 5.267603 4.288035 43 H 6.833543 5.631237 6.633593 8.310234 9.343368 44 H 7.179934 8.307803 3.719953 4.594417 6.798943 45 H 7.953398 6.666563 7.480530 9.285829 11.195883 46 H 5.599726 5.074344 4.191384 5.927643 9.422305 47 H 9.703208 8.499268 8.807760 10.712406 13.282492 48 H 7.902924 7.329341 6.275560 7.992188 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055946 0.000000 43 H 10.455581 7.578042 0.000000 44 H 5.572013 4.163240 9.349216 0.000000 45 H 11.632934 9.331783 2.300098 10.314423 0.000000 46 H 8.414610 7.799177 4.763059 7.314038 4.292613 47 H 13.168794 11.199469 4.723372 11.467311 2.457633 48 H 10.448738 9.981503 6.318045 8.882976 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520304865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098562859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3031 1920. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000136 -0.000001733 -0.000001104 2 9 0.000000067 -0.000001199 -0.000000460 3 9 -0.000000057 0.000000888 -0.000000276 4 8 -0.000000009 0.000000849 0.000000273 5 7 0.000000068 -0.000000495 0.000001448 6 7 0.000000140 -0.000000144 -0.000000733 7 7 -0.000000028 0.000000294 0.000001966 8 7 -0.000000007 -0.000000448 0.000002583 9 7 -0.000000082 0.000001115 0.000000395 10 6 -0.000000089 0.000000083 -0.000000044 11 6 -0.000000002 -0.000000227 -0.000001025 12 6 0.000000015 -0.000000682 0.000000665 13 6 -0.000000041 0.000000295 -0.000000134 14 6 -0.000000036 0.000000591 -0.000001604 15 6 -0.000000069 -0.000000647 -0.000000813 16 6 0.000000065 -0.000000347 -0.000000270 17 6 -0.000000008 0.000001153 0.000000104 18 6 0.000000119 -0.000000719 -0.000000649 19 6 0.000000057 -0.000000179 -0.000000304 20 6 -0.000000057 0.000001374 -0.000000051 21 6 0.000000018 -0.000000867 0.000001888 22 6 0.000000106 -0.000001587 -0.000000976 23 6 -0.000000099 0.000000691 -0.000000258 24 6 -0.000000009 -0.000000336 -0.000000500 25 6 0.000000003 0.000000205 0.000002602 26 6 -0.000000046 -0.000000831 -0.000000633 27 6 -0.000000046 0.000000483 -0.000000012 28 6 0.000000027 -0.000000487 -0.000000295 29 6 -0.000000154 0.000000902 0.000000066 30 6 -0.000000071 0.000000419 -0.000000044 31 6 0.000000092 0.000000850 0.000000144 32 1 0.000000055 -0.000000728 -0.000001195 33 1 0.000000067 -0.000000742 0.000000787 34 1 0.000000074 -0.000001311 0.000000431 35 1 -0.000000061 0.000001098 -0.000001376 36 1 -0.000000038 0.000000869 -0.000001658 37 1 -0.000000008 0.000000364 -0.000002269 38 1 -0.000000078 0.000000889 0.000000881 39 1 -0.000000123 0.000001664 0.000000175 40 1 0.000000031 -0.000000699 -0.000000510 41 1 -0.000000131 0.000002042 0.000000070 42 1 0.000000082 -0.000001507 0.000001637 43 1 0.000000115 -0.000002157 -0.000000964 44 1 -0.000000064 0.000000772 0.000003107 45 1 0.000000105 -0.000001453 -0.000000922 46 1 -0.000000035 0.000000871 -0.000000018 47 1 0.000000084 -0.000000787 -0.000000498 48 1 -0.000000076 0.000001553 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000023 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 56 DE= -9.09D-13 DEPred=-2.54D-11 R= 3.59D-02 Trust test= 3.59D-02 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00181 0.00304 0.00317 0.00473 0.00593 Eigenvalues --- 0.00810 0.01049 0.01265 0.01494 0.01549 Eigenvalues --- 0.01807 0.01849 0.01992 0.02098 0.02106 Eigenvalues --- 0.02153 0.02164 0.02180 0.02203 0.02210 Eigenvalues --- 0.02213 0.02223 0.02238 0.02254 0.02271 Eigenvalues --- 0.02275 0.02282 0.02290 0.02340 0.02511 Eigenvalues --- 0.02520 0.02726 0.02908 0.03045 0.03865 Eigenvalues --- 0.04905 0.05118 0.05169 0.05555 0.05632 Eigenvalues --- 0.05699 0.05821 0.06320 0.06388 0.06848 Eigenvalues --- 0.08128 0.08162 0.08257 0.09354 0.12486 Eigenvalues --- 0.14224 0.14915 0.15553 0.15956 0.15968 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16010 Eigenvalues --- 0.16027 0.16095 0.16116 0.16345 0.17125 Eigenvalues --- 0.17727 0.19332 0.20378 0.21927 0.22204 Eigenvalues --- 0.22774 0.22897 0.23334 0.24012 0.24107 Eigenvalues --- 0.24391 0.24725 0.24777 0.24964 0.25141 Eigenvalues --- 0.25216 0.25675 0.25924 0.26913 0.27480 Eigenvalues --- 0.28796 0.29534 0.29686 0.31235 0.31484 Eigenvalues --- 0.32097 0.32659 0.33361 0.34161 0.34517 Eigenvalues --- 0.34572 0.34690 0.34855 0.34915 0.35122 Eigenvalues --- 0.35476 0.35498 0.35504 0.35632 0.35653 Eigenvalues --- 0.35766 0.35796 0.36011 0.36080 0.36337 Eigenvalues --- 0.36853 0.40241 0.40840 0.42069 0.42470 Eigenvalues --- 0.43106 0.43575 0.44853 0.45934 0.46484 Eigenvalues --- 0.46793 0.47029 0.47306 0.47796 0.47899 Eigenvalues --- 0.48106 0.49258 0.49945 0.50660 0.52229 Eigenvalues --- 0.52795 0.53559 0.54826 0.56531 0.61232 Eigenvalues --- 0.63471 0.65238 1.27919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.02538455D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80899744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.20947 D48 -3.05924 0.00000 0.00000 0.00000 0.00000 -3.05924 D49 0.07891 0.00000 0.00000 0.00000 0.00000 0.07891 D50 1.16215 0.00000 0.00000 0.00000 0.00000 1.16215 D51 -1.98289 0.00000 0.00000 0.00000 0.00000 -1.98289 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.18195 -0.00000 0.00000 0.00000 0.00000 2.18196 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 0.00000 -0.00000 -0.00000 1.05869 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 D64 -1.21801 -0.00000 0.00000 0.00000 0.00000 -1.21801 D65 -2.17722 -0.00000 0.00000 0.00000 0.00000 -2.17722 D66 0.95926 -0.00000 0.00000 0.00000 0.00000 0.95926 D67 -0.10619 -0.00000 0.00000 0.00000 0.00000 -0.10618 D68 3.03029 -0.00000 0.00000 0.00000 0.00000 3.03029 D69 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D70 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93294 -0.00000 0.00000 -0.00002 -0.00002 -2.93295 D90 0.21049 -0.00000 0.00000 -0.00002 -0.00002 0.21047 D91 0.22423 -0.00000 0.00000 -0.00002 -0.00002 0.22421 D92 -2.91553 -0.00000 0.00000 -0.00002 -0.00002 -2.91555 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02608 -0.00000 0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11734 -0.00000 0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.874891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717597 2.594859 2 9 0 -3.548884 -0.960060 1.777142 3 9 0 -6.994216 -0.946769 -1.385135 4 8 0 -0.814731 0.224340 -1.276502 5 7 0 -2.100903 2.015147 0.698668 6 7 0 1.550645 -1.061463 0.252427 7 7 0 -1.835326 2.723434 -0.423102 8 7 0 -3.641124 3.568928 0.632080 9 7 0 8.615215 1.015995 -1.665449 10 6 0 -1.510279 -0.227862 -0.142808 11 6 0 -0.881165 -1.590429 0.278629 12 6 0 -1.349931 0.812075 0.993770 13 6 0 -2.997593 -0.431974 -0.467434 14 6 0 -0.814170 -2.562910 -0.903304 15 6 0 0.483997 -1.421567 0.894134 16 6 0 -3.942757 -0.784149 0.493860 17 6 0 -3.470351 -0.264272 -1.768849 18 6 0 2.651111 -0.991323 1.079924 19 6 0 -5.287146 -0.962662 0.219545 20 6 0 -4.810680 -0.433993 -2.097304 21 6 0 -3.184572 2.525702 1.303077 22 6 0 2.406353 -1.310042 2.386942 23 6 0 -5.698076 -0.780108 -1.091671 24 6 0 3.944756 -0.575512 0.504433 25 6 0 -2.785582 3.642718 -0.415838 26 6 0 5.143229 -0.716476 1.214011 27 6 0 3.977288 -0.024138 -0.781791 28 6 0 6.345931 -0.306977 0.661213 29 6 0 5.175274 0.386770 -1.344847 30 6 0 6.365644 0.248579 -0.623069 31 6 0 7.609874 0.672943 -1.200414 32 1 0 -1.538168 -2.008879 1.046680 33 1 0 -0.293303 1.071686 1.084140 34 1 0 -1.708874 0.423941 1.946047 35 1 0 -0.148188 -2.172039 -1.673129 36 1 0 -1.807146 -2.710092 -1.334769 37 1 0 -0.434973 -3.531399 -0.568755 38 1 0 -0.996054 1.174857 -1.371516 39 1 0 -2.754129 -0.000343 -2.537217 40 1 0 -5.985245 -1.232243 1.001555 41 1 0 -5.166317 -0.301459 -3.111713 42 1 0 -3.592560 2.113081 2.214423 43 1 0 3.089858 -1.315495 3.222835 44 1 0 -2.856090 4.391356 -1.191401 45 1 0 5.145758 -1.161598 2.203028 46 1 0 3.049095 0.078039 -1.331633 47 1 0 7.270697 -0.420565 1.215373 48 1 0 5.193862 0.815622 -2.340371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605625 4.266513 6.290415 0.000000 5 N 5.066102 3.480174 6.087668 2.960157 0.000000 6 N 2.560480 5.323555 8.701116 3.096114 4.795671 7 N 5.960097 4.620117 6.403908 2.831144 1.352985 8 N 7.148105 4.672410 5.975275 4.776762 2.188824 9 N 9.352008 12.795371 15.734845 9.471108 11.019189 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657723 2.930790 6.372650 2.405412 1.448594 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924686 4.151214 6.406016 2.812123 5.018028 15 C 1.746906 4.154133 7.832252 3.017841 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239153 9.955442 4.363787 5.636120 19 C 6.532828 2.334024 2.342934 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599852 21 C 5.930204 3.536665 5.813598 4.191258 1.341758 22 C 1.716892 5.996599 10.135642 5.113760 5.850001 23 C 7.487790 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610671 11.107178 5.144338 6.580216 25 C 7.092851 5.155323 6.302026 4.038602 2.088036 26 C 4.711249 8.713741 12.414756 6.525724 7.759174 27 C 4.967391 8.004208 11.026747 4.823891 6.579882 28 C 6.084898 9.978936 13.511343 7.437212 8.760289 29 C 6.286415 9.363316 12.242403 5.992597 7.731126 30 C 6.763062 10.272278 13.434860 7.210087 8.749295 31 C 8.194842 11.664065 14.694795 8.436883 9.985349 32 H 2.779297 2.382556 6.067145 3.302696 4.078059 33 H 3.339773 3.899621 7.421166 2.561741 2.075120 34 H 3.325780 2.308598 6.396129 3.350247 2.059509 35 H 4.385403 4.993796 6.960770 2.518774 5.193366 36 H 4.793112 3.972437 5.478826 3.098253 5.152577 37 H 3.834861 4.670274 7.097214 3.840663 5.928395 38 H 5.210809 4.581359 6.362344 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867798 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751921 5.411324 42 H 5.804316 3.104403 5.821577 4.844609 2.128883 43 H 2.454331 6.803620 11.093146 6.153124 6.663977 44 H 8.041774 6.158723 6.757012 4.640950 3.128744 45 H 4.446545 8.707399 12.660965 7.039559 8.054123 46 H 4.890846 7.367187 10.095602 3.866988 5.864894 47 H 6.788564 10.847579 14.509558 8.485251 9.696729 48 H 7.106889 9.825608 12.351831 6.130630 7.993010 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661735 12.728470 0.000000 10 C 3.196929 2.982342 4.422281 10.314613 0.000000 11 C 2.488813 4.473507 5.861849 10.037635 1.558840 12 C 3.531724 2.428256 3.602863 10.315870 1.548867 13 C 4.647680 3.362949 4.198843 11.763892 1.535951 14 C 3.030249 5.405440 6.924487 10.114481 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193474 4.365704 12.868792 2.575219 17 C 5.470967 3.662066 4.526262 12.153629 2.547002 18 C 1.378657 6.015532 7.783872 6.865635 4.403988 19 C 6.838584 5.090713 4.838893 14.168413 3.864707 20 C 6.810390 4.650271 4.984052 13.510870 3.841248 21 C 6.032736 2.199831 1.321740 12.260764 3.532132 22 C 2.313046 6.492852 7.965920 7.770604 4.786519 23 C 7.377650 5.257625 5.110429 14.436949 4.329314 24 C 2.455896 6.719578 8.645129 5.390220 5.504288 25 C 6.432632 1.322165 1.354816 11.766026 4.084401 26 C 3.735012 7.950682 9.791230 4.831918 6.808000 27 C 2.834474 6.439277 8.541039 4.834573 5.528398 28 C 4.871460 8.791592 10.712831 3.509026 7.897641 29 C 4.217416 7.447021 9.579313 3.511681 6.820504 30 C 5.066253 8.568594 10.617698 2.595391 7.904923 31 C 6.467856 9.696418 11.761365 1.159592 9.225354 32 H 3.327041 4.964206 5.975470 10.936028 2.141887 33 H 2.939765 2.716226 4.201009 9.323360 2.162234 34 H 3.962227 3.304016 3.918041 10.953549 2.197181 35 H 2.797710 5.326787 7.104456 9.325280 2.824358 36 H 4.063488 5.509549 6.830671 11.073332 2.769543 37 H 3.273775 6.411329 7.882643 10.187612 3.500153 38 H 3.758191 2.000489 4.091744 9.617075 1.934365 39 H 5.238241 3.568282 4.854987 11.447921 2.707789 40 H 7.574958 5.907524 5.355619 15.011359 4.726909 41 H 7.550670 5.241574 5.596615 13.919697 4.710246 42 H 6.354504 3.227528 2.150735 12.856390 3.920771 43 H 3.355149 7.339158 8.710666 7.736972 5.802737 44 H 7.158016 2.101002 2.148895 11.966980 4.924219 45 H 4.091419 8.409850 10.102230 5.634196 7.118823 46 H 2.460297 5.628598 7.797531 5.654458 4.721733 47 H 5.835838 9.771847 11.632889 3.488635 8.887481 48 H 4.849648 7.531610 9.719729 3.493040 7.131875 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389533 5.883455 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735345 4.804602 2.437983 4.682950 6.160975 21 C 4.826771 2.529446 3.452176 6.031658 5.404311 22 C 3.915530 4.533650 6.174229 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524793 24 C 4.936654 5.495322 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080530 6.529464 6.168724 26 C 6.158900 6.674287 8.317522 6.586573 4.723125 27 C 5.213666 5.677247 6.993862 5.423854 4.118811 28 C 7.350138 7.783904 9.412274 7.668376 5.971501 29 C 6.574605 6.944661 8.260505 6.690964 5.503743 30 C 7.530687 7.903278 9.389227 7.715746 6.299608 31 C 8.911125 9.225611 10.690016 9.029038 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742822 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771366 3.750352 39 H 3.737025 3.885829 2.128282 3.605532 4.927425 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981460 2.865658 3.744816 6.269335 5.554748 43 H 4.951056 5.404351 7.173266 5.815711 3.496370 44 H 6.468622 4.455866 4.879413 7.253569 7.021091 45 H 6.341215 6.895772 8.601039 6.865400 4.849000 46 H 4.563296 5.029685 6.129387 4.699243 3.712490 47 H 8.288481 8.711127 10.405275 8.628065 6.867641 48 H 7.039474 7.344232 8.494958 7.041029 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490672 4.159610 6.817218 4.214682 4.792348 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665164 4.190957 7.298579 5.279305 4.852619 26 C 9.114732 9.126648 2.510811 10.480567 10.494041 27 C 8.058040 7.516600 2.481969 9.365534 8.895332 28 C 10.301107 10.112686 3.780918 11.659909 11.493281 29 C 9.374987 8.680465 3.761655 10.664451 10.047841 30 C 10.420038 9.915777 4.270281 11.745834 11.293781 31 C 11.766774 11.134311 5.706054 13.077638 12.501994 32 H 2.754563 3.834604 4.311216 3.979140 4.803564 33 H 4.136553 4.474144 3.595219 5.461187 5.726722 34 H 2.925503 4.168560 4.665041 4.208029 5.167779 35 H 4.584849 3.832167 4.099935 5.608360 4.993952 36 H 3.407929 2.989434 5.353594 4.192828 3.844906 37 H 4.580511 4.618210 4.323661 5.546478 5.574693 38 H 4.000049 2.889829 4.899358 5.051132 4.203157 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387760 4.640387 7.064548 4.038732 5.153871 43 H 7.562229 8.310133 2.211256 8.906090 9.565532 44 H 5.550388 4.731347 8.028787 6.047009 5.284418 45 H 9.255530 9.529866 2.741098 10.621642 10.869817 46 H 7.277485 6.543051 2.667870 8.542958 7.913563 47 H 11.242523 11.148997 4.656682 12.608924 12.527317 48 H 9.698966 8.749937 4.629152 10.934669 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793839 8.835347 0.000000 24 C 7.815542 2.539697 9.776176 0.000000 25 C 2.088440 7.703350 5.338610 7.996112 0.000000 26 C 8.937109 3.036211 11.083957 1.399896 9.193748 27 C 7.882931 3.763277 9.709798 1.399801 7.701698 28 C 9.963260 4.416396 12.180088 2.421225 10.007230 29 C 9.026270 4.946953 10.938712 2.420743 8.650981 30 C 10.005097 5.212049 12.116564 2.794832 9.762584 31 C 11.234778 6.624046 13.387483 4.230630 10.839770 32 H 4.831025 4.224207 4.836037 5.693069 5.969551 33 H 3.243691 3.828586 6.113498 4.583718 3.882214 34 H 2.647356 4.487336 5.156665 5.919518 4.135012 35 H 6.336103 4.873695 5.751245 4.903353 6.507536 36 H 6.022381 5.793518 4.350088 6.404957 6.493071 37 H 6.910320 4.663015 5.961820 5.391756 7.550940 38 H 3.710504 5.645982 5.099922 5.567279 3.194693 39 H 4.616713 7.252120 3.371122 7.379534 4.215819 40 H 4.696470 8.505543 2.160668 9.964103 6.001007 41 H 5.604508 9.412639 2.142998 9.806287 5.337806 42 H 1.080399 6.909016 4.871755 8.183137 3.147900 43 H 7.603206 1.079780 9.804559 2.944169 8.505562 44 H 3.132249 8.544226 5.901769 8.590527 1.080246 45 H 9.154261 2.749581 11.339722 2.161279 9.635666 46 H 7.196621 4.020906 8.792439 2.144872 6.898483 47 H 10.862819 5.081888 13.177283 3.404603 10.968129 48 H 9.295012 5.885248 11.078805 3.404179 8.681464 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807303 6.140257 8.074904 7.518566 8.387755 33 H 5.724533 4.787534 6.794042 6.022825 6.923413 34 H 6.984822 6.322524 8.189317 7.630390 8.475196 35 H 6.201076 4.735770 7.148510 5.915616 7.027946 36 H 7.666714 6.401547 8.731069 7.638379 8.720937 37 H 6.497568 5.640417 7.608573 6.886889 7.780718 38 H 6.924803 5.149709 7.760964 6.221502 7.457397 39 H 8.772276 6.956584 9.650651 8.027890 9.321812 40 H 11.142445 10.192737 12.370523 11.518853 12.544986 41 H 11.187978 9.439859 12.114736 10.513989 11.810250 42 H 9.236949 8.417101 10.346146 9.618912 10.521101 43 H 2.934370 4.300251 4.263921 5.301922 5.288486 44 H 9.791071 8.146130 10.496842 8.975693 10.125511 45 H 1.084571 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236406 3.322796 0.000000 34 H 9.838764 2.599349 1.779409 0.000000 35 H 8.276769 3.058763 4.259736 4.719459 0.000000 36 H 10.007159 2.497068 4.737583 4.538235 1.776550 37 H 9.099178 2.478859 4.892906 4.857136 1.774753 38 H 8.622250 4.034567 2.556316 3.475372 3.465770 39 H 10.471528 4.284518 4.507675 4.623012 3.500548 40 H 13.903440 4.514608 6.141099 4.682132 6.489097 41 H 12.955059 5.776761 6.575482 6.169364 5.545287 42 H 11.799560 4.751284 3.639662 2.544306 6.733425 43 H 6.629446 5.160916 4.660303 5.261525 5.932038 44 H 11.106893 6.907165 4.771391 5.186528 7.116387 45 H 4.584847 6.835927 5.985220 7.040309 6.638633 46 H 4.601286 5.572664 4.242042 5.788014 3.924549 47 H 2.673355 8.952503 7.710910 9.048744 8.151746 48 H 2.675252 8.047990 6.473162 8.134775 6.157015 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112138 4.660653 2.414700 0.000000 40 H 5.009886 6.209469 6.026410 4.947787 0.000000 41 H 4.499230 6.267755 4.753828 2.497872 4.296042 42 H 6.248797 7.041065 4.525601 5.267600 4.288027 43 H 6.833542 5.631236 6.633595 8.310235 9.343366 44 H 7.179931 8.307801 3.719952 4.594414 6.798936 45 H 7.953409 6.666580 7.480525 9.285831 11.195881 46 H 5.599711 5.074323 4.191400 5.927645 9.422308 47 H 9.703216 8.499279 8.807755 10.712406 13.282489 48 H 7.902911 7.329324 6.275571 7.992190 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055942 0.000000 43 H 10.455581 7.578043 0.000000 44 H 5.572007 4.163240 9.349220 0.000000 45 H 11.632935 9.331766 2.300090 10.314409 0.000000 46 H 8.414611 7.799198 4.763063 7.314067 4.292613 47 H 13.168795 11.199456 4.723369 11.467300 2.457633 48 H 10.448738 9.981521 6.318050 8.883003 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521678971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099936840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2059 124. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000095 -0.000001700 -0.000001133 2 9 0.000000074 -0.000001207 -0.000000397 3 9 -0.000000063 0.000000886 -0.000000285 4 8 -0.000000015 0.000000811 0.000000266 5 7 -0.000000009 -0.000000453 0.000001492 6 7 -0.000000061 -0.000000258 -0.000000692 7 7 -0.000000130 0.000000203 0.000001944 8 7 0.000000055 -0.000000423 0.000002590 9 7 -0.000000055 0.000001117 0.000000380 10 6 0.000000008 0.000000073 -0.000000001 11 6 0.000000061 -0.000000213 -0.000000966 12 6 0.000000060 -0.000000693 0.000000655 13 6 -0.000000004 0.000000285 -0.000000076 14 6 -0.000000035 0.000000614 -0.000001596 15 6 0.000000068 -0.000000588 -0.000000916 16 6 0.000000008 -0.000000362 -0.000000309 17 6 -0.000000083 0.000001160 0.000000018 18 6 0.000000015 -0.000000738 -0.000000725 19 6 -0.000000043 -0.000000169 -0.000000424 20 6 -0.000000137 0.000001348 -0.000000012 21 6 0.000000102 -0.000000939 0.000001876 22 6 0.000000077 -0.000001578 -0.000000858 23 6 0.000000041 0.000000702 -0.000000178 24 6 0.000000060 -0.000000350 -0.000000481 25 6 0.000000015 0.000000307 0.000002599 26 6 0.000000129 -0.000000825 -0.000000665 27 6 0.000000004 0.000000594 -0.000000133 28 6 0.000000044 -0.000000419 -0.000000639 29 6 0.000000102 0.000000952 0.000000232 30 6 0.000000035 0.000000415 -0.000000017 31 6 -0.000000292 0.000000735 0.000000324 32 1 0.000000064 -0.000000736 -0.000001207 33 1 0.000000030 -0.000000744 0.000000795 34 1 0.000000075 -0.000001305 0.000000410 35 1 -0.000000066 0.000001089 -0.000001372 36 1 -0.000000057 0.000000863 -0.000001672 37 1 -0.000000009 0.000000357 -0.000002275 38 1 -0.000000067 0.000000904 0.000000884 39 1 -0.000000101 0.000001665 0.000000167 40 1 0.000000061 -0.000000695 -0.000000515 41 1 -0.000000117 0.000002039 0.000000084 42 1 0.000000083 -0.000001489 0.000001626 43 1 0.000000154 -0.000002138 -0.000000913 44 1 -0.000000069 0.000000779 0.000003109 45 1 0.000000096 -0.000001565 -0.000000924 46 1 -0.000000091 0.000000957 0.000000019 47 1 0.000000016 -0.000000885 -0.000000553 48 1 -0.000000125 0.000001617 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000094 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 57 DE= 4.18D-11 DEPred=-1.87D-12 R=-2.23D+01 Trust test=-2.23D+01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00087 0.00309 0.00402 0.00446 0.00603 Eigenvalues --- 0.00806 0.01062 0.01268 0.01498 0.01570 Eigenvalues --- 0.01822 0.01865 0.01993 0.02099 0.02106 Eigenvalues --- 0.02153 0.02164 0.02184 0.02205 0.02211 Eigenvalues --- 0.02213 0.02225 0.02238 0.02268 0.02274 Eigenvalues --- 0.02279 0.02289 0.02301 0.02341 0.02509 Eigenvalues --- 0.02522 0.02717 0.02910 0.03121 0.03864 Eigenvalues --- 0.04900 0.05100 0.05176 0.05541 0.05633 Eigenvalues --- 0.05700 0.05866 0.06437 0.06513 0.06846 Eigenvalues --- 0.08146 0.08205 0.08269 0.09357 0.12497 Eigenvalues --- 0.14293 0.15100 0.15516 0.15963 0.15975 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16012 Eigenvalues --- 0.16027 0.16095 0.16118 0.16348 0.17139 Eigenvalues --- 0.17669 0.19313 0.20639 0.21977 0.22291 Eigenvalues --- 0.22773 0.23093 0.23322 0.24004 0.24181 Eigenvalues --- 0.24369 0.24709 0.24784 0.24969 0.25151 Eigenvalues --- 0.25219 0.25676 0.25930 0.26922 0.27496 Eigenvalues --- 0.28896 0.29570 0.29802 0.31360 0.31478 Eigenvalues --- 0.32206 0.32758 0.33360 0.34172 0.34517 Eigenvalues --- 0.34571 0.34694 0.34862 0.34927 0.35094 Eigenvalues --- 0.35484 0.35503 0.35518 0.35635 0.35660 Eigenvalues --- 0.35769 0.35812 0.36014 0.36087 0.36337 Eigenvalues --- 0.36865 0.40101 0.40814 0.42065 0.42487 Eigenvalues --- 0.43252 0.43662 0.44975 0.45991 0.46527 Eigenvalues --- 0.46812 0.47039 0.47361 0.47788 0.47900 Eigenvalues --- 0.48107 0.49163 0.49963 0.50639 0.52302 Eigenvalues --- 0.52805 0.53554 0.54779 0.56532 0.61254 Eigenvalues --- 0.63475 0.65248 1.27939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.70031579D-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: 0.05734 0.94266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 0.00000 -0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 -0.00000 1.89329 A36 1.98574 0.00000 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1.92904 A55 2.14081 0.00000 0.00000 -0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.065552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717594 2.594861 2 9 0 -3.548884 -0.960058 1.777143 3 9 0 -6.994216 -0.946773 -1.385134 4 8 0 -0.814731 0.224337 -1.276503 5 7 0 -2.100903 2.015148 0.698664 6 7 0 1.550645 -1.061463 0.252428 7 7 0 -1.835327 2.723432 -0.423108 8 7 0 -3.641121 3.568931 0.632074 9 7 0 8.615215 1.015997 -1.665447 10 6 0 -1.510279 -0.227863 -0.142809 11 6 0 -0.881165 -1.590429 0.278631 12 6 0 -1.349932 0.812076 0.993768 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814170 -2.562912 -0.903301 15 6 0 0.483997 -1.421566 0.894136 16 6 0 -3.942757 -0.784149 0.493861 17 6 0 -3.470352 -0.264276 -1.768849 18 6 0 2.651111 -0.991322 1.079925 19 6 0 -5.287146 -0.962662 0.219546 20 6 0 -4.810680 -0.433997 -2.097303 21 6 0 -3.184571 2.525706 1.303073 22 6 0 2.406354 -1.310039 2.386944 23 6 0 -5.698076 -0.780111 -1.091670 24 6 0 3.944756 -0.575512 0.504434 25 6 0 -2.785581 3.642717 -0.415844 26 6 0 5.143231 -0.716493 1.214004 27 6 0 3.977285 -0.024121 -0.781783 28 6 0 6.345933 -0.306993 0.661207 29 6 0 5.175271 0.386788 -1.344839 30 6 0 6.365644 0.248581 -0.623068 31 6 0 7.609874 0.672945 -1.200412 32 1 0 -1.538168 -2.008878 1.046683 33 1 0 -0.293304 1.071687 1.084138 34 1 0 -1.708875 0.423944 1.946046 35 1 0 -0.148189 -2.172042 -1.673127 36 1 0 -1.807146 -2.710095 -1.334765 37 1 0 -0.434973 -3.531400 -0.568750 38 1 0 -0.996055 1.174854 -1.371519 39 1 0 -2.754129 -0.000348 -2.537218 40 1 0 -5.985245 -1.232242 1.001557 41 1 0 -5.166317 -0.301466 -3.111712 42 1 0 -3.592558 2.113087 2.214420 43 1 0 3.089858 -1.315489 3.222836 44 1 0 -2.856089 4.391355 -1.191409 45 1 0 5.145761 -1.161630 2.203015 46 1 0 3.049090 0.078069 -1.331620 47 1 0 7.270701 -0.420595 1.215361 48 1 0 5.193858 0.815654 -2.340357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605625 4.266513 6.290416 0.000000 5 N 5.066102 3.480175 6.087668 2.960156 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795671 7 N 5.960097 4.620117 6.403908 2.831144 1.352985 8 N 7.148105 4.672412 5.975279 4.776763 2.188824 9 N 9.352007 12.795371 15.734846 9.471108 11.019188 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657723 2.930789 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924686 4.151214 6.406015 2.812123 5.018028 15 C 1.746906 4.154133 7.832252 3.017841 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239153 9.955442 4.363787 5.636120 19 C 6.532828 2.334024 2.342934 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599852 21 C 5.930204 3.536667 5.813601 4.191259 1.341758 22 C 1.716892 5.996599 10.135642 5.113760 5.850002 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610671 11.107178 5.144338 6.580216 25 C 7.092852 5.155324 6.302028 4.038602 2.088036 26 C 4.711249 8.713743 12.414756 6.525726 7.759182 27 C 4.967391 8.004205 11.026747 4.823889 6.579872 28 C 6.084898 9.978938 13.511343 7.437213 8.760295 29 C 6.286414 9.363314 12.242403 5.992595 7.731117 30 C 6.763062 10.272277 13.434860 7.210087 8.749294 31 C 8.194842 11.664065 14.694796 8.436884 9.985348 32 H 2.779297 2.382556 6.067145 3.302696 4.078060 33 H 3.339773 3.899621 7.421166 2.561741 2.075120 34 H 3.325780 2.308598 6.396128 3.350247 2.059509 35 H 4.385404 4.993796 6.960769 2.518774 5.193365 36 H 4.793112 3.972437 5.478826 3.098253 5.152577 37 H 3.834861 4.670274 7.097214 3.840663 5.928395 38 H 5.210809 4.581359 6.362344 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867798 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411325 42 H 5.804316 3.104406 5.821581 4.844610 2.128883 43 H 2.454332 6.803621 11.093146 6.153124 6.663977 44 H 8.041774 6.158724 6.757014 4.640951 3.128744 45 H 4.446546 8.707402 12.660964 7.039561 8.054137 46 H 4.890845 7.367183 10.095601 3.866982 5.864875 47 H 6.788564 10.847582 14.509558 8.485254 9.696740 48 H 7.106888 9.825604 12.351831 6.130627 7.992995 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661733 12.728466 0.000000 10 C 3.196929 2.982342 4.422282 10.314613 0.000000 11 C 2.488813 4.473506 5.861850 10.037635 1.558840 12 C 3.531725 2.428256 3.602863 10.315869 1.548867 13 C 4.647680 3.362949 4.198845 11.763892 1.535951 14 C 3.030249 5.405440 6.924488 10.114483 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193474 4.365707 12.868792 2.575219 17 C 5.470967 3.662066 4.526265 12.153630 2.547002 18 C 1.378657 6.015532 7.783872 6.865634 4.403988 19 C 6.838584 5.090713 4.838897 14.168414 3.864707 20 C 6.810390 4.650271 4.984055 13.510871 3.841248 21 C 6.032736 2.199831 1.321740 12.260762 3.532133 22 C 2.313046 6.492852 7.965919 7.770603 4.786519 23 C 7.377650 5.257625 5.110433 14.436950 4.329314 24 C 2.455896 6.719578 8.645128 5.390220 5.504289 25 C 6.432632 1.322165 1.354816 11.766023 4.084401 26 C 3.735011 7.950691 9.791238 4.831918 6.808002 27 C 2.834476 6.439266 8.541027 4.834573 5.528396 28 C 4.871459 8.791600 10.712838 3.509026 7.897643 29 C 4.217417 7.447011 9.579301 3.511681 6.820503 30 C 5.066253 8.568593 10.617696 2.595391 7.904923 31 C 6.467856 9.696417 11.761362 1.159592 9.225354 32 H 3.327041 4.964206 5.975472 10.936028 2.141887 33 H 2.939765 2.716227 4.201009 9.323359 2.162234 34 H 3.962227 3.304016 3.918041 10.953549 2.197181 35 H 2.797710 5.326786 7.104457 9.325283 2.824358 36 H 4.063488 5.509549 6.830673 11.073334 2.769543 37 H 3.273775 6.411328 7.882644 10.187613 3.500153 38 H 3.758191 2.000489 4.091744 9.617075 1.934365 39 H 5.238241 3.568282 4.854990 11.447922 2.707789 40 H 7.574958 5.907524 5.355623 15.011359 4.726909 41 H 7.550670 5.241574 5.596618 13.919699 4.710246 42 H 6.354504 3.227528 2.150735 12.856387 3.920773 43 H 3.355149 7.339158 8.710665 7.736970 5.802737 44 H 7.158016 2.101002 2.148895 11.966978 4.924220 45 H 4.091416 8.409864 10.102246 5.634196 7.118826 46 H 2.460301 5.628576 7.797509 5.654458 4.721728 47 H 5.835837 9.771859 11.632902 3.488635 8.887484 48 H 4.849650 7.531593 9.719709 3.493040 7.131872 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389534 5.883455 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160975 21 C 4.826772 2.529446 3.452178 6.031659 5.404311 22 C 3.915530 4.533651 6.174229 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524793 24 C 4.936654 5.495322 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168724 26 C 6.158899 6.674293 8.317524 6.586567 4.723124 27 C 5.213668 5.677239 6.993861 5.423861 4.118813 28 C 7.350137 7.783909 9.412275 7.668372 5.971500 29 C 6.574607 6.944654 8.260504 6.690971 5.503744 30 C 7.530687 7.903277 9.389227 7.715747 6.299608 31 C 8.911126 9.225611 10.690016 9.029039 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771366 3.750352 39 H 3.737025 3.885829 2.128282 3.605532 4.927424 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614123 5.714870 3.422368 5.378885 7.016231 42 H 4.981462 2.865658 3.744819 6.269337 5.554748 43 H 4.951056 5.404351 7.173266 5.815711 3.496370 44 H 6.468623 4.455866 4.879414 7.253569 7.021092 45 H 6.341211 6.895783 8.601041 6.865389 4.848997 46 H 4.563299 5.029671 6.129384 4.699258 3.712492 47 H 8.288479 8.711136 10.405277 8.628058 6.867639 48 H 7.039477 7.344221 8.494956 7.041039 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490675 4.159612 6.817218 4.214684 4.792351 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665166 4.190958 7.298579 5.279306 4.852622 26 C 9.114733 9.126649 2.510811 10.480569 10.494041 27 C 8.058039 7.516600 2.481969 9.365533 8.895332 28 C 10.301108 10.112687 3.780918 11.659910 11.493281 29 C 9.374986 8.680465 3.761655 10.664450 10.047841 30 C 10.420038 9.915778 4.270281 11.745835 11.293781 31 C 11.766774 11.134312 5.706054 13.077638 12.501995 32 H 2.754564 3.834604 4.311216 3.979140 4.803564 33 H 4.136553 4.474144 3.595219 5.461187 5.726722 34 H 2.925502 4.168560 4.665042 4.208029 5.167778 35 H 4.584848 3.832166 4.099935 5.608359 4.993951 36 H 3.407928 2.989433 5.353594 4.192828 3.844906 37 H 4.580512 4.618210 4.323660 5.546478 5.574692 38 H 4.000049 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387763 4.640390 7.064548 4.038735 5.153874 43 H 7.562229 8.310133 2.211256 8.906090 9.565532 44 H 5.550390 4.731348 8.028787 6.047011 5.284420 45 H 9.255532 9.529866 2.741098 10.621643 10.869816 46 H 7.277482 6.543050 2.667870 8.542955 7.913563 47 H 11.242525 11.148998 4.656682 12.608926 12.527318 48 H 9.698964 8.749937 4.629152 10.934668 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793842 8.835347 0.000000 24 C 7.815541 2.539696 9.776176 0.000000 25 C 2.088440 7.703350 5.338612 7.996112 0.000000 26 C 8.937117 3.036212 11.083958 1.399896 9.193757 27 C 7.882920 3.763275 9.709797 1.399801 7.701686 28 C 9.963266 4.416396 12.180089 2.421225 10.007237 29 C 9.026260 4.946951 10.938712 2.420743 8.650969 30 C 10.005095 5.212048 12.116564 2.794832 9.762582 31 C 11.234776 6.624045 13.387484 4.230630 10.839768 32 H 4.831027 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828586 6.113498 4.583719 3.882214 34 H 2.647356 4.487337 5.156665 5.919519 4.135012 35 H 6.336104 4.873695 5.751244 4.903354 6.507536 36 H 6.022383 5.793518 4.350088 6.404958 6.493071 37 H 6.910322 4.663015 5.961820 5.391755 7.550941 38 H 3.710504 5.645982 5.099922 5.567279 3.194694 39 H 4.616715 7.252120 3.371122 7.379534 4.215821 40 H 4.696473 8.505543 2.160668 9.964103 6.001009 41 H 5.604511 9.412639 2.142998 9.806287 5.337808 42 H 1.080399 6.909016 4.871758 8.183137 3.147900 43 H 7.603205 1.079780 9.804559 2.944168 8.505562 44 H 3.132249 8.544226 5.901771 8.590527 1.080246 45 H 9.154276 2.749584 11.339723 2.161279 9.635682 46 H 7.196601 4.020904 8.792438 2.144872 6.898460 47 H 10.862831 5.081888 13.177284 3.404603 10.968142 48 H 9.294995 5.885246 11.078804 3.404179 8.681444 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807301 6.140259 8.074903 7.518568 8.387755 33 H 5.724540 4.787524 6.794048 6.022817 6.923413 34 H 6.984829 6.322518 8.189323 7.630384 8.475196 35 H 6.201070 4.735778 7.148506 5.915624 7.027948 36 H 7.666709 6.401554 8.731065 7.638386 8.720939 37 H 6.497559 5.640427 7.608566 6.886897 7.780719 38 H 6.924807 5.149703 7.760968 6.221497 7.457397 39 H 8.772276 6.956584 9.650652 8.027891 9.321813 40 H 11.142446 10.192736 12.370524 11.518852 12.544986 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236956 8.417091 10.346152 9.618901 10.521098 43 H 2.934372 4.300248 4.263922 5.301919 5.288484 44 H 9.791080 8.146117 10.496850 8.975681 10.125510 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236406 3.322796 0.000000 34 H 9.838764 2.599349 1.779409 0.000000 35 H 8.276771 3.058763 4.259736 4.719459 0.000000 36 H 10.007161 2.497068 4.737583 4.538235 1.776550 37 H 9.099179 2.478859 4.892906 4.857137 1.774753 38 H 8.622250 4.034567 2.556317 3.475372 3.465769 39 H 10.471529 4.284518 4.507676 4.623012 3.500547 40 H 13.903440 4.514608 6.141099 4.682131 6.489097 41 H 12.955060 5.776761 6.575482 6.169364 5.545286 42 H 11.799558 4.751286 3.639661 2.544305 6.733426 43 H 6.629444 5.160916 4.660303 5.261526 5.932038 44 H 11.106891 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835923 5.985233 7.040321 6.638623 46 H 4.601286 5.572667 4.242023 5.788001 3.924567 47 H 2.673355 8.952501 7.710920 9.048753 8.151739 48 H 2.675252 8.047993 6.473149 8.134765 6.157027 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112137 4.660652 2.414700 0.000000 40 H 5.009886 6.209470 6.026409 4.947787 0.000000 41 H 4.499229 6.267755 4.753828 2.497872 4.296042 42 H 6.248799 7.041067 4.525601 5.267602 4.288031 43 H 6.833543 5.631236 6.633595 8.310235 9.343366 44 H 7.179932 8.307801 3.719952 4.594415 6.798938 45 H 7.953399 6.666565 7.480532 9.285831 11.195882 46 H 5.599724 5.074341 4.191388 5.927645 9.422305 47 H 9.703209 8.499269 8.807761 10.712407 13.282491 48 H 7.902922 7.329339 6.275563 7.992191 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455581 7.578042 0.000000 44 H 5.572009 4.163240 9.349220 0.000000 45 H 11.632934 9.331781 2.300097 10.314425 0.000000 46 H 8.414612 7.799179 4.763059 7.314044 4.292613 47 H 13.168795 11.199467 4.723371 11.467313 2.457633 48 H 10.448740 9.981505 6.318046 8.882982 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521203156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099461068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1457 487. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000096 -0.000001737 -0.000001119 2 9 0.000000082 -0.000001213 -0.000000405 3 9 -0.000000035 0.000000892 -0.000000275 4 8 -0.000000049 0.000000823 0.000000247 5 7 0.000000027 -0.000000467 0.000001507 6 7 -0.000000047 -0.000000213 -0.000000676 7 7 -0.000000041 0.000000255 0.000001970 8 7 0.000000023 -0.000000452 0.000002576 9 7 -0.000000082 0.000001110 0.000000396 10 6 0.000000025 0.000000064 0.000000003 11 6 0.000000036 -0.000000204 -0.000000932 12 6 0.000000053 -0.000000674 0.000000666 13 6 0.000000019 0.000000290 -0.000000096 14 6 -0.000000026 0.000000588 -0.000001610 15 6 0.000000083 -0.000000585 -0.000000933 16 6 -0.000000028 -0.000000371 -0.000000294 17 6 -0.000000105 0.000001161 -0.000000000 18 6 0.000000001 -0.000000703 -0.000000742 19 6 -0.000000008 -0.000000174 -0.000000402 20 6 -0.000000126 0.000001359 -0.000000001 21 6 0.000000055 -0.000000920 0.000001861 22 6 0.000000099 -0.000001613 -0.000000876 23 6 -0.000000003 0.000000700 -0.000000210 24 6 0.000000032 -0.000000339 -0.000000477 25 6 -0.000000028 0.000000282 0.000002609 26 6 0.000000104 -0.000000746 -0.000000623 27 6 -0.000000014 0.000000489 -0.000000157 28 6 0.000000016 -0.000000383 -0.000000420 29 6 -0.000000009 0.000000849 0.000000118 30 6 -0.000000045 0.000000398 -0.000000001 31 6 -0.000000070 0.000000800 0.000000211 32 1 0.000000054 -0.000000719 -0.000001215 33 1 0.000000023 -0.000000747 0.000000790 34 1 0.000000082 -0.000001311 0.000000410 35 1 -0.000000060 0.000001097 -0.000001374 36 1 -0.000000053 0.000000865 -0.000001671 37 1 -0.000000014 0.000000359 -0.000002268 38 1 -0.000000064 0.000000903 0.000000882 39 1 -0.000000086 0.000001673 0.000000172 40 1 0.000000054 -0.000000699 -0.000000516 41 1 -0.000000120 0.000002045 0.000000083 42 1 0.000000083 -0.000001497 0.000001617 43 1 0.000000157 -0.000002154 -0.000000914 44 1 -0.000000059 0.000000771 0.000003109 45 1 0.000000086 -0.000001450 -0.000000889 46 1 -0.000000054 0.000000851 -0.000000016 47 1 0.000000031 -0.000000774 -0.000000509 48 1 -0.000000093 0.000001522 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000858 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 0.000000050 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 58 DE= -5.96D-11 DEPred=-3.07D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00178 0.00273 0.00319 0.00526 0.00580 Eigenvalues --- 0.00867 0.01046 0.01224 0.01499 0.01562 Eigenvalues --- 0.01804 0.01853 0.01989 0.02097 0.02106 Eigenvalues --- 0.02153 0.02163 0.02176 0.02202 0.02209 Eigenvalues --- 0.02213 0.02222 0.02238 0.02263 0.02272 Eigenvalues --- 0.02277 0.02285 0.02289 0.02338 0.02508 Eigenvalues --- 0.02519 0.02740 0.02909 0.03085 0.03863 Eigenvalues --- 0.04897 0.05141 0.05156 0.05569 0.05632 Eigenvalues --- 0.05699 0.05787 0.06266 0.06371 0.06850 Eigenvalues --- 0.08123 0.08193 0.08246 0.09357 0.12492 Eigenvalues --- 0.13780 0.14767 0.15560 0.15959 0.15969 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16027 0.16093 0.16111 0.16337 0.17114 Eigenvalues --- 0.17784 0.19343 0.20310 0.21758 0.22108 Eigenvalues --- 0.22699 0.22788 0.23342 0.24016 0.24073 Eigenvalues --- 0.24427 0.24721 0.24776 0.24969 0.25137 Eigenvalues --- 0.25207 0.25659 0.25922 0.26889 0.27486 Eigenvalues --- 0.28588 0.29377 0.29639 0.31110 0.31509 Eigenvalues --- 0.32101 0.32570 0.33358 0.34162 0.34516 Eigenvalues --- 0.34574 0.34685 0.34851 0.34916 0.35108 Eigenvalues --- 0.35446 0.35492 0.35504 0.35630 0.35654 Eigenvalues --- 0.35767 0.35788 0.36005 0.36067 0.36336 Eigenvalues --- 0.36879 0.40212 0.40890 0.42057 0.42443 Eigenvalues --- 0.42839 0.43530 0.44816 0.45850 0.46487 Eigenvalues --- 0.46795 0.46999 0.47345 0.47793 0.47898 Eigenvalues --- 0.48099 0.49114 0.49957 0.50600 0.52164 Eigenvalues --- 0.52786 0.53558 0.54868 0.56533 0.61225 Eigenvalues --- 0.63458 0.65282 1.27846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.68624728D-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: 0.70181 0.29819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 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0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.324433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717591 2.594862 2 9 0 -3.548885 -0.960062 1.777141 3 9 0 -6.994215 -0.946773 -1.385138 4 8 0 -0.814731 0.224338 -1.276501 5 7 0 -2.100904 2.015148 0.698667 6 7 0 1.550645 -1.061464 0.252428 7 7 0 -1.835327 2.723433 -0.423104 8 7 0 -3.641121 3.568932 0.632079 9 7 0 8.615215 1.015994 -1.665450 10 6 0 -1.510279 -0.227863 -0.142808 11 6 0 -0.881165 -1.590429 0.278631 12 6 0 -1.349933 0.812075 0.993770 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814170 -2.562911 -0.903301 15 6 0 0.483997 -1.421566 0.894136 16 6 0 -3.942758 -0.784151 0.493859 17 6 0 -3.470351 -0.264274 -1.768849 18 6 0 2.651111 -0.991321 1.079924 19 6 0 -5.287147 -0.962665 0.219544 20 6 0 -4.810679 -0.433995 -2.097305 21 6 0 -3.184572 2.525705 1.303076 22 6 0 2.406353 -1.310036 2.386944 23 6 0 -5.698075 -0.780111 -1.091673 24 6 0 3.944756 -0.575512 0.504433 25 6 0 -2.785580 3.642719 -0.415839 26 6 0 5.143230 -0.716485 1.214006 27 6 0 3.977286 -0.024129 -0.781787 28 6 0 6.345932 -0.306987 0.661208 29 6 0 5.175272 0.386779 -1.344843 30 6 0 6.365644 0.248579 -0.623070 31 6 0 7.609874 0.672942 -1.200415 32 1 0 -1.538168 -2.008878 1.046683 33 1 0 -0.293305 1.071686 1.084142 34 1 0 -1.708877 0.423942 1.946047 35 1 0 -0.148188 -2.172041 -1.673127 36 1 0 -1.807146 -2.710094 -1.334766 37 1 0 -0.434973 -3.531400 -0.568751 38 1 0 -0.996054 1.174855 -1.371516 39 1 0 -2.754128 -0.000344 -2.537217 40 1 0 -5.985245 -1.232246 1.001553 41 1 0 -5.166315 -0.301462 -3.111714 42 1 0 -3.592560 2.113085 2.214422 43 1 0 3.089858 -1.315485 3.222836 44 1 0 -2.856087 4.391358 -1.191403 45 1 0 5.145760 -1.161616 2.203020 46 1 0 3.049092 0.078056 -1.331626 47 1 0 7.270699 -0.420583 1.215365 48 1 0 5.193860 0.815638 -2.340365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605623 4.266513 6.290415 0.000000 5 N 5.066099 3.480177 6.087669 2.960157 0.000000 6 N 2.560480 5.323556 8.701115 3.096113 4.795672 7 N 5.960094 4.620119 6.403909 2.831144 1.352985 8 N 7.148102 4.672415 5.975282 4.776763 2.188824 9 N 9.352007 12.795373 15.734845 9.471108 11.019190 10 C 3.850971 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657720 2.930790 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924688 4.151213 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017840 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357149 17 C 6.243278 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239154 9.955442 4.363786 5.636120 19 C 6.532829 2.334024 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353286 4.132157 4.599852 21 C 5.930202 3.536670 5.813602 4.191259 1.341758 22 C 1.716892 5.996600 10.135642 5.113758 5.849999 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610672 11.107178 5.144337 6.580216 25 C 7.092848 5.155327 6.302030 4.038603 2.088036 26 C 4.711249 8.713743 12.414756 6.525724 7.759179 27 C 4.967391 8.004208 11.026747 4.823889 6.579877 28 C 6.084898 9.978939 13.511343 7.437212 8.760294 29 C 6.286414 9.363317 12.242402 5.992595 7.731123 30 C 6.763062 10.272279 13.434859 7.210086 8.749296 31 C 8.194842 11.664066 14.694795 8.436883 9.985350 32 H 2.779298 2.382555 6.067147 3.302696 4.078060 33 H 3.339769 3.899622 7.421166 2.561741 2.075120 34 H 3.325779 2.308599 6.396128 3.350247 2.059509 35 H 4.385404 4.993795 6.960769 2.518774 5.193366 36 H 4.793113 3.972435 5.478825 3.098253 5.152577 37 H 3.834863 4.670273 7.097214 3.840663 5.928395 38 H 5.210806 4.581360 6.362344 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324037 3.867797 40 H 6.939636 2.571278 2.606877 5.834842 5.072023 41 H 8.342152 5.191410 2.595902 4.751921 5.411324 42 H 5.804314 3.104409 5.821582 4.844610 2.128883 43 H 2.454332 6.803622 11.093146 6.153122 6.663974 44 H 8.041770 6.158727 6.757017 4.640951 3.128744 45 H 4.446546 8.707402 12.660965 7.039559 8.054132 46 H 4.890846 7.367186 10.095601 3.866984 5.864885 47 H 6.788564 10.847582 14.509558 8.485252 9.696737 48 H 7.106888 9.825607 12.351830 6.130628 7.993004 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661735 12.728469 0.000000 10 C 3.196930 2.982343 4.422283 10.314614 0.000000 11 C 2.488813 4.473507 5.861851 10.037635 1.558840 12 C 3.531726 2.428256 3.602863 10.315872 1.548867 13 C 4.647680 3.362950 4.198847 11.763892 1.535951 14 C 3.030248 5.405440 6.924489 10.114481 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545058 16 C 5.505694 4.193475 4.365710 12.868793 2.575219 17 C 5.470967 3.662066 4.526266 12.153628 2.547002 18 C 1.378657 6.015531 7.783871 6.865634 4.403988 19 C 6.838585 5.090714 4.838900 14.168414 3.864707 20 C 6.810389 4.650271 4.984057 13.510869 3.841248 21 C 6.032737 2.199831 1.321740 12.260765 3.532134 22 C 2.313046 6.492849 7.965917 7.770603 4.786518 23 C 7.377650 5.257626 5.110436 14.436949 4.329314 24 C 2.455896 6.719577 8.645128 5.390220 5.504289 25 C 6.432633 1.322165 1.354816 11.766025 4.084402 26 C 3.735012 7.950687 9.791234 4.831918 6.808001 27 C 2.834476 6.439271 8.541032 4.834573 5.528397 28 C 4.871459 8.791596 10.712835 3.509026 7.897643 29 C 4.217417 7.447016 9.579307 3.511681 6.820504 30 C 5.066253 8.568594 10.617697 2.595390 7.904923 31 C 6.467856 9.696418 11.761364 1.159592 9.225355 32 H 3.327041 4.964206 5.975473 10.936028 2.141887 33 H 2.939767 2.716226 4.201008 9.323363 2.162234 34 H 3.962229 3.304016 3.918041 10.953552 2.197181 35 H 2.797709 5.326787 7.104458 9.325280 2.824358 36 H 4.063487 5.509550 6.830674 11.073332 2.769543 37 H 3.273774 6.411329 7.882645 10.187612 3.500153 38 H 3.758190 2.000489 4.091745 9.617075 1.934365 39 H 5.238241 3.568282 4.854990 11.447920 2.707789 40 H 7.574959 5.907526 5.355626 15.011360 4.726909 41 H 7.550670 5.241574 5.596619 13.919696 4.710246 42 H 6.354506 3.227528 2.150735 12.856391 3.920773 43 H 3.355149 7.339154 8.710662 7.736971 5.802736 44 H 7.158016 2.101002 2.148895 11.966978 4.924221 45 H 4.091417 8.409857 10.102238 5.634196 7.118824 46 H 2.460300 5.628586 7.797519 5.654457 4.721731 47 H 5.835837 9.771853 11.632896 3.488634 8.887483 48 H 4.849649 7.531602 9.719719 3.493039 7.131874 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490287 17 C 3.557351 3.645101 1.394742 3.617763 4.905883 18 C 3.671236 4.389534 5.883455 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881505 5.828531 20 C 4.735345 4.804602 2.437983 4.682950 6.160975 21 C 4.826772 2.529446 3.452179 6.031660 5.404311 22 C 3.915530 4.533649 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524793 24 C 4.936654 5.495324 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080533 6.529466 6.168724 26 C 6.158899 6.674292 8.317523 6.586569 4.723125 27 C 5.213668 5.677245 6.993861 5.423858 4.118812 28 C 7.350137 7.783909 9.412275 7.668373 5.971501 29 C 6.574607 6.944659 8.260504 6.690968 5.503744 30 C 7.530687 7.903279 9.389227 7.715745 6.299608 31 C 8.911125 9.225613 10.690016 9.029038 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618512 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721291 3.771367 3.750351 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424095 5.669141 6.472904 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981463 2.865658 3.744819 6.269337 5.554749 43 H 4.951056 5.404349 7.173266 5.815712 3.496371 44 H 6.468624 4.455866 4.879416 7.253571 7.021091 45 H 6.341212 6.895779 8.601040 6.865393 4.848998 46 H 4.563298 5.029679 6.129385 4.699251 3.712491 47 H 8.288480 8.711134 10.405276 8.628060 6.867640 48 H 7.039476 7.344228 8.494958 7.041034 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159612 6.817218 4.214687 4.792352 22 C 6.646167 7.273231 1.367401 8.000515 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134917 25 C 4.665168 4.190960 7.298578 5.279309 4.852623 26 C 9.114734 9.126648 2.510811 10.480569 10.494041 27 C 8.058040 7.516599 2.481970 9.365534 8.895331 28 C 10.301108 10.112686 3.780918 11.659910 11.493280 29 C 9.374987 8.680464 3.761655 10.664451 10.047840 30 C 10.420039 9.915777 4.270281 11.745835 11.293780 31 C 11.766774 11.134310 5.706054 13.077638 12.501994 32 H 2.754564 3.834605 4.311216 3.979141 4.803566 33 H 4.136553 4.474144 3.595219 5.461187 5.726722 34 H 2.925502 4.168560 4.665043 4.208029 5.167778 35 H 4.584848 3.832167 4.099935 5.608359 4.993952 36 H 3.407927 2.989434 5.353593 4.192826 3.844906 37 H 4.580510 4.618211 4.323661 5.546477 5.574693 38 H 4.000049 2.889829 4.899356 5.051132 4.203157 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387765 4.640390 7.064548 4.038737 5.153874 43 H 7.562229 8.310133 2.211256 8.906091 9.565532 44 H 5.550393 4.731350 8.028785 6.047014 5.284422 45 H 9.255532 9.529865 2.741098 10.621643 10.869816 46 H 7.277484 6.543049 2.667870 8.542956 7.913562 47 H 11.242525 11.148997 4.656682 12.608926 12.527317 48 H 9.698966 8.749936 4.629152 10.934669 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793844 8.835347 0.000000 24 C 7.815542 2.539696 9.776176 0.000000 25 C 2.088440 7.703346 5.338615 7.996111 0.000000 26 C 8.937115 3.036212 11.083957 1.399896 9.193752 27 C 7.882926 3.763276 9.709797 1.399801 7.701691 28 C 9.963265 4.416396 12.180088 2.421225 10.007233 29 C 9.026266 4.946952 10.938712 2.420743 8.650975 30 C 10.005097 5.212048 12.116564 2.794832 9.762583 31 C 11.234779 6.624045 13.387483 4.230630 10.839769 32 H 4.831028 4.224207 4.836038 5.693069 5.969553 33 H 3.243690 3.828584 6.113498 4.583720 3.882214 34 H 2.647356 4.487337 5.156665 5.919521 4.135012 35 H 6.336105 4.873695 5.751244 4.903353 6.507537 36 H 6.022383 5.793519 4.350088 6.404957 6.493073 37 H 6.910322 4.663016 5.961819 5.391755 7.550942 38 H 3.710505 5.645980 5.099922 5.567278 3.194694 39 H 4.616715 7.252119 3.371122 7.379533 4.215821 40 H 4.696475 8.505544 2.160668 9.964104 6.001012 41 H 5.604511 9.412639 2.142998 9.806286 5.337809 42 H 1.080399 6.909015 4.871759 8.183138 3.147900 43 H 7.603203 1.079780 9.804559 2.944169 8.505558 44 H 3.132249 8.544223 5.901774 8.590525 1.080246 45 H 9.154270 2.749583 11.339723 2.161279 9.635673 46 H 7.196611 4.020905 8.792438 2.144872 6.898470 47 H 10.862827 5.081888 13.177283 3.404603 10.968135 48 H 9.295004 5.885247 11.078804 3.404178 8.681454 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807302 6.140258 8.074903 7.518567 8.387755 33 H 5.724538 4.787531 6.794048 6.022824 6.923416 34 H 6.984828 6.322523 8.189323 7.630390 8.475199 35 H 6.201072 4.735774 7.148506 5.915620 7.027946 36 H 7.666710 6.401551 8.731066 7.638383 8.720937 37 H 6.497562 5.640422 7.608568 6.886893 7.780718 38 H 6.924804 5.149705 7.760966 6.221499 7.457396 39 H 8.772275 6.956582 9.650650 8.027889 9.321811 40 H 11.142446 10.192737 12.370524 11.518853 12.544987 41 H 11.187977 9.439858 12.114735 10.513988 11.810249 42 H 9.236954 8.417097 10.346151 9.618908 10.521101 43 H 2.934372 4.300249 4.263922 5.301920 5.288485 44 H 9.791074 8.146122 10.496845 8.975685 10.125509 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236409 3.322794 0.000000 34 H 9.838767 2.599349 1.779409 0.000000 35 H 8.276769 3.058763 4.259736 4.719460 0.000000 36 H 10.007159 2.497068 4.737583 4.538235 1.776550 37 H 9.099178 2.478858 4.892906 4.857137 1.774753 38 H 8.622250 4.034567 2.556317 3.475372 3.465770 39 H 10.471527 4.284519 4.507675 4.623011 3.500549 40 H 13.903441 4.514609 6.141099 4.682131 6.489096 41 H 12.955058 5.776763 6.575482 6.169363 5.545286 42 H 11.799561 4.751287 3.639660 2.544306 6.733427 43 H 6.629445 5.160917 4.660300 5.261525 5.932039 44 H 11.106891 6.907167 4.771391 5.186528 7.116388 45 H 4.584847 6.835924 5.985228 7.040318 6.638626 46 H 4.601286 5.572666 4.242034 5.788009 3.924559 47 H 2.673355 8.952501 7.710918 9.048752 8.151741 48 H 2.675252 8.047992 6.473159 8.134773 6.157021 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112139 4.660654 2.414700 0.000000 40 H 5.009884 6.209468 6.026410 4.947787 0.000000 41 H 4.499230 6.267756 4.753828 2.497872 4.296042 42 H 6.248800 7.041067 4.525602 5.267602 4.288033 43 H 6.833543 5.631238 6.633592 8.310233 9.343368 44 H 7.179934 8.307802 3.719953 4.594416 6.798941 45 H 7.953403 6.666571 7.480527 9.285829 11.195883 46 H 5.599718 5.074333 4.191392 5.927644 9.422307 47 H 9.703211 8.499273 8.807758 10.712406 13.282491 48 H 7.902917 7.329332 6.275567 7.992189 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455580 7.578041 0.000000 44 H 5.572011 4.163240 9.349215 0.000000 45 H 11.632934 9.331775 2.300095 10.314416 0.000000 46 H 8.414610 7.799189 4.763061 7.314053 4.292613 47 H 13.168794 11.199464 4.723371 11.467306 2.457633 48 H 10.448738 9.981514 6.318047 8.882991 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520450541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098708512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3337 2796. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000109 -0.000001768 -0.000001111 2 9 0.000000094 -0.000001194 -0.000000404 3 9 -0.000000053 0.000000888 -0.000000274 4 8 -0.000000023 0.000000841 0.000000267 5 7 0.000000011 -0.000000498 0.000001486 6 7 -0.000000007 -0.000000154 -0.000000661 7 7 -0.000000011 0.000000260 0.000001961 8 7 0.000000033 -0.000000454 0.000002590 9 7 -0.000000178 0.000001095 0.000000449 10 6 -0.000000021 0.000000086 -0.000000019 11 6 0.000000027 -0.000000189 -0.000000974 12 6 0.000000047 -0.000000698 0.000000658 13 6 0.000000003 0.000000303 -0.000000071 14 6 -0.000000034 0.000000604 -0.000001595 15 6 0.000000080 -0.000000593 -0.000000911 16 6 -0.000000003 -0.000000343 -0.000000318 17 6 -0.000000059 0.000001138 0.000000028 18 6 0.000000033 -0.000000761 -0.000000754 19 6 -0.000000002 -0.000000157 -0.000000377 20 6 -0.000000111 0.000001344 -0.000000025 21 6 0.000000076 -0.000000858 0.000001885 22 6 0.000000109 -0.000001588 -0.000000901 23 6 -0.000000024 0.000000699 -0.000000205 24 6 0.000000050 -0.000000347 -0.000000466 25 6 -0.000000078 0.000000221 0.000002579 26 6 0.000000008 -0.000000883 -0.000000665 27 6 -0.000000072 0.000000560 -0.000000036 28 6 0.000000005 -0.000000567 -0.000000285 29 6 -0.000000221 0.000000975 0.000000064 30 6 -0.000000172 0.000000368 0.000000060 31 6 0.000000371 0.000000941 0.000000004 32 1 0.000000047 -0.000000731 -0.000001202 33 1 0.000000045 -0.000000739 0.000000785 34 1 0.000000076 -0.000001304 0.000000416 35 1 -0.000000064 0.000001094 -0.000001375 36 1 -0.000000052 0.000000862 -0.000001667 37 1 -0.000000007 0.000000357 -0.000002272 38 1 -0.000000072 0.000000890 0.000000887 39 1 -0.000000110 0.000001653 0.000000165 40 1 0.000000050 -0.000000686 -0.000000512 41 1 -0.000000118 0.000002034 0.000000073 42 1 0.000000091 -0.000001494 0.000001625 43 1 0.000000138 -0.000002154 -0.000000932 44 1 -0.000000070 0.000000763 0.000003100 45 1 0.000000106 -0.000001525 -0.000000938 46 1 -0.000000061 0.000000930 0.000000008 47 1 0.000000102 -0.000000853 -0.000000525 48 1 -0.000000085 0.000001633 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000103 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 59 DE= 1.73D-11 DEPred=-6.32D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00090 0.00308 0.00383 0.00392 0.00604 Eigenvalues --- 0.00821 0.01067 0.01267 0.01500 0.01572 Eigenvalues --- 0.01824 0.01875 0.02003 0.02098 0.02106 Eigenvalues --- 0.02152 0.02164 0.02184 0.02205 0.02211 Eigenvalues --- 0.02213 0.02223 0.02240 0.02265 0.02274 Eigenvalues --- 0.02278 0.02289 0.02319 0.02348 0.02506 Eigenvalues --- 0.02523 0.02712 0.02907 0.03124 0.03864 Eigenvalues --- 0.04899 0.05097 0.05169 0.05538 0.05632 Eigenvalues --- 0.05699 0.05861 0.06424 0.06495 0.06811 Eigenvalues --- 0.08140 0.08206 0.08279 0.09368 0.12492 Eigenvalues --- 0.14440 0.14921 0.15511 0.15964 0.15981 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16011 Eigenvalues --- 0.16026 0.16093 0.16115 0.16306 0.17144 Eigenvalues --- 0.17693 0.19331 0.20745 0.21975 0.22329 Eigenvalues --- 0.22769 0.23152 0.23372 0.23966 0.24160 Eigenvalues --- 0.24362 0.24744 0.24812 0.24967 0.25132 Eigenvalues --- 0.25227 0.25667 0.25929 0.26927 0.27493 Eigenvalues --- 0.28898 0.29546 0.29830 0.31296 0.31492 Eigenvalues --- 0.32239 0.32732 0.33377 0.34190 0.34517 Eigenvalues --- 0.34569 0.34690 0.34861 0.34934 0.35106 Eigenvalues --- 0.35482 0.35500 0.35509 0.35637 0.35650 Eigenvalues --- 0.35766 0.35800 0.36009 0.36089 0.36336 Eigenvalues --- 0.36887 0.40416 0.40752 0.42088 0.42503 Eigenvalues --- 0.43218 0.43635 0.44956 0.45985 0.46364 Eigenvalues --- 0.46761 0.47077 0.47337 0.47779 0.47896 Eigenvalues --- 0.48131 0.48895 0.49964 0.50603 0.52280 Eigenvalues --- 0.52796 0.53554 0.54833 0.56487 0.61249 Eigenvalues --- 0.63448 0.65297 1.28021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.59003098D-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: 0.34380 0.65620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 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0.00000 1.92904 A55 2.14081 0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 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0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000005 0.000004 NO Predicted change in Energy=-9.844783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717597 2.594860 2 9 0 -3.548884 -0.960054 1.777144 3 9 0 -6.994216 -0.946769 -1.385132 4 8 0 -0.814731 0.224336 -1.276504 5 7 0 -2.100901 2.015148 0.698664 6 7 0 1.550645 -1.061464 0.252428 7 7 0 -1.835328 2.723431 -0.423109 8 7 0 -3.641121 3.568930 0.632076 9 7 0 8.615214 1.016001 -1.665444 10 6 0 -1.510278 -0.227863 -0.142809 11 6 0 -0.881165 -1.590430 0.278630 12 6 0 -1.349929 0.812076 0.993767 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814171 -2.562912 -0.903302 15 6 0 0.483997 -1.421568 0.894135 16 6 0 -3.942757 -0.784146 0.493862 17 6 0 -3.470352 -0.264277 -1.768849 18 6 0 2.651110 -0.991324 1.079924 19 6 0 -5.287146 -0.962659 0.219548 20 6 0 -4.810680 -0.433997 -2.097303 21 6 0 -3.184569 2.525705 1.303074 22 6 0 2.406353 -1.310042 2.386943 23 6 0 -5.698076 -0.780109 -1.091668 24 6 0 3.944756 -0.575513 0.504434 25 6 0 -2.785583 3.642716 -0.415844 26 6 0 5.143230 -0.716490 1.214006 27 6 0 3.977286 -0.024124 -0.781784 28 6 0 6.345932 -0.306989 0.661209 29 6 0 5.175271 0.386786 -1.344839 30 6 0 6.365643 0.248582 -0.623067 31 6 0 7.609873 0.672948 -1.200410 32 1 0 -1.538169 -2.008878 1.046681 33 1 0 -0.293301 1.071687 1.084135 34 1 0 -1.708871 0.423944 1.946046 35 1 0 -0.148189 -2.172043 -1.673128 36 1 0 -1.807147 -2.710095 -1.334767 37 1 0 -0.434974 -3.531401 -0.568752 38 1 0 -0.996056 1.174853 -1.371521 39 1 0 -2.754129 -0.000350 -2.537219 40 1 0 -5.985245 -1.232236 1.001559 41 1 0 -5.166317 -0.301467 -3.111712 42 1 0 -3.592554 2.113086 2.214423 43 1 0 3.089858 -1.315493 3.222835 44 1 0 -2.856093 4.391352 -1.191409 45 1 0 5.145760 -1.161625 2.203017 46 1 0 3.049091 0.078063 -1.331622 47 1 0 7.270699 -0.420588 1.215365 48 1 0 5.193858 0.815650 -2.340359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605625 4.266513 6.290415 0.000000 5 N 5.066103 3.480172 6.087667 2.960157 0.000000 6 N 2.560480 5.323554 8.701115 3.096113 4.795670 7 N 5.960099 4.620113 6.403904 2.831144 1.352985 8 N 7.148105 4.672406 5.975275 4.776763 2.188824 9 N 9.352007 12.795370 15.734846 9.471108 11.019185 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657724 2.930789 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855214 14 C 3.924686 4.151217 6.406016 2.812122 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357145 17 C 6.243277 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239152 9.955442 4.363787 5.636120 19 C 6.532828 2.334024 2.342933 4.863088 4.387373 20 C 7.389342 4.108552 2.353286 4.132157 4.599853 21 C 5.930204 3.536662 5.813600 4.191259 1.341758 22 C 1.716892 5.996598 10.135641 5.113760 5.850001 23 C 7.487790 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610670 11.107178 5.144338 6.580214 25 C 7.092853 5.155319 6.302023 4.038603 2.088036 26 C 4.711249 8.713741 12.414755 6.525726 7.759179 27 C 4.967391 8.004205 11.026747 4.823889 6.579871 28 C 6.084897 9.978937 13.511343 7.437213 8.760292 29 C 6.286414 9.363313 12.242403 5.992595 7.731116 30 C 6.763062 10.272276 13.434860 7.210086 8.749292 31 C 8.194842 11.664063 14.694796 8.436883 9.985345 32 H 2.779297 2.382558 6.067145 3.302696 4.078060 33 H 3.339775 3.899621 7.421166 2.561740 2.075120 34 H 3.325780 2.308598 6.396130 3.350247 2.059509 35 H 4.385403 4.993798 6.960771 2.518773 5.193366 36 H 4.793112 3.972440 5.478827 3.098252 5.152577 37 H 3.834860 4.670277 7.097215 3.840663 5.928395 38 H 5.210811 4.581358 6.362342 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867800 40 H 6.939634 2.571278 2.606877 5.834842 5.072019 41 H 8.342151 5.191410 2.595902 4.751922 5.411326 42 H 5.804315 3.104402 5.821582 4.844610 2.128883 43 H 2.454332 6.803620 11.093145 6.153124 6.663977 44 H 8.041776 6.158719 6.757007 4.640951 3.128744 45 H 4.446545 8.707401 12.660964 7.039561 8.054133 46 H 4.890846 7.367183 10.095602 3.866983 5.864877 47 H 6.788564 10.847580 14.509558 8.485253 9.696736 48 H 7.106888 9.825604 12.351832 6.130627 7.992995 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661733 12.728464 0.000000 10 C 3.196929 2.982342 4.422282 10.314612 0.000000 11 C 2.488813 4.473506 5.861849 10.037636 1.558840 12 C 3.531723 2.428256 3.602863 10.315865 1.548867 13 C 4.647679 3.362946 4.198844 11.763892 1.535951 14 C 3.030249 5.405439 6.924487 10.114484 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505693 4.193470 4.365703 12.868791 2.575219 17 C 5.470966 3.662064 4.526265 12.153630 2.547002 18 C 1.378657 6.015533 7.783872 6.865634 4.403988 19 C 6.838584 5.090708 4.838892 14.168413 3.864707 20 C 6.810389 4.650268 4.984055 13.510871 3.841248 21 C 6.032734 2.199831 1.321740 12.260758 3.532133 22 C 2.313046 6.492854 7.965919 7.770603 4.786519 23 C 7.377649 5.257621 5.110430 14.436950 4.329314 24 C 2.455896 6.719578 8.645127 5.390220 5.504288 25 C 6.432633 1.322165 1.354816 11.766023 4.084401 26 C 3.735011 7.950690 9.791235 4.831918 6.808001 27 C 2.834476 6.439269 8.541028 4.834573 5.528396 28 C 4.871459 8.791599 10.712835 3.509026 7.897642 29 C 4.217417 7.447013 9.579301 3.511681 6.820502 30 C 5.066253 8.568593 10.617694 2.595391 7.904922 31 C 6.467857 9.696417 11.761360 1.159592 9.225353 32 H 3.327041 4.964206 5.975471 10.936028 2.141887 33 H 2.939763 2.716227 4.201009 9.323355 2.162234 34 H 3.962224 3.304016 3.918040 10.953544 2.197181 35 H 2.797711 5.326786 7.104457 9.325284 2.824358 36 H 4.063488 5.509548 6.830672 11.073335 2.769543 37 H 3.273776 6.411328 7.882643 10.187615 3.500153 38 H 3.758192 2.000489 4.091745 9.617075 1.934365 39 H 5.238241 3.568282 4.854992 11.447923 2.707789 40 H 7.574958 5.907520 5.355616 15.011358 4.726909 41 H 7.550670 5.241572 5.596619 13.919699 4.710246 42 H 6.354501 3.227528 2.150735 12.856382 3.920773 43 H 3.355149 7.339160 8.710666 7.736970 5.802737 44 H 7.158017 2.101002 2.148895 11.966979 4.924219 45 H 4.091416 8.409863 10.102242 5.634196 7.118825 46 H 2.460300 5.628580 7.797512 5.654458 4.721728 47 H 5.835837 9.771857 11.632898 3.488634 8.887483 48 H 4.849650 7.531596 9.719711 3.493040 7.131872 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671236 4.389532 5.883454 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826771 2.529446 3.452177 6.031659 5.404310 22 C 3.915530 4.533650 6.174229 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495320 7.011514 5.345920 3.583926 25 C 5.612033 3.472841 4.080528 6.529464 6.168725 26 C 6.158899 6.674289 8.317523 6.586569 4.723124 27 C 5.213668 5.677238 6.993860 5.423861 4.118812 28 C 7.350137 7.783905 9.412274 7.668373 5.971500 29 C 6.574607 6.944652 8.260503 6.690971 5.503744 30 C 7.530687 7.903274 9.389226 7.715748 6.299608 31 C 8.911126 9.225607 10.690016 9.029041 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866755 4.223811 3.053048 35 H 2.164460 4.178692 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750354 39 H 3.737024 3.885830 2.128282 3.605530 4.927424 40 H 5.167452 5.066105 3.424095 5.669145 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981461 2.865658 3.744819 6.269337 5.554747 43 H 4.951056 5.404351 7.173266 5.815711 3.496370 44 H 6.468622 4.455866 4.879411 7.253568 7.021092 45 H 6.341212 6.895779 8.601040 6.865391 4.848998 46 H 4.563299 5.029671 6.129384 4.699255 3.712492 47 H 8.288480 8.711131 10.405276 8.628060 6.867640 48 H 7.039476 7.344220 8.494956 7.041039 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159613 6.817216 4.214682 4.792352 22 C 6.646166 7.273231 1.367401 8.000513 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475672 9.244407 9.134918 25 C 4.665161 4.190957 7.298580 5.279301 4.852619 26 C 9.114733 9.126649 2.510811 10.480568 10.494041 27 C 8.058038 7.516600 2.481970 9.365533 8.895332 28 C 10.301107 10.112687 3.780918 11.659909 11.493281 29 C 9.374985 8.680465 3.761655 10.664450 10.047841 30 C 10.420037 9.915777 4.270281 11.745834 11.293781 31 C 11.766773 11.134312 5.706054 13.077637 12.501995 32 H 2.754564 3.834603 4.311216 3.979141 4.803563 33 H 4.136552 4.474144 3.595218 5.461187 5.726722 34 H 2.925503 4.168561 4.665039 4.208030 5.167780 35 H 4.584850 3.832166 4.099935 5.608361 4.993952 36 H 3.407931 2.989432 5.353594 4.192830 3.844905 37 H 4.580513 4.618209 4.323661 5.546479 5.574692 38 H 4.000047 2.889828 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387762 4.640393 7.064545 4.038735 5.153877 43 H 7.562228 8.310133 2.211256 8.906089 9.565532 44 H 5.550384 4.731346 8.028789 6.047004 5.284416 45 H 9.255531 9.529866 2.741098 10.621642 10.869816 46 H 7.277482 6.543050 2.667870 8.542955 7.913563 47 H 11.242524 11.148997 4.656682 12.608925 12.527317 48 H 9.698964 8.749937 4.629152 10.934668 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793841 8.835346 0.000000 24 C 7.815539 2.539696 9.776176 0.000000 25 C 2.088440 7.703351 5.338608 7.996113 0.000000 26 C 8.937113 3.036211 11.083957 1.399896 9.193756 27 C 7.882919 3.763276 9.709797 1.399801 7.701689 28 C 9.963262 4.416396 12.180088 2.421225 10.007236 29 C 9.026259 4.946952 10.938712 2.420743 8.650971 30 C 10.005092 5.212048 12.116564 2.794832 9.762583 31 C 11.234773 6.624045 13.387483 4.230630 10.839768 32 H 4.831026 4.224207 4.836036 5.693069 5.969551 33 H 3.243691 3.828587 6.113498 4.583716 3.882215 34 H 2.647356 4.487335 5.156666 5.919515 4.135011 35 H 6.336104 4.873695 5.751245 4.903354 6.507536 36 H 6.022383 5.793518 4.350089 6.404958 6.493070 37 H 6.910321 4.663015 5.961820 5.391756 7.550940 38 H 3.710505 5.645985 5.099920 5.567280 3.194694 39 H 4.616718 7.252120 3.371122 7.379534 4.215821 40 H 4.696469 8.505543 2.160668 9.964102 6.001002 41 H 5.604513 9.412639 2.142998 9.806287 5.337806 42 H 1.080399 6.909013 4.871760 8.183133 3.147900 43 H 7.603204 1.079780 9.804558 2.944169 8.505564 44 H 3.132249 8.544229 5.901765 8.590528 1.080246 45 H 9.154271 2.749583 11.339722 2.161279 9.635679 46 H 7.196603 4.020905 8.792438 2.144872 6.898464 47 H 10.862825 5.081888 13.177283 3.404603 10.968140 48 H 9.294995 5.885247 11.078805 3.404179 8.681448 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807302 6.140258 8.074903 7.518567 8.387755 33 H 5.724536 4.787522 6.794044 6.022815 6.923409 34 H 6.984824 6.322515 8.189317 7.630381 8.475192 35 H 6.201072 4.735777 7.148507 5.915624 7.027949 36 H 7.666710 6.401554 8.731067 7.638386 8.720940 37 H 6.497562 5.640426 7.608569 6.886897 7.780721 38 H 6.924807 5.149705 7.760968 6.221498 7.457397 39 H 8.772276 6.956584 9.650652 8.027891 9.321813 40 H 11.142445 10.192735 12.370523 11.518851 12.544986 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236950 8.417089 10.346146 9.618899 10.521094 43 H 2.934372 4.300248 4.263922 5.301920 5.288484 44 H 9.791080 8.146121 10.496851 8.975684 10.125511 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236402 3.322797 0.000000 34 H 9.838759 2.599350 1.779409 0.000000 35 H 8.276772 3.058763 4.259735 4.719459 0.000000 36 H 10.007162 2.497068 4.737583 4.538236 1.776550 37 H 9.099181 2.478859 4.892906 4.857137 1.774753 38 H 8.622250 4.034567 2.556317 3.475373 3.465769 39 H 10.471529 4.284517 4.507676 4.623013 3.500546 40 H 13.903439 4.514609 6.141099 4.682132 6.489099 41 H 12.955061 5.776760 6.575482 6.169365 5.545286 42 H 11.799553 4.751285 3.639660 2.544305 6.733426 43 H 6.629444 5.160916 4.660304 5.261524 5.932038 44 H 11.106893 6.907165 4.771392 5.186528 7.116386 45 H 4.584848 6.835924 5.985229 7.040315 6.638625 46 H 4.601286 5.572666 4.242023 5.788000 3.924564 47 H 2.673355 8.952501 7.710915 9.048747 8.151741 48 H 2.675252 8.047993 6.473147 8.134763 6.157026 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112134 4.660650 2.414700 0.000000 40 H 5.009889 6.209472 6.026408 4.947787 0.000000 41 H 4.499228 6.267753 4.753826 2.497872 4.296042 42 H 6.248800 7.041066 4.525602 5.267606 4.288029 43 H 6.833542 5.631236 6.633598 8.310235 9.343366 44 H 7.179930 8.307800 3.719953 4.594416 6.798930 45 H 7.953401 6.666569 7.480532 9.285830 11.195881 46 H 5.599722 5.074339 4.191390 5.927645 9.422306 47 H 9.703211 8.499272 8.807761 10.712407 13.282490 48 H 7.902921 7.329338 6.275565 7.992191 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055949 0.000000 43 H 10.455581 7.578039 0.000000 44 H 5.572006 4.163240 9.349223 0.000000 45 H 11.632934 9.331773 2.300095 10.314424 0.000000 46 H 8.414612 7.799180 4.763060 7.314050 4.292613 47 H 13.168795 11.199459 4.723371 11.467313 2.457633 48 H 10.448740 9.981504 6.318046 8.882987 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522673732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100931568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000103 -0.000001711 -0.000001095 2 9 0.000000080 -0.000001228 -0.000000424 3 9 -0.000000063 0.000000882 -0.000000290 4 8 -0.000000064 0.000000833 0.000000242 5 7 -0.000000006 -0.000000480 0.000001480 6 7 0.000000003 -0.000000244 -0.000000712 7 7 -0.000000018 0.000000267 0.000001957 8 7 0.000000019 -0.000000440 0.000002599 9 7 -0.000000012 0.000001117 0.000000353 10 6 0.000000006 0.000000082 -0.000000029 11 6 0.000000033 -0.000000237 -0.000000944 12 6 0.000000030 -0.000000681 0.000000645 13 6 -0.000000023 0.000000280 -0.000000080 14 6 -0.000000033 0.000000586 -0.000001605 15 6 0.000000035 -0.000000596 -0.000000927 16 6 0.000000040 -0.000000351 -0.000000320 17 6 -0.000000092 0.000001174 0.000000018 18 6 0.000000057 -0.000000714 -0.000000689 19 6 -0.000000005 -0.000000197 -0.000000371 20 6 -0.000000071 0.000001384 -0.000000027 21 6 0.000000033 -0.000000922 0.000001875 22 6 0.000000094 -0.000001575 -0.000000890 23 6 -0.000000028 0.000000687 -0.000000201 24 6 0.000000020 -0.000000339 -0.000000473 25 6 0.000000011 0.000000280 0.000002613 26 6 0.000000086 -0.000000796 -0.000000608 27 6 -0.000000008 0.000000530 -0.000000143 28 6 0.000000056 -0.000000382 -0.000000526 29 6 0.000000064 0.000000887 0.000000164 30 6 0.000000051 0.000000430 -0.000000060 31 6 -0.000000306 0.000000735 0.000000330 32 1 0.000000045 -0.000000713 -0.000001212 33 1 0.000000038 -0.000000734 0.000000796 34 1 0.000000076 -0.000001324 0.000000423 35 1 -0.000000064 0.000001096 -0.000001372 36 1 -0.000000045 0.000000869 -0.000001664 37 1 -0.000000014 0.000000362 -0.000002266 38 1 -0.000000048 0.000000898 0.000000895 39 1 -0.000000100 0.000001681 0.000000188 40 1 0.000000051 -0.000000713 -0.000000508 41 1 -0.000000126 0.000002050 0.000000080 42 1 0.000000077 -0.000001507 0.000001612 43 1 0.000000135 -0.000002144 -0.000000937 44 1 -0.000000050 0.000000780 0.000003114 45 1 0.000000087 -0.000001472 -0.000000916 46 1 -0.000000065 0.000000884 -0.000000001 47 1 0.000000020 -0.000000815 -0.000000518 48 1 -0.000000111 0.000001542 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000000861 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 0.000000036 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 60 DE= 5.00D-12 DEPred=-9.84D-12 R=-5.08D-01 Trust test=-5.08D-01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00164 0.00282 0.00309 0.00513 0.00580 Eigenvalues --- 0.00869 0.01049 0.01224 0.01499 0.01536 Eigenvalues --- 0.01806 0.01855 0.01989 0.02096 0.02106 Eigenvalues --- 0.02152 0.02162 0.02173 0.02198 0.02209 Eigenvalues --- 0.02213 0.02221 0.02238 0.02253 0.02272 Eigenvalues --- 0.02278 0.02289 0.02292 0.02340 0.02506 Eigenvalues --- 0.02523 0.02733 0.02906 0.03072 0.03866 Eigenvalues --- 0.04869 0.05130 0.05164 0.05562 0.05632 Eigenvalues --- 0.05698 0.05827 0.06316 0.06395 0.06860 Eigenvalues --- 0.08137 0.08213 0.08232 0.09366 0.12485 Eigenvalues --- 0.13655 0.14787 0.15514 0.15954 0.15966 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16026 0.16087 0.16106 0.16327 0.17110 Eigenvalues --- 0.17705 0.19294 0.20567 0.21725 0.22118 Eigenvalues --- 0.22692 0.22789 0.23342 0.23993 0.24041 Eigenvalues --- 0.24432 0.24707 0.24777 0.24968 0.25107 Eigenvalues --- 0.25197 0.25650 0.25925 0.26843 0.27491 Eigenvalues --- 0.28522 0.29432 0.29618 0.31135 0.31488 Eigenvalues --- 0.32097 0.32555 0.33313 0.34174 0.34515 Eigenvalues --- 0.34568 0.34686 0.34852 0.34915 0.35088 Eigenvalues --- 0.35448 0.35491 0.35504 0.35631 0.35648 Eigenvalues --- 0.35758 0.35784 0.35997 0.36068 0.36328 Eigenvalues --- 0.36895 0.40189 0.40843 0.42051 0.42442 Eigenvalues --- 0.42860 0.43514 0.44813 0.45811 0.46429 Eigenvalues --- 0.46765 0.46972 0.47290 0.47772 0.47893 Eigenvalues --- 0.48103 0.48812 0.49949 0.50608 0.52169 Eigenvalues --- 0.52797 0.53552 0.54842 0.56584 0.61213 Eigenvalues --- 0.63454 0.65245 1.27860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.45674225D-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= 1.63635073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 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2.11200 A59 2.24955 0.00000 0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 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D102 0.02608 -0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.877730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717570 2.594870 2 9 0 -3.548890 -0.960080 1.777137 3 9 0 -6.994210 -0.946783 -1.385153 4 8 0 -0.814729 0.224346 -1.276491 5 7 0 -2.100913 2.015149 0.698673 6 7 0 1.550647 -1.061460 0.252431 7 7 0 -1.835323 2.723440 -0.423091 8 7 0 -3.641136 3.568928 0.632070 9 7 0 8.615220 1.015970 -1.665466 10 6 0 -1.510281 -0.227859 -0.142801 11 6 0 -0.881163 -1.590424 0.278638 12 6 0 -1.349943 0.812077 0.993779 13 6 0 -2.997593 -0.431976 -0.467434 14 6 0 -0.814167 -2.562907 -0.903293 15 6 0 0.483999 -1.421557 0.894141 16 6 0 -3.942759 -0.784163 0.493855 17 6 0 -3.470348 -0.264266 -1.768849 18 6 0 2.651113 -0.991313 1.079926 19 6 0 -5.287146 -0.962680 0.219534 20 6 0 -4.810674 -0.433990 -2.097309 21 6 0 -3.184592 2.525699 1.303069 22 6 0 2.406356 -1.310018 2.386948 23 6 0 -5.698072 -0.780118 -1.091682 24 6 0 3.944759 -0.575510 0.504431 25 6 0 -2.785580 3.642723 -0.415835 26 6 0 5.143235 -0.716493 1.214000 27 6 0 3.977288 -0.024124 -0.781788 28 6 0 6.345937 -0.307000 0.661198 29 6 0 5.175274 0.386778 -1.344847 30 6 0 6.365648 0.248568 -0.623079 31 6 0 7.609878 0.672924 -1.200427 32 1 0 -1.538165 -2.008874 1.046691 33 1 0 -0.293317 1.071690 1.084159 34 1 0 -1.708893 0.423942 1.946054 35 1 0 -0.148186 -2.172037 -1.673119 36 1 0 -1.807143 -2.710091 -1.334758 37 1 0 -0.434969 -3.531395 -0.568743 38 1 0 -0.996050 1.174864 -1.371502 39 1 0 -2.754123 -0.000328 -2.537212 40 1 0 -5.985246 -1.232270 1.001539 41 1 0 -5.166308 -0.301450 -3.111719 42 1 0 -3.592591 2.113074 2.214409 43 1 0 3.089861 -1.315461 3.222840 44 1 0 -2.856080 4.391365 -1.191397 45 1 0 5.145765 -1.161627 2.203012 46 1 0 3.049092 0.078068 -1.331623 47 1 0 7.270706 -0.420604 1.215351 48 1 0 5.193861 0.815639 -2.340368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605615 4.266514 6.290416 0.000000 5 N 5.066092 3.480189 6.087670 2.960155 0.000000 6 N 2.560480 5.323559 8.701115 3.096111 4.795680 7 N 5.960081 4.620134 6.403922 2.831144 1.352985 8 N 7.148099 4.672430 5.975277 4.776757 2.188824 9 N 9.352007 12.795384 15.734842 9.471109 11.019211 10 C 3.850967 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124035 6.368031 2.390864 3.829410 12 C 3.657714 2.930795 6.372649 2.405412 1.448594 13 C 5.008643 2.370848 4.132818 2.418723 2.855217 14 C 3.924691 4.151201 6.406011 2.812126 5.018029 15 C 1.746906 4.154135 7.832254 3.017836 4.304757 16 C 5.227048 1.353844 3.587265 3.733066 3.357156 17 C 6.243279 3.614463 3.609800 2.744716 3.627637 18 C 2.535912 6.239160 9.955443 4.363782 5.636126 19 C 6.532833 2.334024 2.342933 4.863089 4.387382 20 C 7.389346 4.108552 2.353286 4.132157 4.599849 21 C 5.930201 3.536681 5.813593 4.191254 1.341758 22 C 1.716892 5.996606 10.135646 5.113751 5.849999 23 C 7.487795 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610680 11.107178 5.144335 6.580227 25 C 7.092839 5.155343 6.302040 4.038599 2.088036 26 C 4.711249 8.713753 12.414757 6.525723 7.759195 27 C 4.967391 8.004215 11.026745 4.823888 6.579888 28 C 6.084898 9.978949 13.511343 7.437211 8.760312 29 C 6.286414 9.363325 12.242400 5.992595 7.731136 30 C 6.763062 10.272289 13.434858 7.210086 8.749313 31 C 8.194841 11.664077 14.694793 8.436884 9.985370 32 H 2.779299 2.382548 6.067152 3.302696 4.078059 33 H 3.339754 3.899624 7.421166 2.561744 2.075119 34 H 3.325779 2.308601 6.396124 3.350248 2.059509 35 H 4.385406 4.993785 6.960763 2.518778 5.193368 36 H 4.793117 3.972418 5.478819 3.098258 5.152576 37 H 3.834869 4.670259 7.097210 3.840666 5.928395 38 H 5.210794 4.581365 6.362350 0.972311 2.492474 39 H 6.448017 4.490700 4.494592 2.324036 3.867789 40 H 6.939641 2.571278 2.606877 5.834843 5.072031 41 H 8.342156 5.191410 2.595902 4.751922 5.411318 42 H 5.804320 3.104416 5.821562 4.844604 2.128884 43 H 2.454332 6.803629 11.093151 6.153114 6.663972 44 H 8.041758 6.158745 6.757032 4.640948 3.128744 45 H 4.446545 8.707411 12.660966 7.039556 8.054147 46 H 4.890845 7.367191 10.095598 3.866983 5.864891 47 H 6.788564 10.847594 14.509559 8.485252 9.696757 48 H 7.106888 9.825615 12.351827 6.130629 7.993017 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967010 2.255920 0.000000 9 N 7.609352 10.661745 12.728492 0.000000 10 C 3.196932 2.982346 4.422280 10.314620 0.000000 11 C 2.488813 4.473508 5.861849 10.037635 1.558840 12 C 3.531737 2.428256 3.602863 10.315892 1.548867 13 C 4.647681 3.362958 4.198844 11.763895 1.535951 14 C 3.030245 5.405444 6.924485 10.114475 2.552523 15 C 1.295839 4.929033 6.479997 8.866221 2.545057 16 C 5.505696 4.193489 4.365716 12.868798 2.575219 17 C 5.470967 3.662070 4.526252 12.153626 2.547002 18 C 1.378657 6.015527 7.783878 6.865634 4.403989 19 C 6.838586 5.090730 4.838905 14.168417 3.864707 20 C 6.810389 4.650278 4.984043 13.510866 3.841248 21 C 6.032748 2.199831 1.321740 12.260793 3.532130 22 C 2.313046 6.492839 7.965919 7.770603 4.786517 23 C 7.377650 5.257638 5.110431 14.436948 4.329314 24 C 2.455896 6.719577 8.645141 5.390219 5.504292 25 C 6.432635 1.322165 1.354816 11.766038 4.084402 26 C 3.735011 7.950690 9.791253 4.831918 6.808005 27 C 2.834477 6.439272 8.541042 4.834573 5.528401 28 C 4.871458 8.791603 10.712857 3.509026 7.897647 29 C 4.217418 7.447020 9.579320 3.511681 6.820509 30 C 5.066253 8.568600 10.617716 2.595390 7.904929 31 C 6.467856 9.696427 11.761386 1.159592 9.225360 32 H 3.327041 4.964208 5.975473 10.936027 2.141887 33 H 2.939780 2.716223 4.201009 9.323388 2.162235 34 H 3.962244 3.304016 3.918042 10.953578 2.197181 35 H 2.797705 5.326791 7.104454 9.325273 2.824359 36 H 4.063484 5.509555 6.830668 11.073326 2.769542 37 H 3.273770 6.411332 7.882642 10.187602 3.500153 38 H 3.758187 2.000488 4.091739 9.617077 1.934366 39 H 5.238240 3.568279 4.854970 11.447915 2.707789 40 H 7.574960 5.907544 5.355638 15.011365 4.726909 41 H 7.550669 5.241578 5.596600 13.919689 4.710247 42 H 6.354520 3.227528 2.150735 12.856426 3.920768 43 H 3.355150 7.339140 8.710664 7.736969 5.802734 44 H 7.158015 2.101002 2.148895 11.966985 4.924222 45 H 4.091415 8.409861 10.102259 5.634196 7.118827 46 H 2.460303 5.628583 7.797522 5.654457 4.721734 47 H 5.835836 9.771861 11.632922 3.488634 8.887488 48 H 4.849651 7.531605 9.719730 3.493039 7.131879 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173286 3.085547 1.393359 3.860576 4.490289 17 C 3.557355 3.645098 1.394742 3.617766 4.905884 18 C 3.671236 4.389543 5.883456 4.290831 2.217207 19 C 4.450870 4.387572 2.448597 4.881497 5.828532 20 C 4.735348 4.804599 2.437983 4.682951 6.160977 21 C 4.826771 2.529446 3.452172 6.031655 5.404315 22 C 3.915531 4.533651 6.174230 4.771497 2.436466 23 C 5.073163 5.078431 2.793470 5.202534 6.524795 24 C 4.936654 5.495337 7.011517 5.345915 3.583926 25 C 5.612034 3.472841 4.080537 6.529466 6.168721 26 C 6.158898 6.674308 8.317526 6.586563 4.723124 27 C 5.213669 5.677258 6.993863 5.423857 4.118813 28 C 7.350136 7.783927 9.412278 7.668366 5.971500 29 C 6.574608 6.944676 8.260506 6.690965 5.503745 30 C 7.530687 7.903298 9.389230 7.715740 6.299608 31 C 8.911125 9.225633 10.690019 9.029032 7.717008 32 H 1.093918 2.827719 2.628519 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175110 2.618512 34 H 2.742824 1.089183 2.866751 4.223811 3.053058 35 H 2.164460 4.178696 3.549733 1.090386 2.748400 36 H 2.171207 4.246974 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022897 1.092559 2.726893 38 H 3.222263 2.418969 2.721295 3.771370 3.750345 39 H 3.737031 3.885824 2.128281 3.605542 4.927425 40 H 5.167448 5.066108 3.424095 5.669131 6.472905 41 H 5.614129 5.714866 3.422368 5.378890 7.016233 42 H 4.981461 2.865658 3.744807 6.269331 5.554756 43 H 4.951057 5.404349 7.173267 5.815714 3.496371 44 H 6.468624 4.455866 4.879423 7.253572 7.021087 45 H 6.341210 6.895794 8.601043 6.865384 4.848996 46 H 4.563301 5.029690 6.129385 4.699254 3.712493 47 H 8.288478 8.711153 10.405280 8.628052 6.867639 48 H 7.039478 7.344244 8.494959 7.041033 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790905 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159596 6.817230 4.214685 4.792335 22 C 6.646171 7.273231 1.367401 8.000519 8.541751 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890284 7.761989 1.475672 9.244411 9.134916 25 C 4.665181 4.190956 7.298577 5.279324 4.852623 26 C 9.114739 9.126647 2.510811 10.480573 10.494040 27 C 8.058043 7.516597 2.481970 9.365536 8.895328 28 C 10.301114 10.112685 3.780918 11.659915 11.493279 29 C 9.374991 8.680462 3.761655 10.664453 10.047837 30 C 10.420044 9.915775 4.270281 11.745838 11.293777 31 C 11.766780 11.134308 5.706053 13.077642 12.501990 32 H 2.754563 3.834612 4.311216 3.979142 4.803573 33 H 4.136554 4.474143 3.595228 5.461188 5.726721 34 H 2.925501 4.168555 4.665059 4.208026 5.167773 35 H 4.584840 3.832168 4.099932 5.608350 4.993950 36 H 3.407915 2.989439 5.353592 4.192814 3.844909 37 H 4.580501 4.618215 4.323659 5.546468 5.574696 38 H 4.000054 2.889832 4.899349 5.051138 4.203161 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387758 4.640370 7.064567 4.038726 5.153850 43 H 7.562234 8.310133 2.211256 8.906097 9.565534 44 H 5.550408 4.731350 8.028779 6.047032 5.284427 45 H 9.255537 9.529865 2.741098 10.621648 10.869816 46 H 7.277486 6.543046 2.667870 8.542957 7.913558 47 H 11.242532 11.148996 4.656682 12.608931 12.527315 48 H 9.698969 8.749933 4.629152 10.934670 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793834 8.835350 0.000000 24 C 7.815559 2.539696 9.776177 0.000000 25 C 2.088440 7.703340 5.338623 7.996114 0.000000 26 C 8.937138 3.036212 11.083959 1.399896 9.193760 27 C 7.882940 3.763275 9.709796 1.399801 7.701693 28 C 9.963291 4.416396 12.180089 2.421225 10.007244 29 C 9.026284 4.946951 10.938711 2.420743 8.650979 30 C 10.005121 5.212048 12.116563 2.794832 9.762592 31 C 11.234805 6.624044 13.387482 4.230629 10.839780 32 H 4.831026 4.224208 4.836043 5.693069 5.969554 33 H 3.243692 3.828580 6.113498 4.583736 3.882212 34 H 2.647357 4.487347 5.156660 5.919541 4.135012 35 H 6.336101 4.873695 5.751238 4.903348 6.507537 36 H 6.022375 5.793520 4.350082 6.404954 6.493074 37 H 6.910318 4.663019 5.961816 5.391751 7.550942 38 H 3.710499 5.645968 5.099928 5.567273 3.194690 39 H 4.616696 7.252116 3.371122 7.379529 4.215809 40 H 4.696479 8.505550 2.160668 9.964108 6.001030 41 H 5.604491 9.412640 2.142998 9.806283 5.337804 42 H 1.080399 6.909030 4.871740 8.183163 3.147900 43 H 7.603210 1.079780 9.804563 2.944168 8.505549 44 H 3.132249 8.544211 5.901788 8.590523 1.080246 45 H 9.154295 2.749584 11.339725 2.161279 9.635682 46 H 7.196619 4.020904 8.792436 2.144873 6.898466 47 H 10.862857 5.081889 13.177285 3.404603 10.968149 48 H 9.295020 5.885246 11.078802 3.404178 8.681457 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074902 7.518568 8.387755 33 H 5.724556 4.787549 6.794069 6.022845 6.923438 34 H 6.984851 6.322542 8.189348 7.630411 8.475223 35 H 6.201064 4.735772 7.148498 5.915617 7.027940 36 H 7.666704 6.401549 8.731060 7.638380 8.720932 37 H 6.497553 5.640421 7.608558 6.886889 7.780710 38 H 6.924800 5.149701 7.760964 6.221497 7.457396 39 H 8.772271 6.956578 9.650646 8.027884 9.321806 40 H 11.142452 10.192740 12.370531 11.518857 12.544992 41 H 11.187974 9.439853 12.114731 10.513982 11.810243 42 H 9.236986 8.417118 10.346186 9.618932 10.521133 43 H 2.934373 4.300247 4.263922 5.301918 5.288483 44 H 9.791076 8.146117 10.496850 8.975684 10.125512 45 H 1.084571 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236433 3.322789 0.000000 34 H 9.838792 2.599345 1.779409 0.000000 35 H 8.276762 3.058763 4.259742 4.719462 0.000000 36 H 10.007153 2.497069 4.737583 4.538231 1.776550 37 H 9.099169 2.478858 4.892907 4.857136 1.774753 38 H 8.622250 4.034567 2.556315 3.475371 3.465774 39 H 10.471522 4.284528 4.507673 4.623006 3.500555 40 H 13.903446 4.514608 6.141100 4.682130 6.489085 41 H 12.955051 5.776771 6.575481 6.169357 5.545287 42 H 11.799595 4.751283 3.639664 2.544307 6.733422 43 H 6.629443 5.160918 4.660294 5.261535 5.932039 44 H 11.106896 6.907170 4.771389 5.186528 7.116388 45 H 4.584848 6.835922 5.985244 7.040340 6.638617 46 H 4.601286 5.572668 4.242050 5.788024 3.924561 47 H 2.673355 8.952500 7.710939 9.048778 8.151731 48 H 2.675251 8.047994 6.473180 8.134792 6.157019 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968891 4.807089 0.000000 39 H 3.112152 4.660664 2.414700 0.000000 40 H 5.009869 6.209456 6.026416 4.947787 0.000000 41 H 4.499237 6.267762 4.753831 2.497873 4.296042 42 H 6.248787 7.041061 4.525596 5.267580 4.288027 43 H 6.833545 5.631242 6.633578 8.310231 9.343375 44 H 7.179937 8.307804 3.719950 4.594407 6.798964 45 H 7.953394 6.666559 7.480523 9.285826 11.195889 46 H 5.599720 5.074336 4.191387 5.927639 9.422308 47 H 9.703203 8.499260 8.807756 10.712402 13.282499 48 H 7.902916 7.329330 6.275567 7.992183 11.846295 41 42 43 44 45 41 H 0.000000 42 H 6.055918 0.000000 43 H 10.455581 7.578057 0.000000 44 H 5.572011 4.163240 9.349201 0.000000 45 H 11.632932 9.331809 2.300099 10.314419 0.000000 46 H 8.414605 7.799202 4.763058 7.314045 4.292613 47 H 13.168790 11.199503 4.723372 11.467313 2.457633 48 H 10.448730 9.981536 6.318044 8.882988 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7517056222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7095314204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000168 -0.000001775 -0.000001051 2 9 0.000000071 -0.000001192 -0.000000356 3 9 -0.000000022 0.000000897 -0.000000271 4 8 0.000000005 0.000000813 0.000000349 5 7 0.000000026 -0.000000549 0.000001348 6 7 0.000000090 -0.000000093 -0.000000690 7 7 -0.000000175 0.000000257 0.000001843 8 7 0.000000092 -0.000000470 0.000002607 9 7 -0.000000138 0.000001121 0.000000433 10 6 -0.000000021 0.000000071 -0.000000172 11 6 0.000000012 -0.000000173 -0.000001100 12 6 0.000000106 -0.000000775 0.000000706 13 6 0.000000043 0.000000352 -0.000000018 14 6 -0.000000044 0.000000654 -0.000001548 15 6 0.000000012 -0.000000628 -0.000000861 16 6 0.000000026 -0.000000334 -0.000000286 17 6 -0.000000031 0.000001116 0.000000032 18 6 0.000000128 -0.000000761 -0.000000657 19 6 -0.000000049 -0.000000147 -0.000000397 20 6 -0.000000109 0.000001330 -0.000000018 21 6 -0.000000020 -0.000000641 0.000001948 22 6 0.000000068 -0.000001593 -0.000001048 23 6 -0.000000057 0.000000716 -0.000000239 24 6 0.000000034 -0.000000360 -0.000000471 25 6 0.000000024 0.000000168 0.000002648 26 6 -0.000000106 -0.000000812 -0.000000722 27 6 -0.000000048 0.000000446 0.000000068 28 6 -0.000000024 -0.000000463 -0.000000372 29 6 -0.000000134 0.000000908 0.000000055 30 6 -0.000000077 0.000000393 0.000000047 31 6 0.000000206 0.000000870 0.000000087 32 1 0.000000043 -0.000000765 -0.000001176 33 1 0.000000104 -0.000000733 0.000000793 34 1 0.000000043 -0.000001319 0.000000466 35 1 -0.000000056 0.000001106 -0.000001383 36 1 -0.000000059 0.000000857 -0.000001671 37 1 0.000000013 0.000000359 -0.000002287 38 1 -0.000000096 0.000000897 0.000000883 39 1 -0.000000147 0.000001627 0.000000136 40 1 0.000000049 -0.000000667 -0.000000518 41 1 -0.000000104 0.000002029 0.000000095 42 1 0.000000112 -0.000001529 0.000001648 43 1 0.000000098 -0.000002160 -0.000000943 44 1 -0.000000093 0.000000747 0.000003111 45 1 0.000000111 -0.000001472 -0.000000902 46 1 -0.000000074 0.000000890 -0.000000031 47 1 0.000000078 -0.000000799 -0.000000504 48 1 -0.000000081 0.000001586 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000862 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 0.000000069 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 61 DE= -2.86D-11 DEPred=-6.88D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00159 0.00306 0.00374 0.00397 0.00627 Eigenvalues --- 0.00836 0.01064 0.01249 0.01498 0.01556 Eigenvalues --- 0.01806 0.01855 0.02012 0.02097 0.02106 Eigenvalues --- 0.02152 0.02164 0.02182 0.02203 0.02211 Eigenvalues --- 0.02213 0.02222 0.02242 0.02256 0.02273 Eigenvalues --- 0.02277 0.02288 0.02301 0.02357 0.02511 Eigenvalues --- 0.02526 0.02714 0.02912 0.03054 0.03860 Eigenvalues --- 0.04921 0.05112 0.05177 0.05552 0.05632 Eigenvalues --- 0.05698 0.05812 0.06331 0.06387 0.06841 Eigenvalues --- 0.08123 0.08184 0.08293 0.09349 0.12484 Eigenvalues --- 0.14366 0.14928 0.15511 0.15966 0.15971 Eigenvalues --- 0.15999 0.16000 0.16004 0.16009 0.16011 Eigenvalues --- 0.16025 0.16093 0.16114 0.16322 0.17134 Eigenvalues --- 0.17841 0.19390 0.20366 0.21946 0.22218 Eigenvalues --- 0.22781 0.22988 0.23321 0.24001 0.24098 Eigenvalues --- 0.24374 0.24745 0.24781 0.24971 0.25104 Eigenvalues --- 0.25271 0.25645 0.25927 0.26927 0.27485 Eigenvalues --- 0.28904 0.29463 0.29705 0.31279 0.31467 Eigenvalues --- 0.32112 0.32713 0.33351 0.34183 0.34515 Eigenvalues --- 0.34564 0.34696 0.34854 0.34914 0.35129 Eigenvalues --- 0.35481 0.35500 0.35508 0.35638 0.35652 Eigenvalues --- 0.35756 0.35795 0.36006 0.36085 0.36324 Eigenvalues --- 0.36855 0.40211 0.40819 0.42072 0.42523 Eigenvalues --- 0.43161 0.43613 0.44953 0.45930 0.46372 Eigenvalues --- 0.46772 0.46909 0.47371 0.47757 0.47914 Eigenvalues --- 0.48129 0.48932 0.49956 0.50554 0.52240 Eigenvalues --- 0.52790 0.53550 0.54756 0.56498 0.61190 Eigenvalues --- 0.63444 0.65140 1.27963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.09428869D-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= 1.58517881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 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D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.728966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717604 2.594856 2 9 0 -3.548878 -0.960014 1.777154 3 9 0 -6.994222 -0.946767 -1.385111 4 8 0 -0.814733 0.224323 -1.276520 5 7 0 -2.100890 2.015148 0.698649 6 7 0 1.550643 -1.061469 0.252425 7 7 0 -1.835343 2.723417 -0.423140 8 7 0 -3.641108 3.568933 0.632079 9 7 0 8.615213 1.016027 -1.665417 10 6 0 -1.510276 -0.227867 -0.142819 11 6 0 -0.881167 -1.590434 0.278624 12 6 0 -1.349915 0.812078 0.993750 13 6 0 -2.997593 -0.431975 -0.467435 14 6 0 -0.814172 -2.562920 -0.903305 15 6 0 0.483995 -1.421574 0.894131 16 6 0 -3.942756 -0.784126 0.493870 17 6 0 -3.470355 -0.264298 -1.768852 18 6 0 2.651108 -0.991329 1.079923 19 6 0 -5.287147 -0.962635 0.219563 20 6 0 -4.810686 -0.434018 -2.097298 21 6 0 -3.184542 2.525716 1.303079 22 6 0 2.406350 -1.310049 2.386941 23 6 0 -5.698080 -0.780107 -1.091655 24 6 0 3.944753 -0.575514 0.504436 25 6 0 -2.785595 3.642704 -0.415863 26 6 0 5.143231 -0.716530 1.213995 27 6 0 3.977279 -0.024081 -0.781763 28 6 0 6.345933 -0.307022 0.661204 29 6 0 5.175265 0.386836 -1.344812 30 6 0 6.365641 0.248594 -0.623053 31 6 0 7.609871 0.672967 -1.200389 32 1 0 -1.538173 -2.008878 1.046676 33 1 0 -0.293285 1.071688 1.084103 34 1 0 -1.708845 0.423953 1.946035 35 1 0 -0.148187 -2.172054 -1.673130 36 1 0 -1.807147 -2.710101 -1.334772 37 1 0 -0.434979 -3.531409 -0.568751 38 1 0 -0.996071 1.174836 -1.371550 39 1 0 -2.754134 -0.000390 -2.537228 40 1 0 -5.985245 -1.232195 1.001581 41 1 0 -5.166325 -0.301504 -3.111709 42 1 0 -3.592505 2.113110 2.214443 43 1 0 3.089854 -1.315497 3.222833 44 1 0 -2.856123 4.391330 -1.191436 45 1 0 5.145762 -1.161702 2.202990 46 1 0 3.049082 0.078135 -1.331591 47 1 0 7.270704 -0.420651 1.215348 48 1 0 5.193850 0.815734 -2.340316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742492 4.676589 0.000000 4 O 4.605632 4.266512 6.290416 0.000000 5 N 5.066104 3.480148 6.087667 2.960160 0.000000 6 N 2.560480 5.323553 8.701115 3.096117 4.795663 7 N 5.960112 4.620082 6.403879 2.831143 1.352985 8 N 7.148100 4.672372 5.975280 4.776773 2.188824 9 N 9.352004 12.795356 15.734852 9.471109 11.019161 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124053 6.368027 2.390864 3.829409 12 C 3.657725 2.930780 6.372654 2.405410 1.448595 13 C 5.008640 2.370848 4.132818 2.418724 2.855213 14 C 3.924684 4.151239 6.406021 2.812120 5.018029 15 C 1.746906 4.154135 7.832248 3.017846 4.304753 16 C 5.227041 1.353843 3.587264 3.733066 3.357133 17 C 6.243272 3.614462 3.609800 2.744717 3.627654 18 C 2.535912 6.239146 9.955438 4.363792 5.636112 19 C 6.532821 2.334024 2.342933 4.863088 4.387363 20 C 7.389335 4.108553 2.353285 4.132158 4.599862 21 C 5.930194 3.536636 5.813618 4.191268 1.341759 22 C 1.716892 5.996591 10.135635 5.113767 5.849998 23 C 7.487782 3.589080 1.339356 4.989001 4.894734 24 C 3.983820 7.610661 11.107177 5.144342 6.580202 25 C 7.092860 5.155281 6.302001 4.038608 2.088036 26 C 4.711248 8.713736 12.414754 6.525734 7.759184 27 C 4.967389 8.004191 11.026750 4.823885 6.579834 28 C 6.084896 9.978929 13.511343 7.437220 8.760291 29 C 6.286412 9.363298 12.242407 5.992591 7.731078 30 C 6.763060 10.272264 13.434863 7.210088 8.749271 31 C 8.194839 11.664050 14.694801 8.436885 9.985323 32 H 2.779297 2.382572 6.067136 3.302695 4.078059 33 H 3.339788 3.899618 7.421168 2.561733 2.075121 34 H 3.325768 2.308594 6.396141 3.350246 2.059509 35 H 4.385400 4.993816 6.960782 2.518771 5.193366 36 H 4.793111 3.972470 5.478834 3.098246 5.152579 37 H 3.834857 4.670301 7.097217 3.840661 5.928394 38 H 5.210828 4.581347 6.362326 0.972311 2.492483 39 H 6.448013 4.490700 4.494591 2.324039 3.867819 40 H 6.939628 2.571279 2.606876 5.834842 5.072004 41 H 8.342144 5.191411 2.595903 4.751923 5.411340 42 H 5.804293 3.104386 5.821624 4.844621 2.128883 43 H 2.454333 6.803611 11.093137 6.153131 6.663972 44 H 8.041786 6.158678 6.756970 4.640955 3.128744 45 H 4.446545 8.707398 12.660958 7.039571 8.054153 46 H 4.890843 7.367165 10.095605 3.866971 5.864819 47 H 6.788564 10.847575 14.509558 8.485262 9.696745 48 H 7.106886 9.825586 12.351839 6.130620 7.992943 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609353 10.661733 12.728442 0.000000 10 C 3.196926 2.982335 4.422285 10.314607 0.000000 11 C 2.488813 4.473503 5.861849 10.037637 1.558840 12 C 3.531710 2.428257 3.602863 10.315839 1.548868 13 C 4.647678 3.362928 4.198846 11.763891 1.535951 14 C 3.030250 5.405433 6.924493 10.114493 2.552523 15 C 1.295840 4.929044 6.479993 8.866222 2.545058 16 C 5.505693 4.193441 4.365686 12.868786 2.575219 17 C 5.470966 3.662055 4.526289 12.153637 2.547002 18 C 1.378657 6.015544 7.783864 6.865633 4.403986 19 C 6.838583 5.090677 4.838876 14.168411 3.864706 20 C 6.810389 4.650254 4.984078 13.510881 3.841248 21 C 6.032723 2.199831 1.321740 12.260723 3.532139 22 C 2.313047 6.492870 7.965912 7.770599 4.786519 23 C 7.377649 5.257597 5.110434 14.436954 4.329314 24 C 2.455896 6.719587 8.645116 5.390219 5.504284 25 C 6.432636 1.322165 1.354816 11.766020 4.084398 26 C 3.735008 7.950719 9.791243 4.831917 6.808002 27 C 2.834480 6.439249 8.540991 4.834573 5.528385 28 C 4.871457 8.791623 10.712837 3.509025 7.897642 29 C 4.217421 7.446994 9.579263 3.511682 6.820492 30 C 5.066254 8.568596 10.617676 2.595390 7.904917 31 C 6.467857 9.696418 11.761339 1.159592 9.225348 32 H 3.327041 4.964200 5.975467 10.936030 2.141887 33 H 2.939748 2.716235 4.201009 9.323320 2.162233 34 H 3.962204 3.304017 3.918038 10.953507 2.197183 35 H 2.797710 5.326782 7.104465 9.325293 2.824359 36 H 4.063489 5.509536 6.830680 11.073344 2.769543 37 H 3.273779 6.411323 7.882646 10.187631 3.500153 38 H 3.758206 2.000490 4.091754 9.617087 1.934364 39 H 5.238240 3.568286 4.855028 11.447934 2.707789 40 H 7.574958 5.907485 5.355590 15.011354 4.726909 41 H 7.550669 5.241564 5.596653 13.919714 4.710246 42 H 6.354482 3.227528 2.150735 12.856332 3.920782 43 H 3.355149 7.339176 8.710655 7.736963 5.802737 44 H 7.158026 2.101002 2.148895 11.966991 4.924214 45 H 4.091409 8.409907 10.102265 5.634196 7.118828 46 H 2.460309 5.628535 7.797456 5.654458 4.721712 47 H 5.835834 9.771893 11.632911 3.488633 8.887485 48 H 4.849655 7.531558 9.719657 3.493040 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081921 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173294 3.085543 1.393360 3.860602 4.490287 17 C 3.557343 3.645109 1.394742 3.617754 4.905879 18 C 3.671235 4.389520 5.883452 4.290833 2.217207 19 C 4.450874 4.387570 2.448596 4.881521 5.828528 20 C 4.735338 4.804609 2.437983 4.682944 6.160971 21 C 4.826772 2.529445 3.452188 6.031666 5.404303 22 C 3.915531 4.533644 6.174226 4.771495 2.436466 23 C 5.073160 5.078436 2.793470 5.202543 6.524790 24 C 4.936655 5.495302 7.011513 5.345922 3.583926 25 C 5.612031 3.472841 4.080516 6.529462 6.168728 26 C 6.158895 6.674286 8.317523 6.586559 4.723122 27 C 5.213672 5.677200 6.993856 5.423880 4.118815 28 C 7.350135 7.783896 9.412275 7.668368 5.971499 29 C 6.574611 6.944615 8.260500 6.690990 5.503747 30 C 7.530688 7.903250 9.389224 7.715754 6.299608 31 C 8.911127 9.225581 10.690014 9.029049 7.717008 32 H 1.093918 2.827727 2.628510 2.152572 2.111246 33 H 2.842762 1.091800 3.461438 4.175104 2.618513 34 H 2.742821 1.089183 2.866762 4.223812 3.053034 35 H 2.164459 4.178689 3.549745 1.090386 2.748400 36 H 2.171207 4.246978 2.712802 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726892 38 H 3.222266 2.418975 2.721278 3.771361 3.750367 39 H 3.737013 3.885839 2.128282 3.605512 4.927420 40 H 5.167457 5.066103 3.424095 5.669163 6.472903 41 H 5.614114 5.714879 3.422368 5.378874 7.016226 42 H 4.981464 2.865656 3.744843 6.269349 5.554733 43 H 4.951057 5.404344 7.173263 5.815711 3.496370 44 H 6.468619 4.455866 4.879392 7.253563 7.021099 45 H 6.341204 6.895788 8.601041 6.865369 4.848991 46 H 4.563306 5.029617 6.129376 4.699290 3.712497 47 H 8.288476 8.711130 10.405277 8.628048 6.867637 48 H 7.039483 7.344172 8.494951 7.041068 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790905 0.000000 19 C 1.383653 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490667 4.159642 6.817199 4.214682 4.792383 22 C 6.646161 7.273229 1.367401 8.000507 8.541746 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890275 7.761992 1.475672 9.244403 9.134919 25 C 4.665131 4.190959 7.298587 5.279268 4.852615 26 C 9.114730 9.126651 2.510810 10.480565 10.494042 27 C 8.058031 7.516602 2.481969 9.365529 8.895336 28 C 10.301104 10.112690 3.780917 11.659906 11.493285 29 C 9.374978 8.680469 3.761655 10.664446 10.047848 30 C 10.420032 9.915782 4.270280 11.745831 11.293787 31 C 11.766768 11.134317 5.706053 13.077634 12.502003 32 H 2.754566 3.834590 4.311216 3.979139 4.803551 33 H 4.136551 4.474146 3.595206 5.461186 5.726725 34 H 2.925508 4.168572 4.665015 4.208037 5.167792 35 H 4.584865 3.832166 4.099934 5.608377 4.993955 36 H 3.407952 2.989421 5.353594 4.192850 3.844898 37 H 4.580527 4.618199 4.323663 5.546492 5.574684 38 H 4.000034 2.889816 4.899378 5.051114 4.203142 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151813 3.864815 8.640066 1.082384 3.408772 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387775 4.640434 7.064515 4.038758 5.153925 43 H 7.562221 8.310131 2.211255 8.906081 9.565528 44 H 5.550349 4.731339 8.028803 6.046962 5.284400 45 H 9.255529 9.529865 2.741096 10.621638 10.869814 46 H 7.277472 6.543051 2.667870 8.542950 7.913568 47 H 11.242523 11.149002 4.656681 12.608923 12.527321 48 H 9.698955 8.749943 4.629152 10.934664 10.085220 21 22 23 24 25 21 C 0.000000 22 C 6.866288 0.000000 23 C 4.793859 8.835341 0.000000 24 C 7.815517 2.539695 9.776175 0.000000 25 C 2.088440 7.703360 5.338587 7.996118 0.000000 26 C 8.937107 3.036212 11.083956 1.399895 9.193782 27 C 7.882874 3.763272 9.709798 1.399801 7.701666 28 C 9.963250 4.416395 12.180089 2.421224 10.007258 29 C 9.026212 4.946948 10.938715 2.420743 8.650949 30 C 10.005061 5.212045 12.116566 2.794831 9.762583 31 C 11.234740 6.624041 13.387487 4.230629 10.839766 32 H 4.831026 4.224208 4.836028 5.693069 5.969544 33 H 3.243688 3.828588 6.113500 4.583695 3.882219 34 H 2.647353 4.487314 5.156677 5.919486 4.135010 35 H 6.336112 4.873693 5.751256 4.903355 6.507538 36 H 6.022396 5.793518 4.350097 6.404960 6.493064 37 H 6.910326 4.663014 5.961822 5.391762 7.550938 38 H 3.710514 5.646005 5.099905 5.567297 3.194699 39 H 4.616754 7.252119 3.371122 7.379538 4.215840 40 H 4.696460 8.505536 2.160668 9.964098 6.000962 41 H 5.604551 9.412636 2.142998 9.806291 5.337812 42 H 1.080399 6.908982 4.871800 8.183097 3.147899 43 H 7.603184 1.079780 9.804552 2.944166 8.505572 44 H 3.132249 8.544245 5.901732 8.590544 1.080246 45 H 9.154281 2.749586 11.339718 2.161278 9.635722 46 H 7.196541 4.020900 8.792439 2.144873 6.898418 47 H 10.862823 5.081889 13.177284 3.404603 10.968174 48 H 9.294935 5.885242 11.078809 3.404178 8.681407 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807299 6.140262 8.074901 7.518571 8.387756 33 H 5.724535 4.787472 6.794034 6.022765 6.923378 34 H 6.984807 6.322470 8.189296 7.630336 8.475157 35 H 6.201060 4.735799 7.148500 5.915645 7.027955 36 H 7.666700 6.401571 8.731061 7.638403 8.720945 37 H 6.497549 5.640456 7.608562 6.886926 7.780732 38 H 6.924835 5.149705 7.760993 6.221499 7.457411 39 H 8.772280 6.956589 9.650658 8.027899 9.321821 40 H 11.142441 10.192730 12.370519 11.518846 12.544981 41 H 11.187980 9.439868 12.114742 10.514001 11.810260 42 H 9.236928 8.417034 10.346117 9.618842 10.521049 43 H 2.934374 4.300241 4.263921 5.301911 5.288478 44 H 9.791118 8.146108 10.496886 8.975673 10.125525 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236368 3.322806 0.000000 34 H 9.838722 2.599355 1.779409 0.000000 35 H 8.276780 3.058763 4.259725 4.719456 0.000000 36 H 10.007169 2.497069 4.737580 4.538244 1.776550 37 H 9.099195 2.478858 4.892904 4.857136 1.774753 38 H 8.622262 4.034567 2.556322 3.475377 3.465766 39 H 10.471539 4.284502 4.507679 4.623024 3.500536 40 H 13.903434 4.514612 6.141099 4.682138 6.489118 41 H 12.955073 5.776745 6.575486 6.169379 5.545284 42 H 11.799505 4.751289 3.639654 2.544301 6.733438 43 H 6.629438 5.160917 4.660305 5.261502 5.932036 44 H 11.106905 6.907156 4.771398 5.186526 7.116387 45 H 4.584848 6.835916 5.985246 7.040310 6.638600 46 H 4.601286 5.572673 4.241950 5.787943 3.924605 47 H 2.673354 8.952498 7.710916 9.048732 8.151727 48 H 2.675252 8.047999 6.473084 8.134710 6.157059 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968871 4.807084 0.000000 39 H 3.112109 4.660631 2.414694 0.000000 40 H 5.009915 6.209491 6.026392 4.947787 0.000000 41 H 4.499213 6.267739 4.753814 2.497872 4.296041 42 H 6.248823 7.041074 4.525613 5.267649 4.288042 43 H 6.833543 5.631236 6.633619 8.310235 9.343357 44 H 7.179918 8.307796 3.719955 4.594427 6.798880 45 H 7.953380 6.666538 7.480566 9.285831 11.195877 46 H 5.599753 5.074387 4.191374 5.927650 9.422299 47 H 9.703199 8.499257 8.807791 10.712414 13.282487 48 H 7.902949 7.329380 6.275555 7.992201 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.056003 0.000000 43 H 10.455577 7.578001 0.000000 44 H 5.571999 4.163239 9.349240 0.000000 45 H 11.632932 9.331765 2.300107 10.314478 0.000000 46 H 8.414621 7.799112 4.763050 7.314010 4.292612 47 H 13.168800 11.199439 4.723373 11.467362 2.457635 48 H 10.448756 9.981435 6.318036 8.882954 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530005382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108262993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000004 0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2389 903. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000140 -0.000001826 -0.000000998 2 9 0.000000144 -0.000001251 -0.000000401 3 9 -0.000000321 0.000000881 -0.000000379 4 8 -0.000000296 0.000000806 0.000000093 5 7 -0.000000293 -0.000000543 0.000001629 6 7 -0.000000340 -0.000000303 -0.000000619 7 7 -0.000000064 0.000000349 0.000002261 8 7 -0.000000001 -0.000000393 0.000002442 9 7 -0.000000153 0.000001052 0.000000381 10 6 0.000000088 0.000000221 0.000000135 11 6 0.000000202 -0.000000277 -0.000000776 12 6 0.000000064 -0.000000722 0.000000531 13 6 -0.000000148 0.000000122 0.000000180 14 6 -0.000000067 0.000000685 -0.000001501 15 6 0.000000139 -0.000000415 -0.000001314 16 6 0.000000306 -0.000000261 -0.000000643 17 6 -0.000000119 0.000001189 -0.000000040 18 6 0.000000269 -0.000000689 -0.000000604 19 6 -0.000000354 -0.000000186 -0.000000618 20 6 -0.000000044 0.000001390 -0.000000113 21 6 0.000000401 -0.000001099 0.000001912 22 6 0.000000014 -0.000001546 -0.000000899 23 6 0.000000322 0.000000623 0.000000240 24 6 -0.000000082 -0.000000358 -0.000000554 25 6 0.000000016 0.000000402 0.000002349 26 6 0.000000029 -0.000000790 -0.000000612 27 6 -0.000000044 0.000000471 -0.000000048 28 6 0.000000111 -0.000000353 -0.000000596 29 6 0.000000021 0.000000917 0.000000129 30 6 -0.000000070 0.000000316 0.000000095 31 6 0.000000104 0.000000920 0.000000193 32 1 0.000000003 -0.000000746 -0.000001190 33 1 -0.000000022 -0.000000694 0.000000827 34 1 0.000000104 -0.000001309 0.000000334 35 1 -0.000000079 0.000001054 -0.000001375 36 1 -0.000000087 0.000000867 -0.000001685 37 1 -0.000000005 0.000000313 -0.000002292 38 1 0.000000132 0.000000918 0.000000901 39 1 -0.000000063 0.000001712 0.000000205 40 1 0.000000134 -0.000000716 -0.000000476 41 1 -0.000000137 0.000002058 0.000000067 42 1 0.000000016 -0.000001550 0.000001598 43 1 0.000000138 -0.000002189 -0.000000894 44 1 -0.000000086 0.000000821 0.000003122 45 1 0.000000123 -0.000001459 -0.000000888 46 1 -0.000000068 0.000000875 -0.000000025 47 1 0.000000026 -0.000000817 -0.000000495 48 1 -0.000000105 0.000001527 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000000870 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 0.000000081 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 62 DE= 3.05D-11 DEPred=-3.73D-11 R=-8.17D-01 Trust test=-8.17D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00177 0.00304 0.00309 0.00493 0.00593 Eigenvalues --- 0.00832 0.01065 0.01260 0.01495 0.01556 Eigenvalues --- 0.01811 0.01854 0.02000 0.02096 0.02106 Eigenvalues --- 0.02152 0.02164 0.02183 0.02203 0.02210 Eigenvalues --- 0.02214 0.02224 0.02241 0.02255 0.02273 Eigenvalues --- 0.02277 0.02287 0.02296 0.02353 0.02508 Eigenvalues --- 0.02525 0.02734 0.02912 0.03043 0.03866 Eigenvalues --- 0.04897 0.05112 0.05159 0.05553 0.05632 Eigenvalues --- 0.05698 0.05808 0.06331 0.06396 0.06895 Eigenvalues --- 0.08133 0.08200 0.08284 0.09374 0.12494 Eigenvalues --- 0.14211 0.14819 0.15525 0.15949 0.15973 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16010 Eigenvalues --- 0.16026 0.16088 0.16115 0.16337 0.17126 Eigenvalues --- 0.17759 0.19306 0.20348 0.21913 0.22244 Eigenvalues --- 0.22775 0.22931 0.23345 0.23952 0.24137 Eigenvalues --- 0.24394 0.24708 0.24776 0.24962 0.25119 Eigenvalues --- 0.25227 0.25673 0.25925 0.26900 0.27480 Eigenvalues --- 0.28760 0.29615 0.29723 0.31197 0.31529 Eigenvalues --- 0.32123 0.32618 0.33319 0.34176 0.34517 Eigenvalues --- 0.34570 0.34696 0.34854 0.34913 0.35108 Eigenvalues --- 0.35473 0.35498 0.35505 0.35634 0.35652 Eigenvalues --- 0.35752 0.35794 0.35999 0.36076 0.36335 Eigenvalues --- 0.36849 0.40204 0.40827 0.42060 0.42500 Eigenvalues --- 0.43140 0.43563 0.44871 0.45938 0.46471 Eigenvalues --- 0.46777 0.47045 0.47285 0.47759 0.47887 Eigenvalues --- 0.48124 0.48965 0.49965 0.50706 0.52208 Eigenvalues --- 0.52824 0.53561 0.54825 0.56609 0.61212 Eigenvalues --- 0.63510 0.65320 1.27869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.91347985D-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= 1.76829313D-03 Quartic linear search produced a step of -0.74468. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 -0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 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0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 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0.01153 D10 -1.03265 -0.00000 -0.00002 0.00000 -0.00002 -1.03267 D11 1.05085 -0.00000 -0.00002 0.00000 -0.00001 1.05083 D12 3.11660 -0.00000 -0.00002 0.00000 -0.00001 3.11659 D13 1.96420 -0.00000 -0.00002 0.00001 -0.00001 1.96419 D14 -2.23549 -0.00000 -0.00002 0.00001 -0.00001 -2.23550 D15 -0.16973 -0.00000 -0.00002 0.00001 -0.00001 -0.16975 D16 -0.01784 0.00000 -0.00000 0.00000 0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 -0.00000 -0.00000 3.12836 D18 -3.02674 0.00000 0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 -0.00000 0.00000 -0.00000 -0.00000 0.11944 D20 -0.00581 -0.00000 -0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D22 0.00111 -0.00000 -0.00000 0.00000 0.00000 0.00111 D23 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D26 0.01542 -0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 -0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D29 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D30 -0.90486 -0.00000 -0.00001 0.00000 -0.00001 -0.90486 D31 1.26216 -0.00000 -0.00001 0.00000 -0.00001 1.26215 D32 -2.97464 0.00000 -0.00001 0.00000 -0.00001 -2.97464 D33 -2.97528 -0.00000 -0.00001 0.00000 -0.00001 -2.97529 D34 -0.80827 -0.00000 -0.00001 0.00000 -0.00001 -0.80827 D35 1.23813 -0.00000 -0.00001 0.00000 -0.00001 1.23812 D36 1.19095 -0.00000 -0.00001 0.00000 -0.00001 1.19094 D37 -2.92522 -0.00000 -0.00001 0.00000 -0.00001 -2.92523 D38 -0.87883 -0.00000 -0.00001 0.00000 -0.00001 -0.87884 D39 1.23648 -0.00000 -0.00001 -0.00000 -0.00001 1.23647 D40 -0.84735 -0.00000 -0.00001 -0.00000 -0.00001 -0.84736 D41 -2.95358 -0.00000 -0.00001 -0.00000 -0.00001 -2.95359 D42 -2.99250 0.00000 -0.00001 -0.00000 -0.00001 -2.99251 D43 1.20686 0.00000 -0.00001 -0.00000 -0.00001 1.20685 D44 -0.89938 0.00000 -0.00001 -0.00000 -0.00001 -0.89939 D45 -0.88365 -0.00000 -0.00001 -0.00000 -0.00001 -0.88366 D46 -2.96747 -0.00000 -0.00001 -0.00000 -0.00001 -2.96748 D47 1.20948 -0.00000 -0.00001 -0.00000 -0.00001 1.20947 D48 -3.05923 -0.00000 -0.00001 0.00000 -0.00001 -3.05924 D49 0.07892 -0.00000 -0.00002 -0.00000 -0.00002 0.07890 D50 1.16216 -0.00000 -0.00001 0.00000 -0.00001 1.16215 D51 -1.98287 -0.00000 -0.00002 -0.00000 -0.00002 -1.98289 D52 -0.95618 -0.00000 -0.00001 0.00000 -0.00001 -0.95619 D53 2.18197 -0.00000 -0.00002 -0.00000 -0.00002 2.18195 D54 1.11775 0.00000 0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 -0.00000 0.00000 -0.00000 -0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 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0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00001 -3.12285 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93291 -0.00000 -0.00002 -0.00003 -0.00005 -2.93295 D90 0.21052 -0.00000 -0.00002 -0.00003 -0.00005 0.21047 D91 0.22427 -0.00000 -0.00002 -0.00003 -0.00005 0.22422 D92 -2.91549 -0.00000 -0.00002 -0.00003 -0.00005 -2.91554 D93 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D94 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 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 0.000034 0.000004 NO Predicted change in Energy=-2.312858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717604 2.594857 2 9 0 -3.548883 -0.960062 1.777144 3 9 0 -6.994220 -0.946765 -1.385127 4 8 0 -0.814733 0.224333 -1.276505 5 7 0 -2.100897 2.015147 0.698662 6 7 0 1.550644 -1.061467 0.252426 7 7 0 -1.835320 2.723429 -0.423111 8 7 0 -3.641109 3.568936 0.632074 9 7 0 8.615210 1.016013 -1.665441 10 6 0 -1.510280 -0.227867 -0.142810 11 6 0 -0.881166 -1.590434 0.278628 12 6 0 -1.349929 0.812072 0.993766 13 6 0 -2.997594 -0.431977 -0.467433 14 6 0 -0.814172 -2.562915 -0.903305 15 6 0 0.483996 -1.421572 0.894132 16 6 0 -3.942758 -0.784151 0.493863 17 6 0 -3.470355 -0.264274 -1.768847 18 6 0 2.651109 -0.991327 1.079923 19 6 0 -5.287148 -0.962661 0.219550 20 6 0 -4.810684 -0.433992 -2.097299 21 6 0 -3.184562 2.525709 1.303072 22 6 0 2.406352 -1.310049 2.386941 23 6 0 -5.698079 -0.780106 -1.091665 24 6 0 3.944754 -0.575514 0.504433 25 6 0 -2.785569 3.642718 -0.415846 26 6 0 5.143227 -0.716479 1.214010 27 6 0 3.977285 -0.024134 -0.781788 28 6 0 6.345928 -0.306975 0.661214 29 6 0 5.175270 0.386779 -1.344842 30 6 0 6.365641 0.248587 -0.623066 31 6 0 7.609870 0.672956 -1.200408 32 1 0 -1.538169 -2.008883 1.046680 33 1 0 -0.293301 1.071680 1.084137 34 1 0 -1.708874 0.423942 1.946045 35 1 0 -0.148191 -2.172044 -1.673131 36 1 0 -1.807149 -2.710097 -1.334769 37 1 0 -0.434975 -3.531404 -0.568757 38 1 0 -0.996052 1.174851 -1.371518 39 1 0 -2.754133 -0.000345 -2.537217 40 1 0 -5.985245 -1.232241 1.001561 41 1 0 -5.166323 -0.301458 -3.111708 42 1 0 -3.592549 2.113093 2.214421 43 1 0 3.089857 -1.315501 3.222833 44 1 0 -2.856076 4.391356 -1.191411 45 1 0 5.145757 -1.161606 2.203025 46 1 0 3.049092 0.078046 -1.331630 47 1 0 7.270695 -0.420565 1.215373 48 1 0 5.193858 0.815637 -2.340364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066103 3.480180 6.087669 2.960155 0.000000 6 N 2.560480 5.323553 8.701117 3.096113 4.795667 7 N 5.960098 4.620122 6.403909 2.831141 1.352985 8 N 7.148107 4.672421 5.975284 4.776762 2.188824 9 N 9.352007 12.795367 15.734846 9.471107 11.019174 10 C 3.850972 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124041 6.368031 2.390863 3.829410 12 C 3.657724 2.930791 6.372649 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418724 2.855216 14 C 3.924686 4.151214 6.406019 2.812121 5.018028 15 C 1.746906 4.154132 7.832253 3.017841 4.304755 16 C 5.227044 1.353844 3.587265 3.733066 3.357151 17 C 6.243278 3.614463 3.609800 2.744716 3.627640 18 C 2.535912 6.239150 9.955442 4.363788 5.636116 19 C 6.532827 2.334025 2.342933 4.863088 4.387378 20 C 7.389343 4.108552 2.353285 4.132157 4.599851 21 C 5.930206 3.536676 5.813604 4.191258 1.341758 22 C 1.716892 5.996596 10.135642 5.113761 5.850000 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610668 11.107179 5.144338 6.580208 25 C 7.092853 5.155331 6.302032 4.038600 2.088036 26 C 4.711249 8.713738 12.414756 6.525724 7.759168 27 C 4.967391 8.004205 11.026749 4.823890 6.579870 28 C 6.084897 9.978933 13.511343 7.437211 8.760280 29 C 6.286415 9.363313 12.242404 5.992595 7.731112 30 C 6.763062 10.272274 13.434861 7.210086 8.749283 31 C 8.194842 11.664061 14.694797 8.436882 9.985336 32 H 2.779296 2.382556 6.067147 3.302696 4.078063 33 H 3.339773 3.899622 7.421166 2.561741 2.075120 34 H 3.325783 2.308599 6.396126 3.350247 2.059509 35 H 4.385404 4.993796 6.960773 2.518771 5.193363 36 H 4.793112 3.972437 5.478830 3.098251 5.152578 37 H 3.834860 4.670275 7.097218 3.840661 5.928395 38 H 5.210808 4.581361 6.362346 0.972311 2.492474 39 H 6.448018 4.490700 4.494591 2.324037 3.867795 40 H 6.939633 2.571278 2.606877 5.834842 5.072024 41 H 8.342152 5.191410 2.595902 4.751922 5.411322 42 H 5.804319 3.104416 5.821584 4.844609 2.128884 43 H 2.454331 6.803618 11.093145 6.153125 6.663976 44 H 8.041775 6.158731 6.757018 4.640949 3.128744 45 H 4.446545 8.707396 12.660965 7.039559 8.054120 46 H 4.890846 7.367184 10.095603 3.866986 5.864881 47 H 6.788564 10.847576 14.509558 8.485251 9.696721 48 H 7.106888 9.825604 12.351833 6.130628 7.992994 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661718 12.728447 0.000000 10 C 3.196929 2.982342 4.422283 10.314611 0.000000 11 C 2.488813 4.473506 5.861852 10.037636 1.558840 12 C 3.531722 2.428256 3.602863 10.315861 1.548867 13 C 4.647680 3.362950 4.198849 11.763891 1.535951 14 C 3.030250 5.405437 6.924490 10.114486 2.552522 15 C 1.295839 4.929035 6.479996 8.866221 2.545058 16 C 5.505693 4.193477 4.365715 12.868790 2.575219 17 C 5.470968 3.662064 4.526266 12.153630 2.547002 18 C 1.378657 6.015527 7.783867 6.865634 4.403988 19 C 6.838584 5.090716 4.838905 14.168412 3.864707 20 C 6.810391 4.650270 4.984057 13.510872 3.841248 21 C 6.032733 2.199831 1.321740 12.260745 3.532135 22 C 2.313046 6.492851 7.965917 7.770603 4.786519 23 C 7.377651 5.257626 5.110438 14.436950 4.329314 24 C 2.455896 6.719570 8.645119 5.390220 5.504287 25 C 6.432627 1.322165 1.354816 11.766004 4.084402 26 C 3.735012 7.950676 9.791220 4.831918 6.807999 27 C 2.834475 6.439264 8.541023 4.834573 5.528396 28 C 4.871460 8.791583 10.712817 3.509026 7.897640 29 C 4.217416 7.447005 9.579293 3.511681 6.820502 30 C 5.066253 8.568581 10.617680 2.595391 7.904921 31 C 6.467857 9.696403 11.761344 1.159592 9.225352 32 H 3.327041 4.964208 5.975477 10.936028 2.141888 33 H 2.939760 2.716227 4.201008 9.323350 2.162234 34 H 3.962226 3.304016 3.918040 10.953543 2.197182 35 H 2.797712 5.326782 7.104456 9.325287 2.824357 36 H 4.063489 5.509548 6.830677 11.073338 2.769543 37 H 3.273776 6.411326 7.882647 10.187618 3.500153 38 H 3.758187 2.000485 4.091742 9.617068 1.934365 39 H 5.238243 3.568278 4.854988 11.447924 2.707789 40 H 7.574958 5.907528 5.355632 15.011357 4.726909 41 H 7.550672 5.241572 5.596618 13.919701 4.710246 42 H 6.354501 3.227528 2.150735 12.856372 3.920774 43 H 3.355149 7.339157 8.710663 7.736971 5.802737 44 H 7.158011 2.101002 2.148894 11.966957 4.924220 45 H 4.091418 8.409846 10.102224 5.634196 7.118822 46 H 2.460298 5.628582 7.797515 5.654458 4.721731 47 H 5.835838 9.771838 11.632876 3.488635 8.887480 48 H 4.849648 7.531591 9.719706 3.493040 7.131872 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557352 3.645100 1.394742 3.617764 4.905884 18 C 3.671236 4.389531 5.883455 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735346 4.804601 2.437983 4.682952 6.160976 21 C 4.826774 2.529446 3.452181 6.031661 5.404311 22 C 3.915530 4.533650 6.174229 4.771496 2.436466 23 C 5.073163 5.078431 2.793470 5.202541 6.524793 24 C 4.936655 5.495318 7.011514 5.345921 3.583926 25 C 5.612034 3.472841 4.080534 6.529464 6.168723 26 C 6.158900 6.674283 8.317522 6.586574 4.723125 27 C 5.213667 5.677239 6.993861 5.423858 4.118812 28 C 7.350138 7.783899 9.412273 7.668378 5.971501 29 C 6.574606 6.944652 8.260504 6.690969 5.503744 30 C 7.530688 7.903270 9.389226 7.715750 6.299608 31 C 8.911126 9.225603 10.690015 9.029043 7.717008 32 H 1.093918 2.827724 2.628515 2.152571 2.111246 33 H 2.842759 1.091800 3.461438 4.175106 2.618510 34 H 2.742825 1.089183 2.866753 4.223813 3.053051 35 H 2.164460 4.178691 3.549737 1.090386 2.748402 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222263 2.418968 2.721293 3.771365 3.750350 39 H 3.737027 3.885827 2.128282 3.605534 4.927426 40 H 5.167452 5.066105 3.424094 5.669145 6.472903 41 H 5.614125 5.714868 3.422368 5.378888 7.016232 42 H 4.981466 2.865658 3.744822 6.269341 5.554749 43 H 4.951056 5.404351 7.173266 5.815711 3.496370 44 H 6.468623 4.455867 4.879417 7.253568 7.021090 45 H 6.341214 6.895771 8.601039 6.865399 4.848999 46 H 4.563297 5.029677 6.129386 4.699249 3.712490 47 H 8.288481 8.711123 10.405274 8.628067 6.867640 48 H 7.039475 7.344221 8.494957 7.041035 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790908 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490681 4.159612 6.817213 4.214690 4.792351 22 C 6.646165 7.273232 1.367401 8.000513 8.541751 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890278 7.761992 1.475672 9.244407 9.134919 25 C 4.665172 4.190958 7.298574 5.279313 4.852622 26 C 9.114731 9.126649 2.510811 10.480567 10.494042 27 C 8.058039 7.516601 2.481969 9.365534 8.895333 28 C 10.301105 10.112687 3.780918 11.659908 11.493282 29 C 9.374985 8.680466 3.761655 10.664450 10.047843 30 C 10.420036 9.915778 4.270281 11.745833 11.293782 31 C 11.766772 11.134312 5.706054 13.077637 12.501996 32 H 2.754564 3.834605 4.311216 3.979141 4.803566 33 H 4.136553 4.474144 3.595214 5.461187 5.726721 34 H 2.925501 4.168558 4.665041 4.208027 5.167776 35 H 4.584849 3.832169 4.099937 5.608361 4.993954 36 H 3.407930 2.989436 5.353595 4.192831 3.844910 37 H 4.580513 4.618213 4.323662 5.546480 5.574696 38 H 4.000051 2.889831 4.899355 5.051134 4.203160 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387770 4.640391 7.064544 4.038742 5.153875 43 H 7.562227 8.310134 2.211256 8.906088 9.565533 44 H 5.550396 4.731348 8.028781 6.047017 5.284421 45 H 9.255528 9.529867 2.741098 10.621641 10.869818 46 H 7.277483 6.543052 2.667870 8.542957 7.913565 47 H 11.242521 11.148998 4.656682 12.608923 12.527318 48 H 9.698964 8.749939 4.629152 10.934669 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793845 8.835346 0.000000 24 C 7.815533 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338616 7.996102 0.000000 26 C 8.937101 3.036211 11.083957 1.399896 9.193739 27 C 7.882918 3.763276 9.709798 1.399801 7.701683 28 C 9.963249 4.416395 12.180088 2.421225 10.007217 29 C 9.026254 4.946952 10.938713 2.420743 8.650962 30 C 10.005082 5.212048 12.116564 2.794832 9.762567 31 C 11.234761 6.624045 13.387484 4.230630 10.839750 32 H 4.831032 4.224206 4.836038 5.693069 5.969555 33 H 3.243690 3.828584 6.113498 4.583712 3.882215 34 H 2.647356 4.487338 5.156663 5.919516 4.135012 35 H 6.336104 4.873696 5.751247 4.903356 6.507533 36 H 6.022386 5.793518 4.350092 6.404959 6.493072 37 H 6.910325 4.663015 5.961823 5.391758 7.550941 38 H 3.710502 5.645980 5.099925 5.567274 3.194691 39 H 4.616713 7.252121 3.371122 7.379536 4.215818 40 H 4.696480 8.505541 2.160668 9.964101 6.001016 41 H 5.604510 9.412640 2.142998 9.806289 5.337807 42 H 1.080399 6.909014 4.871762 8.183129 3.147900 43 H 7.603204 1.079780 9.804558 2.944169 8.505560 44 H 3.132249 8.544224 5.901775 8.590516 1.080246 45 H 9.154257 2.749581 11.339722 2.161279 9.635660 46 H 7.196607 4.020906 8.792440 2.144872 6.898465 47 H 10.862809 5.081887 13.177283 3.404603 10.968117 48 H 9.294993 5.885247 11.078806 3.404179 8.681441 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807302 6.140257 8.074903 7.518567 8.387755 33 H 5.724527 4.787524 6.794035 6.022815 6.923404 34 H 6.984821 6.322519 8.189314 7.630384 8.475191 35 H 6.201078 4.735775 7.148513 5.915623 7.027952 36 H 7.666715 6.401552 8.731072 7.638385 8.720942 37 H 6.497569 5.640422 7.608575 6.886895 7.780723 38 H 6.924799 5.149702 7.760959 6.221494 7.457390 39 H 8.772278 6.956586 9.650653 8.027893 9.321814 40 H 11.142443 10.192736 12.370521 11.518851 12.544985 41 H 11.187980 9.439862 12.114739 10.513992 11.810253 42 H 9.236941 8.417089 10.346135 9.618896 10.521086 43 H 2.934370 4.300250 4.263921 5.301921 5.288485 44 H 9.791061 8.146113 10.496829 8.975673 10.125493 45 H 1.084572 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236397 3.322795 0.000000 34 H 9.838758 2.599353 1.779409 0.000000 35 H 8.276775 3.058763 4.259733 4.719460 0.000000 36 H 10.007165 2.497068 4.737581 4.538237 1.776550 37 H 9.099184 2.478859 4.892903 4.857139 1.774753 38 H 8.622243 4.034567 2.556315 3.475371 3.465767 39 H 10.471531 4.284520 4.507675 4.623010 3.500550 40 H 13.903438 4.514609 6.141099 4.682130 6.489099 41 H 12.955062 5.776763 6.575482 6.169361 5.545289 42 H 11.799544 4.751293 3.639660 2.544305 6.733428 43 H 6.629445 5.160915 4.660301 5.261527 5.932039 44 H 11.106872 6.907169 4.771392 5.186528 7.116383 45 H 4.584847 6.835926 5.985217 7.040310 6.638634 46 H 4.601286 5.572664 4.242030 5.788007 3.924557 47 H 2.673355 8.952502 7.710904 9.048742 8.151749 48 H 2.675252 8.047991 6.473150 8.134767 6.157022 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807085 0.000000 39 H 3.112140 4.660655 2.414703 0.000000 40 H 5.009889 6.209472 6.026412 4.947787 0.000000 41 H 4.499233 6.267759 4.753830 2.497872 4.296042 42 H 6.248805 7.041072 4.525600 5.267601 4.288039 43 H 6.833542 5.631236 6.633594 8.310236 9.343364 44 H 7.179932 8.307800 3.719951 4.594412 6.798945 45 H 7.953409 6.666580 7.480522 9.285833 11.195879 46 H 5.599716 5.074329 4.191391 5.927648 9.422307 47 H 9.703217 8.499281 8.807750 10.712409 13.282487 48 H 7.902918 7.329332 6.275562 7.992193 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055944 0.000000 43 H 10.455582 7.578040 0.000000 44 H 5.572008 4.163240 9.349218 0.000000 45 H 11.632937 9.331761 2.300091 10.314403 0.000000 46 H 8.414614 7.799185 4.763063 7.314049 4.292613 47 H 13.168797 11.199446 4.723369 11.467287 2.457633 48 H 10.448742 9.981503 6.318048 8.882978 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521512000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099770062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1296 818. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000111 -0.000001786 -0.000001160 2 9 0.000000083 -0.000001230 -0.000000486 3 9 -0.000000050 0.000000885 -0.000000277 4 8 -0.000000043 0.000000853 0.000000239 5 7 0.000000020 -0.000000500 0.000001511 6 7 0.000000013 -0.000000192 -0.000000716 7 7 -0.000000008 0.000000220 0.000002046 8 7 -0.000000008 -0.000000425 0.000002594 9 7 0.000000017 0.000001133 0.000000347 10 6 0.000000023 0.000000068 0.000000013 11 6 -0.000000015 -0.000000243 -0.000000866 12 6 0.000000055 -0.000000615 0.000000702 13 6 -0.000000058 0.000000328 -0.000000117 14 6 -0.000000007 0.000000539 -0.000001624 15 6 -0.000000024 -0.000000630 -0.000000878 16 6 -0.000000010 -0.000000286 -0.000000309 17 6 -0.000000032 0.000001080 0.000000053 18 6 0.000000042 -0.000000792 -0.000000704 19 6 0.000000105 -0.000000190 -0.000000310 20 6 -0.000000067 0.000001388 -0.000000039 21 6 0.000000113 -0.000000953 0.000001882 22 6 0.000000076 -0.000001497 -0.000000836 23 6 -0.000000098 0.000000680 -0.000000203 24 6 -0.000000009 -0.000000314 -0.000000488 25 6 -0.000000065 0.000000292 0.000002560 26 6 0.000000159 -0.000000857 -0.000000586 27 6 0.000000000 0.000000622 -0.000000200 28 6 0.000000099 -0.000000385 -0.000000490 29 6 0.000000009 0.000000893 0.000000172 30 6 0.000000046 0.000000430 -0.000000077 31 6 -0.000000345 0.000000722 0.000000345 32 1 0.000000038 -0.000000676 -0.000001267 33 1 -0.000000014 -0.000000704 0.000000817 34 1 0.000000100 -0.000001346 0.000000361 35 1 -0.000000063 0.000001098 -0.000001375 36 1 -0.000000039 0.000000875 -0.000001660 37 1 -0.000000023 0.000000358 -0.000002259 38 1 -0.000000100 0.000000892 0.000000796 39 1 -0.000000073 0.000001687 0.000000196 40 1 0.000000032 -0.000000701 -0.000000512 41 1 -0.000000140 0.000002044 0.000000052 42 1 0.000000080 -0.000001497 0.000001612 43 1 0.000000154 -0.000002142 -0.000000929 44 1 -0.000000040 0.000000776 0.000003098 45 1 0.000000091 -0.000001514 -0.000000938 46 1 -0.000000043 0.000000891 0.000000017 47 1 0.000000020 -0.000000843 -0.000000535 48 1 -0.000000114 0.000001563 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000045 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 63 DE= -1.41D-11 DEPred=-2.31D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00149 0.00310 0.00342 0.00444 0.00596 Eigenvalues --- 0.00820 0.01063 0.01269 0.01494 0.01555 Eigenvalues --- 0.01813 0.01856 0.02001 0.02097 0.02106 Eigenvalues --- 0.02152 0.02164 0.02182 0.02203 0.02210 Eigenvalues --- 0.02214 0.02225 0.02240 0.02258 0.02273 Eigenvalues --- 0.02277 0.02288 0.02293 0.02351 0.02507 Eigenvalues --- 0.02524 0.02718 0.02913 0.03061 0.03864 Eigenvalues --- 0.04904 0.05109 0.05181 0.05550 0.05632 Eigenvalues --- 0.05699 0.05832 0.06394 0.06409 0.06843 Eigenvalues --- 0.08137 0.08209 0.08287 0.09383 0.12496 Eigenvalues --- 0.14398 0.14942 0.15511 0.15962 0.15977 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16026 0.16102 0.16116 0.16347 0.17118 Eigenvalues --- 0.17730 0.19350 0.20522 0.21961 0.22274 Eigenvalues --- 0.22780 0.23049 0.23342 0.24005 0.24142 Eigenvalues --- 0.24382 0.24724 0.24774 0.24969 0.25133 Eigenvalues --- 0.25231 0.25673 0.25926 0.26892 0.27498 Eigenvalues --- 0.28896 0.29552 0.29750 0.31297 0.31508 Eigenvalues --- 0.32156 0.32734 0.33351 0.34167 0.34517 Eigenvalues --- 0.34568 0.34689 0.34857 0.34923 0.35109 Eigenvalues --- 0.35480 0.35502 0.35511 0.35639 0.35655 Eigenvalues --- 0.35757 0.35793 0.36002 0.36084 0.36337 Eigenvalues --- 0.36882 0.40114 0.40821 0.42046 0.42504 Eigenvalues --- 0.43194 0.43627 0.44925 0.45992 0.46533 Eigenvalues --- 0.46793 0.47033 0.47367 0.47762 0.47895 Eigenvalues --- 0.48129 0.49015 0.50026 0.50572 0.52261 Eigenvalues --- 0.52810 0.53562 0.54800 0.56562 0.61220 Eigenvalues --- 0.63514 0.65207 1.27940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.65536403D-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: 0.36497 0.63503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 0.00000 -0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 A41 2.15906 0.00000 -0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 -0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 0.00000 1.92904 A55 2.14081 0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 0.00000 -0.00000 2.12910 A63 2.12288 0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 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D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.394802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717580 2.594868 2 9 0 -3.548885 -0.960062 1.777143 3 9 0 -6.994213 -0.946778 -1.385138 4 8 0 -0.814730 0.224337 -1.276499 5 7 0 -2.100906 2.015150 0.698662 6 7 0 1.550646 -1.061463 0.252431 7 7 0 -1.835324 2.723434 -0.423108 8 7 0 -3.641130 3.568928 0.632060 9 7 0 8.615216 1.015993 -1.665451 10 6 0 -1.510279 -0.227862 -0.142805 11 6 0 -0.881164 -1.590427 0.278638 12 6 0 -1.349935 0.812079 0.993770 13 6 0 -2.997592 -0.431977 -0.467433 14 6 0 -0.814170 -2.562913 -0.903291 15 6 0 0.483998 -1.421562 0.894141 16 6 0 -3.942757 -0.784153 0.493861 17 6 0 -3.470350 -0.264276 -1.768848 18 6 0 2.651112 -0.991318 1.079926 19 6 0 -5.287146 -0.962668 0.219544 20 6 0 -4.810677 -0.433998 -2.097304 21 6 0 -3.184581 2.525704 1.303062 22 6 0 2.406356 -1.310028 2.386947 23 6 0 -5.698074 -0.780115 -1.091672 24 6 0 3.944758 -0.575511 0.504433 25 6 0 -2.785582 3.642716 -0.415853 26 6 0 5.143236 -0.716519 1.213992 27 6 0 3.977283 -0.024096 -0.781773 28 6 0 6.345938 -0.307021 0.661193 29 6 0 5.175268 0.386812 -1.344830 30 6 0 6.365645 0.248578 -0.623070 31 6 0 7.609875 0.672941 -1.200415 32 1 0 -1.538167 -2.008874 1.046691 33 1 0 -0.293308 1.071691 1.084143 34 1 0 -1.708881 0.423949 1.946048 35 1 0 -0.148189 -2.172045 -1.673119 36 1 0 -1.807147 -2.710098 -1.334754 37 1 0 -0.434972 -3.531401 -0.568738 38 1 0 -0.996052 1.174854 -1.371516 39 1 0 -2.754126 -0.000346 -2.537216 40 1 0 -5.985245 -1.232249 1.001553 41 1 0 -5.166313 -0.301466 -3.111714 42 1 0 -3.592573 2.113084 2.214407 43 1 0 3.089861 -1.315472 3.222839 44 1 0 -2.856086 4.391353 -1.191418 45 1 0 5.145769 -1.161678 2.202993 46 1 0 3.049085 0.078114 -1.331601 47 1 0 7.270709 -0.420644 1.215338 48 1 0 5.193852 0.815697 -2.340340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605621 4.266513 6.290415 0.000000 5 N 5.066100 3.480180 6.087668 2.960156 0.000000 6 N 2.560480 5.323556 8.701115 3.096112 4.795675 7 N 5.960092 4.620123 6.403913 2.831144 1.352985 8 N 7.148105 4.672416 5.975271 4.776759 2.188824 9 N 9.352006 12.795374 15.734844 9.471108 11.019193 10 C 3.850971 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124038 6.368030 2.390864 3.829410 12 C 3.657721 2.930791 6.372649 2.405412 1.448594 13 C 5.008644 2.370847 4.132818 2.418723 2.855215 14 C 3.924688 4.151208 6.406013 2.812125 5.018028 15 C 1.746906 4.154134 7.832253 3.017839 4.304757 16 C 5.227047 1.353844 3.587264 3.733066 3.357150 17 C 6.243279 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239155 9.955442 4.363785 5.636124 19 C 6.532831 2.334025 2.342933 4.863088 4.387377 20 C 7.389344 4.108552 2.353286 4.132157 4.599850 21 C 5.930206 3.536670 5.813592 4.191255 1.341758 22 C 1.716892 5.996602 10.135644 5.113756 5.850002 23 C 7.487793 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610674 11.107178 5.144336 6.580220 25 C 7.092849 5.155330 6.302028 4.038600 2.088036 26 C 4.711249 8.713749 12.414756 6.525727 7.759199 27 C 4.967390 8.004204 11.026745 4.823884 6.579862 28 C 6.084897 9.978945 13.511343 7.437214 8.760311 29 C 6.286413 9.363314 12.242401 5.992591 7.731110 30 C 6.763061 10.272280 13.434859 7.210086 8.749299 31 C 8.194840 11.664068 14.694795 8.436883 9.985353 32 H 2.779298 2.382552 6.067148 3.302696 4.078059 33 H 3.339768 3.899622 7.421166 2.561742 2.075120 34 H 3.325782 2.308599 6.396126 3.350247 2.059509 35 H 4.385405 4.993791 6.960765 2.518776 5.193366 36 H 4.793114 3.972428 5.478822 3.098256 5.152576 37 H 3.834864 4.670267 7.097212 3.840664 5.928395 38 H 5.210804 4.581361 6.362345 0.972311 2.492476 39 H 6.448017 4.490700 4.494592 2.324037 3.867793 40 H 6.939638 2.571278 2.606877 5.834842 5.072024 41 H 8.342154 5.191410 2.595902 4.751922 5.411321 42 H 5.804320 3.104406 5.821567 4.844606 2.128883 43 H 2.454332 6.803625 11.093149 6.153119 6.663976 44 H 8.041770 6.158731 6.757016 4.640949 3.128744 45 H 4.446546 8.707411 12.660965 7.039563 8.054163 46 H 4.890844 7.367178 10.095598 3.866973 5.864851 47 H 6.788565 10.847591 14.509559 8.485256 9.696763 48 H 7.106886 9.825601 12.351828 6.130622 7.992979 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967006 2.255920 0.000000 9 N 7.609352 10.661734 12.728474 0.000000 10 C 3.196930 2.982344 4.422279 10.314615 0.000000 11 C 2.488813 4.473507 5.861848 10.037636 1.558840 12 C 3.531730 2.428256 3.602863 10.315875 1.548867 13 C 4.647680 3.362952 4.198840 11.763893 1.535951 14 C 3.030247 5.405442 6.924484 10.114483 2.552522 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505694 4.193480 4.365706 12.868793 2.575219 17 C 5.470966 3.662067 4.526254 12.153628 2.547002 18 C 1.378657 6.015531 7.783877 6.865634 4.403988 19 C 6.838584 5.090719 4.838894 14.168414 3.864707 20 C 6.810389 4.650273 4.984043 13.510869 3.841248 21 C 6.032741 2.199831 1.321740 12.260771 3.532130 22 C 2.313047 6.492848 7.965923 7.770601 4.786518 23 C 7.377649 5.257630 5.110425 14.436949 4.329314 24 C 2.455896 6.719577 8.645135 5.390219 5.504289 25 C 6.432633 1.322165 1.354816 11.766026 4.084400 26 C 3.735009 7.950703 9.791261 4.831918 6.808006 27 C 2.834480 6.439251 8.541016 4.834573 5.528394 28 C 4.871457 8.791611 10.712859 3.509026 7.897647 29 C 4.217420 7.446998 9.579292 3.511681 6.820501 30 C 5.066254 8.568593 10.617703 2.595390 7.904924 31 C 6.467857 9.696417 11.761369 1.159592 9.225356 32 H 3.327041 4.964207 5.975470 10.936028 2.141888 33 H 2.939771 2.716225 4.201010 9.323367 2.162234 34 H 3.962234 3.304016 3.918041 10.953557 2.197181 35 H 2.797709 5.326788 7.104453 9.325284 2.824358 36 H 4.063486 5.509552 6.830667 11.073335 2.769543 37 H 3.273773 6.411330 7.882641 10.187614 3.500153 38 H 3.758189 2.000489 4.091740 9.617074 1.934366 39 H 5.238240 3.568280 4.854976 11.447919 2.707789 40 H 7.574959 5.907532 5.355623 15.011361 4.726909 41 H 7.550669 5.241575 5.596604 13.919695 4.710246 42 H 6.354511 3.227528 2.150735 12.856400 3.920769 43 H 3.355149 7.339152 8.710668 7.736966 5.802736 44 H 7.158016 2.101002 2.148895 11.966977 4.924219 45 H 4.091411 8.409885 10.102279 5.634196 7.118831 46 H 2.460307 5.628546 7.797481 5.654457 4.721722 47 H 5.835834 9.771877 11.632933 3.488634 8.887490 48 H 4.849654 7.531571 9.719688 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860580 4.490288 17 C 3.557353 3.645100 1.394742 3.617763 4.905883 18 C 3.671235 4.389538 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881501 5.828531 20 C 4.735346 4.804600 2.437983 4.682949 6.160975 21 C 4.826770 2.529446 3.452172 6.031655 5.404313 22 C 3.915530 4.533652 6.174230 4.771496 2.436466 23 C 5.073162 5.078431 2.793470 5.202535 6.524793 24 C 4.936654 5.495328 7.011515 5.345918 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168723 26 C 6.158896 6.674308 8.317526 6.586558 4.723122 27 C 5.213671 5.677235 6.993858 5.423871 4.118814 28 C 7.350135 7.783923 9.412278 7.668364 5.971499 29 C 6.574610 6.944652 8.260502 6.690980 5.503746 30 C 7.530688 7.903283 9.389227 7.715747 6.299608 31 C 8.911126 9.225617 10.690017 9.029040 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742824 1.089183 2.866753 4.223811 3.053054 35 H 2.164460 4.178695 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418970 2.721292 3.771368 3.750350 39 H 3.737028 3.885826 2.128282 3.605536 4.927425 40 H 5.167450 5.066106 3.424094 5.669137 6.472904 41 H 5.614126 5.714868 3.422368 5.378887 7.016232 42 H 4.981460 2.865658 3.744810 6.269331 5.554751 43 H 4.951057 5.404351 7.173267 5.815713 3.496371 44 H 6.468623 4.455866 4.879415 7.253569 7.021090 45 H 6.341205 6.895804 8.601044 6.865371 4.848993 46 H 4.563305 5.029656 6.129379 4.699278 3.712496 47 H 8.288476 8.711154 10.405280 8.628046 6.867638 48 H 7.039482 7.344213 8.494953 7.041054 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790906 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159601 6.817224 4.214680 4.792340 22 C 6.646169 7.273232 1.367401 8.000516 8.541751 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890281 7.761990 1.475672 9.244409 9.134917 25 C 4.665169 4.190954 7.298580 5.279310 4.852617 26 C 9.114738 9.126649 2.510811 10.480572 10.494041 27 C 8.058037 7.516597 2.481969 9.365532 8.895329 28 C 10.301112 10.112687 3.780918 11.659913 11.493281 29 C 9.374985 8.680462 3.761655 10.664449 10.047839 30 C 10.420040 9.915776 4.270280 11.745835 11.293779 31 C 11.766775 11.134310 5.706053 13.077639 12.501993 32 H 2.754563 3.834608 4.311216 3.979141 4.803568 33 H 4.136553 4.474143 3.595224 5.461187 5.726721 34 H 2.925502 4.168558 4.665050 4.208028 5.167776 35 H 4.584844 3.832166 4.099934 5.608355 4.993950 36 H 3.407922 2.989436 5.353593 4.192821 3.844906 37 H 4.580507 4.618212 4.323659 5.546473 5.574693 38 H 4.000051 2.889829 4.899355 5.051133 4.203158 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387756 4.640377 7.064557 4.038726 5.153859 43 H 7.562232 8.310133 2.211255 8.906093 9.565533 44 H 5.550395 4.731345 8.028785 6.047016 5.284418 45 H 9.255537 9.529866 2.741097 10.621647 10.869815 46 H 7.277477 6.543045 2.667870 8.542951 7.913559 47 H 11.242531 11.148998 4.656681 12.608930 12.527317 48 H 9.698961 8.749934 4.629152 10.934665 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793834 8.835348 0.000000 24 C 7.815549 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338612 7.996114 0.000000 26 C 8.937141 3.036213 11.083958 1.399896 9.193774 27 C 7.882912 3.763273 9.709795 1.399801 7.701671 28 C 9.963289 4.416396 12.180089 2.421225 10.007252 29 C 9.026255 4.946949 10.938710 2.420743 8.650956 30 C 10.005104 5.212046 12.116563 2.794831 9.762584 31 C 11.234785 6.624043 13.387483 4.230629 10.839770 32 H 4.831025 4.224208 4.836039 5.693069 5.969552 33 H 3.243692 3.828586 6.113498 4.583725 3.882214 34 H 2.647357 4.487342 5.156663 5.919527 4.135012 35 H 6.336101 4.873696 5.751241 4.903352 6.507535 36 H 6.022377 5.793519 4.350085 6.404957 6.493070 37 H 6.910318 4.663016 5.961818 5.391754 7.550940 38 H 3.710501 5.645977 5.099924 5.567276 3.194691 39 H 4.616703 7.252118 3.371122 7.379532 4.215812 40 H 4.696471 8.505547 2.160668 9.964104 6.001014 41 H 5.604498 9.412640 2.142998 9.806285 5.337801 42 H 1.080399 6.909025 4.871745 8.183148 3.147900 43 H 7.603210 1.079780 9.804561 2.944167 8.505559 44 H 3.132249 8.544223 5.901773 8.590526 1.080246 45 H 9.154310 2.749587 11.339724 2.161278 9.635708 46 H 7.196578 4.020901 8.792435 2.144873 6.898428 47 H 10.862861 5.081890 13.177285 3.404603 10.968166 48 H 9.294979 5.885243 11.078801 3.404178 8.681420 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140261 8.074901 7.518570 8.387755 33 H 5.724558 4.787519 6.794065 6.022815 6.923420 34 H 6.984846 6.322516 8.189339 7.630385 8.475204 35 H 6.201060 4.735789 7.148498 5.915634 7.027948 36 H 7.666700 6.401563 8.731058 7.638395 8.720939 37 H 6.497545 5.640440 7.608555 6.886909 7.780719 38 H 6.924811 5.149693 7.760972 6.221489 7.457395 39 H 8.772274 6.956580 9.650650 8.027887 9.321810 40 H 11.142450 10.192734 12.370528 11.518851 12.544988 41 H 11.187976 9.439857 12.114734 10.513987 11.810248 42 H 9.236983 8.417087 10.346178 9.618900 10.521111 43 H 2.934375 4.300242 4.263923 5.301914 5.288481 44 H 9.791094 8.146099 10.496864 8.975664 10.125509 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236413 3.322793 0.000000 34 H 9.838772 2.599348 1.779409 0.000000 35 H 8.276772 3.058763 4.259739 4.719461 0.000000 36 H 10.007162 2.497068 4.737583 4.538234 1.776550 37 H 9.099179 2.478859 4.892907 4.857137 1.774753 38 H 8.622249 4.034567 2.556316 3.475372 3.465771 39 H 10.471526 4.284523 4.507674 4.623009 3.500550 40 H 13.903441 4.514608 6.141099 4.682131 6.489091 41 H 12.955057 5.776766 6.575481 6.169361 5.545285 42 H 11.799570 4.751282 3.639663 2.544306 6.733422 43 H 6.629440 5.160917 4.660300 5.261531 5.932039 44 H 11.106890 6.907167 4.771391 5.186528 7.116386 45 H 4.584848 6.835917 5.985258 7.040345 6.638605 46 H 4.601286 5.572672 4.242005 5.787990 3.924591 47 H 2.673355 8.952497 7.710942 9.048774 8.151726 48 H 2.675252 8.047997 6.473140 8.134759 6.157044 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807088 0.000000 39 H 3.112144 4.660657 2.414699 0.000000 40 H 5.009878 6.209463 6.026412 4.947787 0.000000 41 H 4.499232 6.267758 4.753828 2.497873 4.296042 42 H 6.248790 7.041062 4.525598 5.267589 4.288023 43 H 6.833544 5.631239 6.633589 8.310233 9.343371 44 H 7.179932 8.307801 3.719950 4.594408 6.798945 45 H 7.953382 6.666540 7.480539 9.285828 11.195887 46 H 5.599742 5.074368 4.191368 5.927640 9.422302 47 H 9.703197 8.499251 8.807768 10.712406 13.282497 48 H 7.902937 7.329359 6.275550 7.992187 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055929 0.000000 43 H 10.455581 7.578052 0.000000 44 H 5.572005 4.163240 9.349214 0.000000 45 H 11.632932 9.331818 2.300107 10.314449 0.000000 46 H 8.414609 7.799160 4.763052 7.314009 4.292613 47 H 13.168793 11.199501 4.723374 11.467335 2.457634 48 H 10.448736 9.981493 6.318039 8.882953 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521778429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100036197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2637 205. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000073 -0.000001766 -0.000001038 2 9 0.000000050 -0.000001226 -0.000000323 3 9 -0.000000018 0.000000885 -0.000000268 4 8 -0.000000026 0.000000799 0.000000312 5 7 -0.000000021 -0.000000363 0.000001334 6 7 -0.000000065 -0.000000123 -0.000000584 7 7 -0.000000135 0.000000215 0.000001726 8 7 0.000000012 -0.000000454 0.000002664 9 7 -0.000000178 0.000001099 0.000000449 10 6 0.000000080 0.000000029 -0.000000148 11 6 -0.000000011 -0.000000135 -0.000001001 12 6 0.000000123 -0.000000754 0.000000673 13 6 0.000000045 0.000000359 -0.000000131 14 6 -0.000000010 0.000000595 -0.000001604 15 6 0.000000267 -0.000000597 -0.000001036 16 6 0.000000023 -0.000000368 -0.000000225 17 6 -0.000000151 0.000001145 -0.000000060 18 6 -0.000000053 -0.000000702 -0.000000830 19 6 -0.000000096 -0.000000181 -0.000000387 20 6 -0.000000070 0.000001361 0.000000020 21 6 -0.000000040 -0.000000796 0.000001997 22 6 0.000000144 -0.000001666 -0.000000897 23 6 -0.000000027 0.000000748 -0.000000333 24 6 0.000000098 -0.000000351 -0.000000424 25 6 0.000000175 0.000000163 0.000002719 26 6 -0.000000032 -0.000000771 -0.000000642 27 6 -0.000000094 0.000000437 -0.000000075 28 6 -0.000000071 -0.000000481 -0.000000185 29 6 -0.000000165 0.000000855 0.000000008 30 6 -0.000000138 0.000000393 0.000000010 31 6 0.000000354 0.000000922 0.000000007 32 1 0.000000039 -0.000000735 -0.000001199 33 1 0.000000065 -0.000000724 0.000000802 34 1 0.000000046 -0.000001352 0.000000482 35 1 -0.000000067 0.000001107 -0.000001359 36 1 -0.000000053 0.000000866 -0.000001663 37 1 -0.000000009 0.000000373 -0.000002269 38 1 -0.000000074 0.000000897 0.000000915 39 1 -0.000000134 0.000001629 0.000000188 40 1 0.000000044 -0.000000694 -0.000000492 41 1 -0.000000107 0.000002036 0.000000123 42 1 0.000000081 -0.000001490 0.000001631 43 1 0.000000133 -0.000002157 -0.000000925 44 1 -0.000000078 0.000000758 0.000003110 45 1 0.000000091 -0.000001393 -0.000000908 46 1 -0.000000044 0.000000820 -0.000000031 47 1 0.000000097 -0.000000734 -0.000000478 48 1 -0.000000070 0.000001525 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000095 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 64 DE= 1.23D-11 DEPred=-2.39D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00198 0.00300 0.00343 0.00517 0.00602 Eigenvalues --- 0.00884 0.01062 0.01255 0.01506 0.01582 Eigenvalues --- 0.01801 0.01852 0.02003 0.02097 0.02106 Eigenvalues --- 0.02153 0.02164 0.02180 0.02204 0.02209 Eigenvalues --- 0.02214 0.02224 0.02242 0.02268 0.02272 Eigenvalues --- 0.02277 0.02287 0.02289 0.02354 0.02511 Eigenvalues --- 0.02524 0.02715 0.02912 0.03088 0.03863 Eigenvalues --- 0.04926 0.05131 0.05196 0.05572 0.05632 Eigenvalues --- 0.05698 0.05798 0.06228 0.06358 0.06841 Eigenvalues --- 0.08113 0.08200 0.08311 0.09361 0.12480 Eigenvalues --- 0.14174 0.14770 0.15527 0.15961 0.15973 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16011 Eigenvalues --- 0.16026 0.16099 0.16121 0.16335 0.17112 Eigenvalues --- 0.17872 0.19378 0.20371 0.21890 0.22183 Eigenvalues --- 0.22780 0.22849 0.23329 0.24014 0.24085 Eigenvalues --- 0.24427 0.24706 0.24780 0.24972 0.25126 Eigenvalues --- 0.25294 0.25666 0.25920 0.26922 0.27487 Eigenvalues --- 0.28797 0.29552 0.29678 0.31168 0.31498 Eigenvalues --- 0.32105 0.32621 0.33326 0.34167 0.34516 Eigenvalues --- 0.34568 0.34688 0.34851 0.34916 0.35114 Eigenvalues --- 0.35473 0.35498 0.35506 0.35630 0.35657 Eigenvalues --- 0.35750 0.35785 0.35997 0.36076 0.36327 Eigenvalues --- 0.36874 0.40299 0.40921 0.42097 0.42539 Eigenvalues --- 0.43086 0.43555 0.44917 0.45919 0.46427 Eigenvalues --- 0.46781 0.46968 0.47287 0.47764 0.47874 Eigenvalues --- 0.48135 0.48967 0.50044 0.50601 0.52167 Eigenvalues --- 0.52797 0.53545 0.54741 0.56563 0.61237 Eigenvalues --- 0.63501 0.65245 1.27904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.92168460D-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: 0.34131 0.65869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.895688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717601 2.594859 2 9 0 -3.548883 -0.960052 1.777145 3 9 0 -6.994219 -0.946768 -1.385128 4 8 0 -0.814732 0.224330 -1.276508 5 7 0 -2.100897 2.015147 0.698660 6 7 0 1.550643 -1.061467 0.252427 7 7 0 -1.835326 2.723426 -0.423116 8 7 0 -3.641108 3.568938 0.632079 9 7 0 8.615211 1.016012 -1.665439 10 6 0 -1.510279 -0.227866 -0.142812 11 6 0 -0.881166 -1.590433 0.278628 12 6 0 -1.349927 0.812074 0.993763 13 6 0 -2.997594 -0.431977 -0.467434 14 6 0 -0.814172 -2.562917 -0.903303 15 6 0 0.483996 -1.421571 0.894133 16 6 0 -3.942758 -0.784146 0.493863 17 6 0 -3.470354 -0.264281 -1.768849 18 6 0 2.651109 -0.991325 1.079924 19 6 0 -5.287147 -0.962657 0.219550 20 6 0 -4.810683 -0.434000 -2.097302 21 6 0 -3.184557 2.525712 1.303076 22 6 0 2.406352 -1.310045 2.386942 23 6 0 -5.698078 -0.780109 -1.091666 24 6 0 3.944754 -0.575512 0.504434 25 6 0 -2.785575 3.642717 -0.415847 26 6 0 5.143229 -0.716493 1.214005 27 6 0 3.977283 -0.024118 -0.781781 28 6 0 6.345930 -0.306990 0.661209 29 6 0 5.175268 0.386795 -1.344835 30 6 0 6.365641 0.248588 -0.623064 31 6 0 7.609870 0.672956 -1.200406 32 1 0 -1.538170 -2.008881 1.046680 33 1 0 -0.293299 1.071683 1.084131 34 1 0 -1.708869 0.423944 1.946042 35 1 0 -0.148190 -2.172048 -1.673129 36 1 0 -1.807148 -2.710099 -1.334767 37 1 0 -0.434976 -3.531405 -0.568752 38 1 0 -0.996057 1.174847 -1.371527 39 1 0 -2.754131 -0.000357 -2.537220 40 1 0 -5.985245 -1.232232 1.001563 41 1 0 -5.166320 -0.301471 -3.111711 42 1 0 -3.592539 2.113097 2.214428 43 1 0 3.089856 -1.315495 3.222835 44 1 0 -2.856086 4.391353 -1.191413 45 1 0 5.145759 -1.161633 2.203014 46 1 0 3.049088 0.078072 -1.331618 47 1 0 7.270698 -0.420591 1.215363 48 1 0 5.193854 0.815663 -2.340352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605627 4.266513 6.290415 0.000000 5 N 5.066103 3.480173 6.087669 2.960157 0.000000 6 N 2.560480 5.323553 8.701115 3.096113 4.795667 7 N 5.960100 4.620112 6.403903 2.831143 1.352985 8 N 7.148104 4.672412 5.975289 4.776767 2.188824 9 N 9.352007 12.795366 15.734845 9.471106 11.019174 10 C 3.850973 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368030 2.390864 3.829410 12 C 3.657724 2.930789 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924686 4.151219 6.406018 2.812122 5.018028 15 C 1.746906 4.154133 7.832252 3.017842 4.304755 16 C 5.227044 1.353844 3.587265 3.733066 3.357146 17 C 6.243277 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239150 9.955441 4.363788 5.636115 19 C 6.532827 2.334024 2.342933 4.863088 4.387374 20 C 7.389341 4.108552 2.353285 4.132157 4.599854 21 C 5.930203 3.536668 5.813611 4.191262 1.341758 22 C 1.716892 5.996596 10.135640 5.113762 5.849999 23 C 7.487789 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610667 11.107178 5.144338 6.580208 25 C 7.092853 5.155321 6.302029 4.038605 2.088036 26 C 4.711249 8.713739 12.414755 6.525726 7.759175 27 C 4.967391 8.004202 11.026747 4.823887 6.579861 28 C 6.084898 9.978934 13.511343 7.437213 8.760286 29 C 6.286414 9.363310 12.242403 5.992593 7.731105 30 C 6.763062 10.272273 13.434860 7.210085 8.749282 31 C 8.194841 11.664059 14.694796 8.436882 9.985335 32 H 2.779297 2.382559 6.067144 3.302696 4.078061 33 H 3.339775 3.899621 7.421166 2.561741 2.075120 34 H 3.325780 2.308597 6.396129 3.350247 2.059509 35 H 4.385403 4.993799 6.960773 2.518773 5.193365 36 H 4.793112 3.972443 5.478829 3.098251 5.152578 37 H 3.834860 4.670279 7.097216 3.840662 5.928395 38 H 5.210814 4.581358 6.362340 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867801 40 H 6.939633 2.571278 2.606877 5.834842 5.072020 41 H 8.342151 5.191410 2.595902 4.751921 5.411327 42 H 5.804312 3.104411 5.821598 4.844614 2.128883 43 H 2.454332 6.803617 11.093144 6.153126 6.663974 44 H 8.041776 6.158720 6.757012 4.640953 3.128744 45 H 4.446546 8.707399 12.660963 7.039562 8.054132 46 H 4.890845 7.367179 10.095601 3.866980 5.864864 47 H 6.788564 10.847578 14.509558 8.485254 9.696731 48 H 7.106888 9.825599 12.351832 6.130624 7.992981 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661724 12.728447 0.000000 10 C 3.196928 2.982341 4.422286 10.314609 0.000000 11 C 2.488813 4.473506 5.861853 10.037636 1.558840 12 C 3.531720 2.428256 3.602863 10.315858 1.548867 13 C 4.647679 3.362945 4.198852 11.763890 1.535951 14 C 3.030250 5.405438 6.924493 10.114487 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505693 4.193469 4.365711 12.868789 2.575219 17 C 5.470966 3.662063 4.526277 12.153629 2.547002 18 C 1.378657 6.015531 7.783865 6.865634 4.403987 19 C 6.838584 5.090707 4.838903 14.168411 3.864707 20 C 6.810390 4.650267 4.984068 13.510871 3.841248 21 C 6.032731 2.199831 1.321740 12.260742 3.532137 22 C 2.313046 6.492854 7.965914 7.770603 4.786518 23 C 7.377649 5.257620 5.110443 14.436949 4.329314 24 C 2.455896 6.719574 8.645118 5.390219 5.504286 25 C 6.432630 1.322165 1.354816 11.766009 4.084403 26 C 3.735011 7.950688 9.791227 4.831918 6.808000 27 C 2.834476 6.439259 8.541014 4.834573 5.528393 28 C 4.871459 8.791595 10.712824 3.509026 7.897641 29 C 4.217418 7.447002 9.579285 3.511681 6.820499 30 C 5.066253 8.568586 10.617680 2.595390 7.904920 31 C 6.467856 9.696408 11.761344 1.159592 9.225351 32 H 3.327041 4.964206 5.975475 10.936028 2.141887 33 H 2.939758 2.716229 4.201007 9.323346 2.162234 34 H 3.962221 3.304016 3.918040 10.953537 2.197181 35 H 2.797712 5.326784 7.104462 9.325287 2.824358 36 H 4.063489 5.509546 6.830681 11.073338 2.769543 37 H 3.273777 6.411327 7.882649 10.187620 3.500153 38 H 3.758192 2.000488 4.091748 9.617073 1.934365 39 H 5.238241 3.568281 4.855002 11.447923 2.707789 40 H 7.574958 5.907518 5.355627 15.011356 4.726909 41 H 7.550670 5.241571 5.596633 13.919700 4.710246 42 H 6.354497 3.227528 2.150735 12.856365 3.920778 43 H 3.355149 7.339159 8.710659 7.736969 5.802736 44 H 7.158015 2.101002 2.148895 11.966966 4.924221 45 H 4.091416 8.409863 10.102236 5.634196 7.118824 46 H 2.460301 5.628568 7.797497 5.654457 4.721725 47 H 5.835837 9.771854 11.632887 3.488634 8.887482 48 H 4.849650 7.531582 9.719693 3.493039 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860589 4.490287 17 C 3.557350 3.645103 1.394742 3.617762 4.905882 18 C 3.671236 4.389529 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881510 5.828530 20 C 4.735344 4.804603 2.437983 4.682950 6.160974 21 C 4.826775 2.529446 3.452185 6.031664 5.404310 22 C 3.915530 4.533648 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202540 6.524792 24 C 4.936655 5.495315 7.011513 5.345921 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168724 26 C 6.158899 6.674286 8.317522 6.586569 4.723124 27 C 5.213668 5.677230 6.993859 5.423865 4.118813 28 C 7.350137 7.783901 9.412273 7.668374 5.971500 29 C 6.574607 6.944644 8.260502 6.690975 5.503744 30 C 7.530687 7.903267 9.389225 7.715750 6.299608 31 C 8.911126 9.225600 10.690014 9.029043 7.717008 32 H 1.093918 2.827724 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618511 34 H 2.742823 1.089183 2.866754 4.223812 3.053047 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222264 2.418972 2.721289 3.771365 3.750355 39 H 3.737023 3.885830 2.128282 3.605529 4.927424 40 H 5.167452 5.066105 3.424095 5.669147 6.472903 41 H 5.614122 5.714871 3.422368 5.378885 7.016230 42 H 4.981466 2.865658 3.744829 6.269344 5.554746 43 H 4.951056 5.404349 7.173265 5.815712 3.496371 44 H 6.468624 4.455867 4.879414 7.253570 7.021092 45 H 6.341211 6.895778 8.601040 6.865390 4.848997 46 H 4.563299 5.029661 6.129382 4.699261 3.712492 47 H 8.288479 8.711128 10.405275 8.628060 6.867639 48 H 7.039477 7.344210 8.494954 7.041044 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159623 6.817210 4.214692 4.792363 22 C 6.646165 7.273231 1.367401 8.000512 8.541749 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761991 1.475672 9.244406 9.134918 25 C 4.665164 4.190963 7.298576 5.279305 4.852625 26 C 9.114731 9.126649 2.510811 10.480567 10.494041 27 C 8.058036 7.516600 2.481969 9.365532 8.895332 28 C 10.301106 10.112687 3.780918 11.659908 11.493281 29 C 9.374983 8.680464 3.761655 10.664448 10.047842 30 C 10.420035 9.915777 4.270281 11.745832 11.293781 31 C 11.766771 11.134311 5.706053 13.077636 12.501995 32 H 2.754564 3.834602 4.311216 3.979140 4.803562 33 H 4.136552 4.474145 3.595213 5.461187 5.726722 34 H 2.925502 4.168561 4.665035 4.208029 5.167779 35 H 4.584852 3.832168 4.099936 5.608364 4.993953 36 H 3.407933 2.989432 5.353595 4.192833 3.844906 37 H 4.580515 4.618209 4.323663 5.546481 5.574692 38 H 4.000047 2.889826 4.899360 5.051129 4.203154 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387774 4.640404 7.064537 4.038749 5.153890 43 H 7.562227 8.310133 2.211256 8.906087 9.565531 44 H 5.550387 4.731351 8.028785 6.047007 5.284422 45 H 9.255530 9.529866 2.741098 10.621641 10.869816 46 H 7.277479 6.543049 2.667870 8.542954 7.913563 47 H 11.242523 11.148998 4.656682 12.608924 12.527318 48 H 9.698961 8.749937 4.629152 10.934666 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793852 8.835345 0.000000 24 C 7.815529 2.539696 9.776175 0.000000 25 C 2.088440 7.703348 5.338613 7.996106 0.000000 26 C 8.937105 3.036212 11.083957 1.399896 9.193751 27 C 7.882906 3.763275 9.709797 1.399801 7.701677 28 C 9.963252 4.416396 12.180088 2.421225 10.007228 29 C 9.026244 4.946951 10.938712 2.420743 8.650958 30 C 10.005078 5.212048 12.116563 2.794832 9.762571 31 C 11.234758 6.624044 13.387483 4.230630 10.839755 32 H 4.831031 4.224207 4.836036 5.693069 5.969553 33 H 3.243688 3.828584 6.113498 4.583709 3.882215 34 H 2.647355 4.487332 5.156666 5.919510 4.135011 35 H 6.336108 4.873696 5.751248 4.903356 6.507538 36 H 6.022390 5.793519 4.350091 6.404959 6.493074 37 H 6.910326 4.663016 5.961821 5.391759 7.550942 38 H 3.710508 5.645986 5.099919 5.567280 3.194696 39 H 4.616726 7.252120 3.371122 7.379534 4.215827 40 H 4.696478 8.505541 2.160668 9.964101 6.001006 41 H 5.604524 9.412639 2.142998 9.806288 5.337813 42 H 1.080399 6.909005 4.871775 8.183122 3.147900 43 H 7.603197 1.079780 9.804557 2.944168 8.505560 44 H 3.132249 8.544227 5.901770 8.590522 1.080246 45 H 9.154265 2.749584 11.339722 2.161279 9.635677 46 H 7.196588 4.020904 8.792438 2.144872 6.898451 47 H 10.862815 5.081888 13.177283 3.404603 10.968133 48 H 9.294978 5.885246 11.078804 3.404178 8.681431 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807302 6.140259 8.074903 7.518568 8.387755 33 H 5.724532 4.787512 6.794039 6.022804 6.923400 34 H 6.984821 6.322508 8.189313 7.630373 8.475185 35 H 6.201072 4.735782 7.148508 5.915629 7.027951 36 H 7.666710 6.401557 8.731068 7.638390 8.720942 37 H 6.497563 5.640432 7.608571 6.886904 7.780725 38 H 6.924808 5.149702 7.760969 6.221495 7.457395 39 H 8.772276 6.956584 9.650652 8.027892 9.321813 40 H 11.142444 10.192734 12.370521 11.518849 12.544984 41 H 11.187978 9.439861 12.114737 10.513991 11.810252 42 H 9.236940 8.417076 10.346134 9.618883 10.521079 43 H 2.934372 4.300248 4.263922 5.301919 5.288484 44 H 9.791075 8.146110 10.496844 8.975671 10.125500 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236393 3.322797 0.000000 34 H 9.838752 2.599351 1.779409 0.000000 35 H 8.276775 3.058763 4.259733 4.719459 0.000000 36 H 10.007165 2.497068 4.737582 4.538237 1.776550 37 H 9.099186 2.478859 4.892905 4.857137 1.774753 38 H 8.622248 4.034567 2.556319 3.475374 3.465768 39 H 10.471530 4.284516 4.507676 4.623013 3.500547 40 H 13.903437 4.514609 6.141099 4.682131 6.489102 41 H 12.955062 5.776759 6.575483 6.169365 5.545287 42 H 11.799537 4.751291 3.639657 2.544304 6.733432 43 H 6.629444 5.160916 4.660301 5.261521 5.932039 44 H 11.106880 6.907167 4.771393 5.186528 7.116388 45 H 4.584847 6.835924 5.985228 7.040314 6.638623 46 H 4.601286 5.572667 4.242010 5.787991 3.924571 47 H 2.673355 8.952501 7.710911 9.048743 8.151741 48 H 2.675252 8.047993 6.473135 8.134754 6.157032 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807085 0.000000 39 H 3.112133 4.660649 2.414698 0.000000 40 H 5.009892 6.209474 6.026407 4.947787 0.000000 41 H 4.499228 6.267754 4.753825 2.497872 4.296042 42 H 6.248810 7.041073 4.525605 5.267615 4.288043 43 H 6.833543 5.631237 6.633600 8.310235 9.343363 44 H 7.179933 8.307802 3.719954 4.594421 6.798933 45 H 7.953400 6.666567 7.480534 9.285831 11.195880 46 H 5.599727 5.074347 4.191385 5.927645 9.422304 47 H 9.703211 8.499273 8.807762 10.712408 13.282488 48 H 7.902926 7.329346 6.275559 7.992191 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055962 0.000000 43 H 10.455580 7.578030 0.000000 44 H 5.572012 4.163240 9.349220 0.000000 45 H 11.632935 9.331766 2.300097 10.314422 0.000000 46 H 8.414613 7.799165 4.763059 7.314036 4.292613 47 H 13.168796 11.199448 4.723371 11.467307 2.457633 48 H 10.448742 9.981486 6.318045 8.882970 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522094819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100352860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000109 -0.000001715 -0.000001143 2 9 0.000000078 -0.000001193 -0.000000479 3 9 -0.000000119 0.000000884 -0.000000301 4 8 -0.000000023 0.000000860 0.000000235 5 7 -0.000000012 -0.000000533 0.000001585 6 7 0.000000069 -0.000000199 -0.000000755 7 7 0.000000026 0.000000220 0.000002083 8 7 -0.000000025 -0.000000447 0.000002534 9 7 -0.000000059 0.000001112 0.000000381 10 6 -0.000000063 0.000000113 0.000000038 11 6 0.000000049 -0.000000202 -0.000000961 12 6 0.000000015 -0.000000627 0.000000625 13 6 -0.000000106 0.000000242 -0.000000059 14 6 -0.000000039 0.000000578 -0.000001601 15 6 -0.000000068 -0.000000633 -0.000000824 16 6 0.000000076 -0.000000362 -0.000000360 17 6 -0.000000028 0.000001165 0.000000089 18 6 0.000000143 -0.000000719 -0.000000620 19 6 0.000000032 -0.000000168 -0.000000357 20 6 -0.000000094 0.000001368 -0.000000067 21 6 0.000000203 -0.000000986 0.000001814 22 6 0.000000093 -0.000001587 -0.000000944 23 6 0.000000011 0.000000679 -0.000000134 24 6 -0.000000037 -0.000000338 -0.000000520 25 6 -0.000000106 0.000000355 0.000002559 26 6 0.000000039 -0.000000839 -0.000000623 27 6 -0.000000015 0.000000543 -0.000000087 28 6 0.000000057 -0.000000452 -0.000000439 29 6 -0.000000072 0.000000911 0.000000143 30 6 -0.000000017 0.000000414 -0.000000031 31 6 -0.000000073 0.000000805 0.000000219 32 1 0.000000045 -0.000000706 -0.000001212 33 1 0.000000031 -0.000000740 0.000000787 34 1 0.000000102 -0.000001313 0.000000382 35 1 -0.000000057 0.000001096 -0.000001384 36 1 -0.000000046 0.000000871 -0.000001666 37 1 -0.000000014 0.000000356 -0.000002266 38 1 -0.000000041 0.000000873 0.000000917 39 1 -0.000000113 0.000001671 0.000000173 40 1 0.000000053 -0.000000703 -0.000000515 41 1 -0.000000138 0.000002047 0.000000055 42 1 0.000000072 -0.000001490 0.000001599 43 1 0.000000134 -0.000002149 -0.000000946 44 1 -0.000000064 0.000000783 0.000003099 45 1 0.000000095 -0.000001496 -0.000000915 46 1 -0.000000055 0.000000905 0.000000000 47 1 0.000000052 -0.000000831 -0.000000514 48 1 -0.000000102 0.000001576 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000047 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 65 DE= -4.64D-11 DEPred=-3.90D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00148 0.00310 0.00325 0.00459 0.00589 Eigenvalues --- 0.00817 0.01061 0.01257 0.01496 0.01565 Eigenvalues --- 0.01812 0.01855 0.01999 0.02099 0.02108 Eigenvalues --- 0.02152 0.02163 0.02183 0.02203 0.02210 Eigenvalues --- 0.02214 0.02225 0.02241 0.02265 0.02272 Eigenvalues --- 0.02277 0.02288 0.02290 0.02351 0.02503 Eigenvalues --- 0.02523 0.02718 0.02908 0.03090 0.03866 Eigenvalues --- 0.04902 0.05101 0.05164 0.05546 0.05632 Eigenvalues --- 0.05699 0.05812 0.06394 0.06418 0.06813 Eigenvalues --- 0.08139 0.08190 0.08294 0.09373 0.12492 Eigenvalues --- 0.14367 0.14708 0.15498 0.15958 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16026 0.16091 0.16119 0.16307 0.17129 Eigenvalues --- 0.17716 0.19355 0.20454 0.21937 0.22289 Eigenvalues --- 0.22773 0.23064 0.23368 0.23977 0.24189 Eigenvalues --- 0.24379 0.24725 0.24775 0.24966 0.25144 Eigenvalues --- 0.25205 0.25686 0.25924 0.26903 0.27500 Eigenvalues --- 0.28772 0.29597 0.29820 0.31223 0.31532 Eigenvalues --- 0.32172 0.32650 0.33346 0.34160 0.34518 Eigenvalues --- 0.34568 0.34686 0.34861 0.34926 0.35122 Eigenvalues --- 0.35477 0.35500 0.35510 0.35636 0.35652 Eigenvalues --- 0.35754 0.35787 0.35996 0.36081 0.36340 Eigenvalues --- 0.36871 0.40184 0.40808 0.42064 0.42494 Eigenvalues --- 0.43185 0.43546 0.44894 0.45976 0.46499 Eigenvalues --- 0.46792 0.47108 0.47302 0.47776 0.47902 Eigenvalues --- 0.48120 0.49025 0.50065 0.50580 0.52232 Eigenvalues --- 0.52813 0.53563 0.54873 0.56525 0.61235 Eigenvalues --- 0.63511 0.65253 1.27901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.57114118D-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: 0.69675 0.30325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 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 0.000006 0.000004 NO Predicted change in Energy=-6.632566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717594 2.594862 2 9 0 -3.548883 -0.960056 1.777144 3 9 0 -6.994217 -0.946772 -1.385131 4 8 0 -0.814731 0.224333 -1.276504 5 7 0 -2.100900 2.015148 0.698661 6 7 0 1.550644 -1.061465 0.252428 7 7 0 -1.835326 2.723429 -0.423113 8 7 0 -3.641116 3.568934 0.632072 9 7 0 8.615213 1.016004 -1.665444 10 6 0 -1.510279 -0.227864 -0.142809 11 6 0 -0.881165 -1.590431 0.278631 12 6 0 -1.349930 0.812076 0.993766 13 6 0 -2.997593 -0.431976 -0.467434 14 6 0 -0.814171 -2.562915 -0.903299 15 6 0 0.483997 -1.421568 0.894136 16 6 0 -3.942757 -0.784149 0.493862 17 6 0 -3.470352 -0.264278 -1.768849 18 6 0 2.651110 -0.991323 1.079925 19 6 0 -5.287147 -0.962661 0.219548 20 6 0 -4.810681 -0.433999 -2.097302 21 6 0 -3.184566 2.525709 1.303071 22 6 0 2.406353 -1.310039 2.386944 23 6 0 -5.698077 -0.780111 -1.091668 24 6 0 3.944755 -0.575512 0.504434 25 6 0 -2.785578 3.642717 -0.415849 26 6 0 5.143231 -0.716501 1.214001 27 6 0 3.977283 -0.024112 -0.781779 28 6 0 6.345933 -0.306999 0.661204 29 6 0 5.175269 0.386799 -1.344834 30 6 0 6.365642 0.248584 -0.623066 31 6 0 7.609872 0.672950 -1.200410 32 1 0 -1.538169 -2.008878 1.046684 33 1 0 -0.293302 1.071686 1.084135 34 1 0 -1.708873 0.423945 1.946044 35 1 0 -0.148190 -2.172046 -1.673126 36 1 0 -1.807148 -2.710098 -1.334763 37 1 0 -0.434975 -3.531403 -0.568748 38 1 0 -0.996055 1.174850 -1.371522 39 1 0 -2.754130 -0.000351 -2.537218 40 1 0 -5.985245 -1.232239 1.001559 41 1 0 -5.166318 -0.301468 -3.111711 42 1 0 -3.592552 2.113092 2.214420 43 1 0 3.089858 -1.315488 3.222836 44 1 0 -2.856086 4.391353 -1.191415 45 1 0 5.145762 -1.161646 2.203008 46 1 0 3.049087 0.078084 -1.331613 47 1 0 7.270702 -0.420608 1.215356 48 1 0 5.193854 0.815672 -2.340349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605625 4.266513 6.290416 0.000000 5 N 5.066102 3.480176 6.087668 2.960156 0.000000 6 N 2.560480 5.323554 8.701115 3.096113 4.795670 7 N 5.960097 4.620117 6.403906 2.831143 1.352985 8 N 7.148105 4.672414 5.975282 4.776763 2.188824 9 N 9.352006 12.795369 15.734846 9.471107 11.019182 10 C 3.850972 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657723 2.930790 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418724 2.855215 14 C 3.924686 4.151214 6.406016 2.812123 5.018028 15 C 1.746906 4.154133 7.832252 3.017841 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357148 17 C 6.243278 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239152 9.955442 4.363787 5.636119 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599852 21 C 5.930204 3.536669 5.813604 4.191259 1.341758 22 C 1.716892 5.996598 10.135642 5.113759 5.850000 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610669 11.107178 5.144337 6.580213 25 C 7.092852 5.155325 6.302028 4.038602 2.088036 26 C 4.711249 8.713742 12.414756 6.525726 7.759183 27 C 4.967390 8.004203 11.026747 4.823886 6.579863 28 C 6.084897 9.978937 13.511343 7.437213 8.760295 29 C 6.286414 9.363311 12.242402 5.992592 7.731108 30 C 6.763061 10.272275 13.434860 7.210086 8.749289 31 C 8.194841 11.664063 14.694796 8.436882 9.985342 32 H 2.779297 2.382556 6.067145 3.302696 4.078060 33 H 3.339773 3.899621 7.421166 2.561741 2.075120 34 H 3.325780 2.308598 6.396128 3.350247 2.059509 35 H 4.385404 4.993796 6.960770 2.518774 5.193366 36 H 4.793112 3.972437 5.478826 3.098253 5.152577 37 H 3.834861 4.670274 7.097215 3.840663 5.928395 38 H 5.210809 4.581359 6.362343 0.972311 2.492476 39 H 6.448017 4.490700 4.494592 2.324038 3.867798 40 H 6.939634 2.571278 2.606877 5.834842 5.072022 41 H 8.342152 5.191410 2.595902 4.751922 5.411325 42 H 5.804315 3.104410 5.821586 4.844611 2.128883 43 H 2.454332 6.803620 11.093145 6.153123 6.663975 44 H 8.041774 6.158725 6.757013 4.640951 3.128744 45 H 4.446546 8.707403 12.660964 7.039562 8.054142 46 H 4.890845 7.367179 10.095601 3.866978 5.864862 47 H 6.788564 10.847582 14.509558 8.485254 9.696742 48 H 7.106887 9.825600 12.351831 6.130624 7.992983 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609352 10.661728 12.728458 0.000000 10 C 3.196929 2.982342 4.422283 10.314612 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531723 2.428256 3.602863 10.315865 1.548867 13 C 4.647679 3.362948 4.198847 11.763891 1.535951 14 C 3.030249 5.405439 6.924489 10.114485 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193473 4.365709 12.868791 2.575219 17 C 5.470967 3.662064 4.526267 12.153629 2.547002 18 C 1.378657 6.015531 7.783870 6.865634 4.403987 19 C 6.838584 5.090712 4.838899 14.168413 3.864707 20 C 6.810390 4.650269 4.984058 13.510871 3.841248 21 C 6.032735 2.199831 1.321740 12.260754 3.532134 22 C 2.313046 6.492852 7.965918 7.770602 4.786519 23 C 7.377649 5.257624 5.110436 14.436949 4.329314 24 C 2.455896 6.719575 8.645124 5.390219 5.504288 25 C 6.432631 1.322165 1.354816 11.766016 4.084402 26 C 3.735010 7.950693 9.791239 4.831918 6.808002 27 C 2.834477 6.439258 8.541016 4.834573 5.528393 28 C 4.871458 8.791600 10.712836 3.509026 7.897643 29 C 4.217418 7.447002 9.579289 3.511681 6.820500 30 C 5.066253 8.568589 10.617689 2.595391 7.904922 31 C 6.467857 9.696412 11.761354 1.159592 9.225353 32 H 3.327041 4.964206 5.975473 10.936028 2.141887 33 H 2.939764 2.716227 4.201008 9.323354 2.162234 34 H 3.962226 3.304016 3.918040 10.953545 2.197181 35 H 2.797711 5.326785 7.104458 9.325286 2.824358 36 H 4.063488 5.509548 6.830675 11.073337 2.769543 37 H 3.273776 6.411328 7.882646 10.187618 3.500153 38 H 3.758190 2.000488 4.091745 9.617073 1.934365 39 H 5.238241 3.568280 4.854992 11.447922 2.707789 40 H 7.574958 5.907524 5.355625 15.011358 4.726909 41 H 7.550670 5.241572 5.596621 13.919699 4.710246 42 H 6.354502 3.227528 2.150735 12.856379 3.920774 43 H 3.355149 7.339157 8.710663 7.736969 5.802736 44 H 7.158015 2.101002 2.148895 11.966971 4.924220 45 H 4.091414 8.409870 10.102250 5.634196 7.118826 46 H 2.460303 5.628562 7.797494 5.654458 4.721724 47 H 5.835836 9.771862 11.632903 3.488634 8.887485 48 H 4.849651 7.531580 9.719694 3.493040 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389532 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735345 4.804602 2.437983 4.682950 6.160975 21 C 4.826773 2.529446 3.452180 6.031660 5.404311 22 C 3.915530 4.533650 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524793 24 C 4.936654 5.495320 7.011514 5.345920 3.583926 25 C 5.612034 3.472841 4.080531 6.529465 6.168724 26 C 6.158898 6.674294 8.317523 6.586566 4.723124 27 C 5.213669 5.677233 6.993859 5.423866 4.118813 28 C 7.350136 7.783909 9.412275 7.668371 5.971500 29 C 6.574608 6.944648 8.260502 6.690976 5.503745 30 C 7.530688 7.903273 9.389226 7.715749 6.299608 31 C 8.911126 9.225607 10.690015 9.029042 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721291 3.771366 3.750352 39 H 3.737025 3.885829 2.128282 3.605532 4.927425 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981463 2.865658 3.744822 6.269339 5.554748 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468623 4.455866 4.879414 7.253569 7.021091 45 H 6.341209 6.895786 8.601041 6.865384 4.848996 46 H 4.563301 5.029661 6.129381 4.699266 3.712493 47 H 8.288478 8.711137 10.405277 8.628056 6.867639 48 H 7.039478 7.344212 8.494954 7.041046 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490677 4.159614 6.817215 4.214687 4.792354 22 C 6.646166 7.273232 1.367401 8.000513 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475672 9.244407 9.134918 25 C 4.665166 4.190959 7.298578 5.279307 4.852622 26 C 9.114733 9.126649 2.510811 10.480568 10.494041 27 C 8.058037 7.516599 2.481969 9.365532 8.895331 28 C 10.301108 10.112687 3.780918 11.659909 11.493281 29 C 9.374984 8.680464 3.761655 10.664449 10.047841 30 C 10.420037 9.915777 4.270281 11.745834 11.293781 31 C 11.766772 11.134311 5.706053 13.077637 12.501995 32 H 2.754564 3.834604 4.311216 3.979140 4.803564 33 H 4.136553 4.474144 3.595217 5.461187 5.726722 34 H 2.925502 4.168560 4.665041 4.208029 5.167778 35 H 4.584849 3.832167 4.099936 5.608360 4.993952 36 H 3.407929 2.989434 5.353594 4.192828 3.844906 37 H 4.580511 4.618210 4.323662 5.546478 5.574693 38 H 4.000048 2.889828 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387767 4.640393 7.064545 4.038740 5.153878 43 H 7.562228 8.310133 2.211256 8.906089 9.565532 44 H 5.550390 4.731348 8.028785 6.047011 5.284420 45 H 9.255532 9.529866 2.741098 10.621643 10.869816 46 H 7.277479 6.543048 2.667870 8.542953 7.913562 47 H 11.242525 11.148998 4.656682 12.608926 12.527318 48 H 9.698961 8.749936 4.629152 10.934666 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793845 8.835346 0.000000 24 C 7.815537 2.539696 9.776176 0.000000 25 C 2.088440 7.703349 5.338613 7.996109 0.000000 26 C 8.937117 3.036212 11.083957 1.399896 9.193758 27 C 7.882910 3.763274 9.709797 1.399801 7.701677 28 C 9.963265 4.416396 12.180089 2.421225 10.007237 29 C 9.026249 4.946950 10.938712 2.420743 8.650959 30 C 10.005088 5.212047 12.116564 2.794832 9.762577 31 C 11.234769 6.624044 13.387483 4.230630 10.839761 32 H 4.831029 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828585 6.113498 4.583716 3.882214 34 H 2.647356 4.487336 5.156665 5.919517 4.135012 35 H 6.336105 4.873695 5.751245 4.903354 6.507536 36 H 6.022385 5.793519 4.350089 6.404958 6.493072 37 H 6.910323 4.663016 5.961820 5.391757 7.550941 38 H 3.710505 5.645982 5.099922 5.567278 3.194694 39 H 4.616717 7.252120 3.371122 7.379534 4.215821 40 H 4.696475 8.505543 2.160668 9.964102 6.001009 41 H 5.604513 9.412639 2.142998 9.806287 5.337808 42 H 1.080399 6.909013 4.871763 8.183132 3.147900 43 H 7.603202 1.079780 9.804558 2.944168 8.505560 44 H 3.132249 8.544226 5.901771 8.590524 1.080246 45 H 9.154280 2.749585 11.339722 2.161278 9.635687 46 H 7.196587 4.020903 8.792437 2.144873 6.898445 47 H 10.862831 5.081889 13.177284 3.404603 10.968144 48 H 9.294981 5.885245 11.078804 3.404178 8.681430 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807301 6.140259 8.074902 7.518568 8.387755 33 H 5.724541 4.787516 6.794048 6.022809 6.923408 34 H 6.984829 6.322512 8.189322 7.630378 8.475193 35 H 6.201068 4.735784 7.148505 5.915630 7.027950 36 H 7.666707 6.401559 8.731065 7.638391 8.720941 37 H 6.497557 5.640434 7.608566 6.886904 7.780723 38 H 6.924808 5.149699 7.760969 6.221493 7.457395 39 H 8.772276 6.956583 9.650652 8.027891 9.321813 40 H 11.142445 10.192734 12.370523 11.518850 12.544985 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236956 8.417081 10.346150 9.618891 10.521091 43 H 2.934373 4.300246 4.263922 5.301917 5.288483 44 H 9.791081 8.146108 10.496850 8.975670 10.125504 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236401 3.322796 0.000000 34 H 9.838760 2.599350 1.779409 0.000000 35 H 8.276774 3.058763 4.259735 4.719459 0.000000 36 H 10.007163 2.497068 4.737582 4.538236 1.776550 37 H 9.099184 2.478858 4.892905 4.857137 1.774753 38 H 8.622248 4.034567 2.556317 3.475372 3.465769 39 H 10.471529 4.284518 4.507676 4.623011 3.500548 40 H 13.903439 4.514608 6.141099 4.682131 6.489097 41 H 12.955061 5.776761 6.575482 6.169363 5.545287 42 H 11.799550 4.751288 3.639660 2.544305 6.733428 43 H 6.629443 5.160916 4.660301 5.261525 5.932039 44 H 11.106884 6.907167 4.771392 5.186528 7.116387 45 H 4.584848 6.835921 5.985238 7.040324 6.638618 46 H 4.601286 5.572668 4.242011 5.787992 3.924576 47 H 2.673355 8.952500 7.710922 9.048754 8.151737 48 H 2.675252 8.047994 6.473139 8.134757 6.157035 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112137 4.660653 2.414700 0.000000 40 H 5.009886 6.209470 6.026409 4.947787 0.000000 41 H 4.499230 6.267755 4.753827 2.497872 4.296042 42 H 6.248802 7.041069 4.525602 5.267605 4.288036 43 H 6.833543 5.631237 6.633595 8.310235 9.343366 44 H 7.179932 8.307801 3.719952 4.594415 6.798938 45 H 7.953395 6.666559 7.480534 9.285830 11.195882 46 H 5.599731 5.074353 4.191380 5.927644 9.422303 47 H 9.703207 8.499266 8.807763 10.712408 13.282491 48 H 7.902929 7.329349 6.275557 7.992190 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055949 0.000000 43 H 10.455581 7.578039 0.000000 44 H 5.572009 4.163240 9.349219 0.000000 45 H 11.632934 9.331784 2.300100 10.314431 0.000000 46 H 8.414612 7.799166 4.763057 7.314029 4.292613 47 H 13.168795 11.199467 4.723372 11.467316 2.457633 48 H 10.448741 9.981491 6.318043 8.882966 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522013271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100271208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1998 926. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2661 3. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000153 -0.000001765 -0.000001195 2 9 0.000000048 -0.000001178 -0.000000499 3 9 -0.000000122 0.000000890 -0.000000301 4 8 -0.000000072 0.000000828 0.000000218 5 7 -0.000000065 -0.000000471 0.000001518 6 7 0.000000067 -0.000000108 -0.000000774 7 7 -0.000000098 -0.000000040 0.000002082 8 7 0.000000055 -0.000000286 0.000002657 9 7 -0.000000062 0.000001139 0.000000396 10 6 -0.000000070 0.000000062 0.000000087 11 6 -0.000000003 -0.000000171 -0.000000947 12 6 -0.000000022 -0.000000573 0.000000656 13 6 -0.000000133 0.000000237 -0.000000072 14 6 -0.000000041 0.000000569 -0.000001598 15 6 -0.000000151 -0.000000691 -0.000000783 16 6 0.000000094 -0.000000313 -0.000000395 17 6 0.000000062 0.000001125 0.000000185 18 6 0.000000221 -0.000000737 -0.000000554 19 6 0.000000097 -0.000000144 -0.000000311 20 6 -0.000000083 0.000001366 -0.000000099 21 6 0.000000348 -0.000001041 0.000001803 22 6 0.000000070 -0.000001587 -0.000000960 23 6 -0.000000037 0.000000675 -0.000000112 24 6 -0.000000056 -0.000000337 -0.000000544 25 6 -0.000000146 0.000000367 0.000002546 26 6 0.000000017 -0.000000785 -0.000000614 27 6 0.000000001 0.000000465 -0.000000087 28 6 0.000000052 -0.000000407 -0.000000356 29 6 -0.000000106 0.000000860 0.000000098 30 6 -0.000000047 0.000000420 -0.000000027 31 6 -0.000000020 0.000000801 0.000000186 32 1 0.000000088 -0.000000710 -0.000001239 33 1 0.000000017 -0.000000758 0.000000796 34 1 0.000000111 -0.000001287 0.000000357 35 1 -0.000000049 0.000001101 -0.000001391 36 1 -0.000000033 0.000000870 -0.000001663 37 1 -0.000000008 0.000000353 -0.000002271 38 1 -0.000000055 0.000000907 0.000000838 39 1 -0.000000099 0.000001652 0.000000148 40 1 0.000000039 -0.000000680 -0.000000524 41 1 -0.000000142 0.000002033 0.000000035 42 1 0.000000093 -0.000001454 0.000001621 43 1 0.000000124 -0.000002152 -0.000000955 44 1 -0.000000065 0.000000786 0.000003082 45 1 0.000000098 -0.000001448 -0.000000900 46 1 -0.000000042 0.000000854 -0.000000023 47 1 0.000000054 -0.000000773 -0.000000499 48 1 -0.000000083 0.000001536 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003082 RMS 0.000000859 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 0.000000082 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 66 DE= 5.00D-11 DEPred=-6.63D-12 R=-7.54D+00 Trust test=-7.54D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00181 0.00306 0.00364 0.00444 0.00642 Eigenvalues --- 0.00849 0.01059 0.01258 0.01501 0.01572 Eigenvalues --- 0.01805 0.01855 0.02013 0.02098 0.02108 Eigenvalues --- 0.02152 0.02163 0.02181 0.02202 0.02210 Eigenvalues --- 0.02214 0.02224 0.02243 0.02263 0.02272 Eigenvalues --- 0.02277 0.02287 0.02289 0.02366 0.02508 Eigenvalues --- 0.02526 0.02703 0.02912 0.03109 0.03867 Eigenvalues --- 0.04951 0.05125 0.05231 0.05568 0.05632 Eigenvalues --- 0.05698 0.05815 0.06232 0.06366 0.06852 Eigenvalues --- 0.08118 0.08183 0.08294 0.09358 0.12473 Eigenvalues --- 0.14221 0.14869 0.15549 0.15964 0.15976 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16012 Eigenvalues --- 0.16025 0.16108 0.16117 0.16343 0.17125 Eigenvalues --- 0.17926 0.19347 0.20408 0.21895 0.22191 Eigenvalues --- 0.22777 0.22872 0.23351 0.24031 0.24133 Eigenvalues --- 0.24465 0.24752 0.24778 0.24973 0.25113 Eigenvalues --- 0.25334 0.25708 0.25928 0.26954 0.27485 Eigenvalues --- 0.28825 0.29498 0.29662 0.31211 0.31525 Eigenvalues --- 0.32123 0.32646 0.33350 0.34145 0.34517 Eigenvalues --- 0.34566 0.34684 0.34852 0.34917 0.35140 Eigenvalues --- 0.35474 0.35498 0.35506 0.35628 0.35648 Eigenvalues --- 0.35753 0.35785 0.35991 0.36074 0.36338 Eigenvalues --- 0.36877 0.40214 0.40804 0.42060 0.42512 Eigenvalues --- 0.43095 0.43554 0.44857 0.45953 0.46495 Eigenvalues --- 0.46772 0.47138 0.47283 0.47781 0.47883 Eigenvalues --- 0.48115 0.48942 0.50068 0.50531 0.52245 Eigenvalues --- 0.52836 0.53578 0.54965 0.56512 0.61169 Eigenvalues --- 0.63503 0.65174 1.27911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.23234171D-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= 1.81212094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 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2.11200 A59 2.24955 -0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 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0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.262021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751538 -1.717646 2.594839 2 9 0 -3.548874 -0.960016 1.777149 3 9 0 -6.994226 -0.946747 -1.385105 4 8 0 -0.814736 0.224325 -1.276527 5 7 0 -2.100878 2.015144 0.698660 6 7 0 1.550640 -1.061472 0.252420 7 7 0 -1.835336 2.723417 -0.423126 8 7 0 -3.641089 3.568937 0.632113 9 7 0 8.615204 1.016045 -1.665414 10 6 0 -1.510276 -0.227869 -0.142826 11 6 0 -0.881170 -1.590440 0.278609 12 6 0 -1.349905 0.812069 0.993749 13 6 0 -2.997594 -0.431970 -0.467438 14 6 0 -0.814175 -2.562919 -0.903326 15 6 0 0.483992 -1.421588 0.894119 16 6 0 -3.942755 -0.784122 0.493868 17 6 0 -3.470359 -0.264287 -1.768852 18 6 0 2.651104 -0.991341 1.079919 19 6 0 -5.287147 -0.962627 0.219565 20 6 0 -4.810691 -0.434001 -2.097296 21 6 0 -3.184522 2.525713 1.303103 22 6 0 2.406345 -1.310085 2.386932 23 6 0 -5.698084 -0.780092 -1.091652 24 6 0 3.944749 -0.575517 0.504437 25 6 0 -2.785584 3.642709 -0.415836 26 6 0 5.143215 -0.716441 1.214033 27 6 0 3.977286 -0.024167 -0.781798 28 6 0 6.345916 -0.306929 0.661242 29 6 0 5.175271 0.386754 -1.344847 30 6 0 6.365635 0.248602 -0.623051 31 6 0 7.609863 0.672980 -1.200387 32 1 0 -1.538178 -2.008887 1.046657 33 1 0 -0.293274 1.071675 1.084098 34 1 0 -1.708831 0.423939 1.946034 35 1 0 -0.148187 -2.172051 -1.673147 36 1 0 -1.807150 -2.710094 -1.334797 37 1 0 -0.434987 -3.531411 -0.568777 38 1 0 -0.996072 1.174839 -1.371552 39 1 0 -2.754139 -0.000377 -2.537230 40 1 0 -5.985244 -1.232188 1.001583 41 1 0 -5.166333 -0.301483 -3.111705 42 1 0 -3.592479 2.113103 2.214468 43 1 0 3.089848 -1.315552 3.222825 44 1 0 -2.856114 4.391341 -1.191405 45 1 0 5.145741 -1.161540 2.203060 46 1 0 3.049098 0.077982 -1.331653 47 1 0 7.270677 -0.420486 1.215417 48 1 0 5.193863 0.815586 -2.340379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442540 0.000000 3 F 8.742488 4.676589 0.000000 4 O 4.605642 4.266511 6.290414 0.000000 5 N 5.066111 3.480145 6.087671 2.960161 0.000000 6 N 2.560480 5.323545 8.701114 3.096119 4.795651 7 N 5.960123 4.620076 6.403878 2.831144 1.352985 8 N 7.148106 4.672368 5.975291 4.776778 2.188824 9 N 9.352008 12.795345 15.734848 9.471104 11.019140 10 C 3.850980 2.894517 5.668665 1.404825 2.467390 11 C 2.836695 3.124053 6.368025 2.390865 3.829408 12 C 3.657733 2.930780 6.372656 2.405411 1.448594 13 C 5.008642 2.370847 4.132818 2.418722 2.855215 14 C 3.924679 4.151244 6.406025 2.812119 5.018030 15 C 1.746906 4.154130 7.832246 3.017852 4.304751 16 C 5.227039 1.353843 3.587264 3.733065 3.357133 17 C 6.243274 3.614462 3.609800 2.744715 3.627658 18 C 2.535912 6.239138 9.955437 4.363797 5.636101 19 C 6.532817 2.334024 2.342933 4.863086 4.387364 20 C 7.389334 4.108552 2.353286 4.132156 4.599866 21 C 5.930197 3.536634 5.813630 4.191272 1.341759 22 C 1.716892 5.996584 10.135631 5.113776 5.849997 23 C 7.487779 3.589080 1.339356 4.989000 4.894737 24 C 3.983822 7.610652 11.107176 5.144344 6.580186 25 C 7.092869 5.155276 6.302004 4.038611 2.088036 26 C 4.711249 8.713716 12.414751 6.525727 7.759127 27 C 4.967393 8.004193 11.026750 4.823896 6.579865 28 C 6.084898 9.978910 13.511340 7.437211 8.760237 29 C 6.286417 9.363298 12.242406 5.992598 7.731100 30 C 6.763063 10.272254 13.434860 7.210086 8.749252 31 C 8.194843 11.664039 14.694797 8.436880 9.985302 32 H 2.779297 2.382572 6.067130 3.302694 4.078058 33 H 3.339802 3.899618 7.421169 2.561733 2.075121 34 H 3.325770 2.308595 6.396145 3.350246 2.059508 35 H 4.385395 4.993821 6.960790 2.518772 5.193368 36 H 4.793107 3.972479 5.478840 3.098241 5.152581 37 H 3.834847 4.670304 7.097218 3.840661 5.928395 38 H 5.210841 4.581345 6.362324 0.972311 2.492486 39 H 6.448016 4.490700 4.494592 2.324037 3.867823 40 H 6.939623 2.571279 2.606876 5.834841 5.072004 41 H 8.342144 5.191410 2.595903 4.751921 5.411345 42 H 5.804292 3.104386 5.821640 4.844624 2.128883 43 H 2.454330 6.803603 11.093132 6.153143 6.663976 44 H 8.041797 6.158673 6.756972 4.640957 3.128744 45 H 4.446545 8.707373 12.660959 7.039562 8.054069 46 H 4.890848 7.367179 10.095607 3.866997 5.864897 47 H 6.788564 10.847550 14.509554 8.485250 9.696668 48 H 7.106891 9.825592 12.351838 6.130631 7.992993 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966986 2.255920 0.000000 9 N 7.609351 10.661716 12.728417 0.000000 10 C 3.196923 2.982334 4.422287 10.314598 0.000000 11 C 2.488813 4.473503 5.861850 10.037634 1.558840 12 C 3.531697 2.428256 3.602863 10.315820 1.548868 13 C 4.647676 3.362926 4.198852 11.763884 1.535951 14 C 3.030254 5.405433 6.924498 10.114492 2.552524 15 C 1.295840 4.929045 6.479991 8.866221 2.545058 16 C 5.505689 4.193438 4.365688 12.868777 2.575219 17 C 5.470966 3.662056 4.526300 12.153632 2.547001 18 C 1.378657 6.015540 7.783852 6.865635 4.403984 19 C 6.838580 5.090675 4.838882 14.168403 3.864706 20 C 6.810390 4.650255 4.984090 13.510877 3.841248 21 C 6.032709 2.199830 1.321740 12.260697 3.532141 22 C 2.313046 6.492875 7.965908 7.770605 4.786521 23 C 7.377648 5.257596 5.110445 14.436949 4.329314 24 C 2.455896 6.719577 8.645099 5.390220 5.504280 25 C 6.432629 1.322166 1.354816 11.766000 4.084399 26 C 3.735016 7.950666 9.791174 4.831917 6.807989 27 C 2.834470 6.439289 8.541029 4.834573 5.528392 28 C 4.871462 8.791572 10.712770 3.509025 7.897628 29 C 4.217412 7.447025 9.579293 3.511682 6.820495 30 C 5.066253 8.568582 10.617654 2.595390 7.904910 31 C 6.467855 9.696402 11.761315 1.159592 9.225340 32 H 3.327042 4.964198 5.975466 10.936028 2.141886 33 H 2.939732 2.716235 4.201008 9.323298 2.162232 34 H 3.962187 3.304016 3.918038 10.953485 2.197183 35 H 2.797714 5.326784 7.104472 9.325290 2.824361 36 H 4.063491 5.509535 6.830688 11.073341 2.769544 37 H 3.273786 6.411323 7.882650 10.187636 3.500154 38 H 3.758206 2.000492 4.091759 9.617078 1.934364 39 H 5.238242 3.568289 4.855040 11.447931 2.707789 40 H 7.574954 5.907482 5.355593 15.011345 4.726909 41 H 7.550671 5.241566 5.596668 13.919712 4.710246 42 H 6.354465 3.227527 2.150735 12.856303 3.920784 43 H 3.355149 7.339187 8.710656 7.736975 5.802740 44 H 7.158021 2.101002 2.148895 11.966972 4.924215 45 H 4.091426 8.409827 10.102162 5.634194 7.118812 46 H 2.460288 5.628627 7.797547 5.654458 4.721731 47 H 5.835842 9.771818 11.632815 3.488633 8.887466 48 H 4.849642 7.531622 9.719724 3.493041 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525448 2.529344 0.000000 14 C 1.532049 3.908510 3.081924 0.000000 15 C 1.506993 2.891769 3.867120 2.493729 0.000000 16 C 3.173294 3.085543 1.393359 3.860607 4.490284 17 C 3.557342 3.645111 1.394742 3.617756 4.905879 18 C 3.671236 4.389509 5.883451 4.290837 2.217208 19 C 4.450873 4.387571 2.448596 4.881526 5.828525 20 C 4.735336 4.804611 2.437983 4.682947 6.160970 21 C 4.826773 2.529445 3.452194 6.031670 5.404299 22 C 3.915530 4.533642 6.174226 4.771493 2.436466 23 C 5.073159 5.078438 2.793471 5.202548 6.524788 24 C 4.936655 5.495287 7.011510 5.345926 3.583927 25 C 5.612031 3.472841 4.080517 6.529465 6.168729 26 C 6.158905 6.674240 8.317514 6.586592 4.723129 27 C 5.213661 5.677220 6.993860 5.423848 4.118809 28 C 7.350141 7.783854 9.412265 7.668394 5.971504 29 C 6.574601 6.944627 8.260501 6.690962 5.503741 30 C 7.530686 7.903233 9.389219 7.715755 6.299608 31 C 8.911124 9.225563 10.690008 9.029048 7.717008 32 H 1.093918 2.827727 2.628506 2.152572 2.111246 33 H 2.842761 1.091800 3.461439 4.175101 2.618510 34 H 2.742819 1.089183 2.866764 4.223811 3.053026 35 H 2.164459 4.178688 3.549751 1.090386 2.748399 36 H 2.171207 4.246979 2.712806 1.092624 3.446396 37 H 2.164373 4.705782 4.022904 1.092559 2.726892 38 H 3.222267 2.418976 2.721277 3.771360 3.750372 39 H 3.737012 3.885840 2.128282 3.605513 4.927422 40 H 5.167457 5.066105 3.424095 5.669169 6.472899 41 H 5.614113 5.714882 3.422368 5.378876 7.016226 42 H 4.981464 2.865655 3.744850 6.269354 5.554725 43 H 4.951056 5.404346 7.173263 5.815707 3.496370 44 H 6.468620 4.455866 4.879392 7.253567 7.021101 45 H 6.341224 6.895723 8.601031 6.865428 4.849006 46 H 4.563286 5.029672 6.129388 4.699223 3.712484 47 H 8.288487 8.711072 10.405264 8.628090 6.867645 48 H 7.039466 7.344204 8.494956 7.041019 6.135945 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623094 6.790907 0.000000 19 C 1.383653 2.782481 7.984789 0.000000 20 C 2.755001 1.390384 8.129188 2.423696 0.000000 21 C 3.490671 4.159653 6.817185 4.214689 4.792395 22 C 6.646157 7.273231 1.367401 8.000502 8.541746 23 C 2.365390 2.384830 8.629559 1.386174 1.385123 24 C 7.890269 7.761993 1.475672 9.244399 9.134920 25 C 4.665130 4.190965 7.298581 5.279268 4.852621 26 C 9.114718 9.126649 2.510812 10.480555 10.494042 27 C 8.058034 7.516605 2.481970 9.365530 8.895338 28 C 10.301091 10.112687 3.780919 11.659896 11.493283 29 C 9.374978 8.680469 3.761656 10.664446 10.047848 30 C 10.420025 9.915779 4.270282 11.745824 11.293786 31 C 11.766759 11.134313 5.706054 13.077627 12.502000 32 H 2.754562 3.834585 4.311217 3.979134 4.803545 33 H 4.136552 4.474147 3.595193 5.461187 5.726725 34 H 2.925511 4.168575 4.664998 4.208041 5.167796 35 H 4.584872 3.832173 4.099936 5.608384 4.993963 36 H 3.407961 2.989421 5.353596 4.192858 3.844900 37 H 4.580530 4.618200 4.323669 5.546494 5.574684 38 H 4.000033 2.889815 4.899381 5.051113 4.203141 39 H 3.348824 1.083062 6.578938 3.865485 2.147319 40 H 2.151813 3.864815 8.640060 1.082384 3.408772 41 H 3.838000 2.163554 8.897075 3.398392 1.083083 42 H 3.387782 4.640446 7.064496 4.038769 5.153939 43 H 7.562217 8.310133 2.211257 8.906075 9.565528 44 H 5.550346 4.731343 8.028799 6.046960 5.284405 45 H 9.255514 9.529865 2.741100 10.621628 10.869817 46 H 7.277483 6.543058 2.667870 8.542957 7.913571 47 H 11.242506 11.148996 4.656683 12.608909 12.527318 48 H 9.698960 8.749944 4.629153 10.934667 10.085220 21 22 23 24 25 21 C 0.000000 22 C 6.866281 0.000000 23 C 4.793870 8.835338 0.000000 24 C 7.815497 2.539697 9.776174 0.000000 25 C 2.088440 7.703363 5.338591 7.996106 0.000000 26 C 8.937041 3.036209 11.083952 1.399896 9.193722 27 C 7.882905 3.763281 9.709800 1.399801 7.701709 28 C 9.963187 4.416395 12.180084 2.421225 10.007199 29 C 9.026235 4.946957 10.938714 2.420743 8.650983 30 C 10.005038 5.212051 12.116563 2.794832 9.762566 31 C 11.234715 6.624047 13.387482 4.230630 10.839747 32 H 4.831026 4.224207 4.836022 5.693070 5.969543 33 H 3.243686 3.828590 6.113501 4.583676 3.882219 34 H 2.647353 4.487304 5.156681 5.919466 4.135010 35 H 6.336117 4.873690 5.751264 4.903357 6.507544 36 H 6.022403 5.793516 4.350102 6.404962 6.493067 37 H 6.910328 4.663011 5.961824 5.391770 7.550940 38 H 3.710519 5.646015 5.099904 5.567296 3.194703 39 H 4.616764 7.252123 3.371122 7.379540 4.215848 40 H 4.696465 8.505529 2.160668 9.964092 6.000960 41 H 5.604564 9.412637 2.142998 9.806293 5.337820 42 H 1.080399 6.908969 4.871814 8.183073 3.147899 43 H 7.603181 1.079779 9.804548 2.944171 8.505581 44 H 3.132249 8.544250 5.901733 8.590534 1.080246 45 H 9.154181 2.749575 11.339716 2.161279 9.635629 46 H 7.196620 4.020912 8.792444 2.144872 6.898515 47 H 10.862733 5.081886 13.177278 3.404604 10.968087 48 H 9.294989 5.885253 11.078809 3.404179 8.681478 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807309 6.140253 8.074909 7.518563 8.387755 33 H 5.724479 4.787497 6.793983 6.022780 6.923357 34 H 6.984757 6.322483 8.189249 7.630343 8.475136 35 H 6.201092 4.735761 7.148526 5.915612 7.027953 36 H 7.666731 6.401540 8.731086 7.638374 8.720944 37 H 6.497600 5.640416 7.608606 6.886893 7.780739 38 H 6.924813 5.149730 7.760971 6.221516 7.457405 39 H 8.772282 6.956593 9.650658 8.027900 9.321820 40 H 11.142429 10.192731 12.370507 11.518845 12.544974 41 H 11.187984 9.439869 12.114745 10.514001 11.810261 42 H 9.236858 8.417058 10.346050 9.618858 10.521022 43 H 2.934365 4.300259 4.263920 5.301930 5.288490 44 H 9.791059 8.146155 10.496828 8.975712 10.125510 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236347 3.322808 0.000000 34 H 9.838701 2.599355 1.779409 0.000000 35 H 8.276777 3.058763 4.259719 4.719454 0.000000 36 H 10.007166 2.497070 4.737578 4.538246 1.776550 37 H 9.099200 2.478858 4.892901 4.857134 1.774753 38 H 8.622254 4.034566 2.556322 3.475378 3.465767 39 H 10.471537 4.284497 4.507679 4.623026 3.500542 40 H 13.903426 4.514608 6.141100 4.682142 6.489126 41 H 12.955072 5.776739 6.575487 6.169383 5.545292 42 H 11.799476 4.751288 3.639651 2.544300 6.733442 43 H 6.629450 5.160916 4.660313 5.261496 5.932032 44 H 11.106888 6.907155 4.771398 5.186526 7.116393 45 H 4.584846 6.835938 5.985166 7.040239 6.638658 46 H 4.601286 5.572655 4.242020 5.787988 3.924524 47 H 2.673354 8.952510 7.710846 9.048670 8.151768 48 H 2.675252 8.047984 6.473122 8.134735 6.157002 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968867 4.807084 0.000000 39 H 3.112105 4.660630 2.414692 0.000000 40 H 5.009925 6.209494 6.026391 4.947787 0.000000 41 H 4.499213 6.267739 4.753813 2.497872 4.296041 42 H 6.248833 7.041076 4.525616 5.267660 4.288052 43 H 6.833539 5.631229 6.633633 8.310240 9.343348 44 H 7.179920 8.307799 3.719958 4.594434 6.798877 45 H 7.953436 6.666625 7.480534 9.285836 11.195864 46 H 5.599689 5.074302 4.191430 5.927656 9.422307 47 H 9.703239 8.499321 8.807758 10.712413 13.282471 48 H 7.902898 7.329319 6.275586 7.992201 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.056018 0.000000 43 H 10.455579 7.577991 0.000000 44 H 5.572006 4.163240 9.349252 0.000000 45 H 11.632940 9.331662 2.300074 10.314386 0.000000 46 H 8.414623 7.799181 4.763073 7.314114 4.292613 47 H 13.168803 11.199345 4.723364 11.467274 2.457632 48 H 10.448753 9.981482 6.318060 8.883034 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629146 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530296804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108554680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2247 2091. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2539 2057. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000032 -0.000001771 -0.000001055 2 9 0.000000155 -0.000001284 -0.000000248 3 9 -0.000000394 0.000000862 -0.000000378 4 8 -0.000000062 0.000000788 0.000000105 5 7 -0.000000446 -0.000000330 0.000001565 6 7 -0.000000237 -0.000000265 -0.000000492 7 7 -0.000000144 0.000000673 0.000001829 8 7 0.000000217 -0.000000549 0.000002381 9 7 -0.000000332 0.000000969 0.000000440 10 6 0.000000097 0.000000183 0.000000036 11 6 0.000000267 -0.000000169 -0.000000930 12 6 0.000000201 -0.000000974 0.000000418 13 6 -0.000000017 0.000000225 0.000000055 14 6 -0.000000106 0.000000769 -0.000001504 15 6 0.000000324 -0.000000462 -0.000001191 16 6 0.000000323 -0.000000305 -0.000000316 17 6 -0.000000214 0.000001206 -0.000000233 18 6 0.000000102 -0.000000829 -0.000000806 19 6 -0.000000701 -0.000000189 -0.000000814 20 6 -0.000000218 0.000001318 -0.000000013 21 6 0.000000097 -0.000001100 0.000002115 22 6 0.000000050 -0.000001433 -0.000000867 23 6 0.000000666 0.000000733 0.000000093 24 6 0.000000111 -0.000000385 -0.000000467 25 6 0.000000252 0.000000202 0.000002446 26 6 -0.000000010 -0.000000771 -0.000000796 27 6 -0.000000108 0.000000542 0.000000107 28 6 -0.000000103 -0.000000381 -0.000000710 29 6 0.000000095 0.000000916 0.000000193 30 6 -0.000000111 0.000000246 0.000000165 31 6 0.000000360 0.000001056 0.000000108 32 1 0.000000009 -0.000000888 -0.000001083 33 1 0.000000094 -0.000000661 0.000000825 34 1 -0.000000009 -0.000001350 0.000000488 35 1 -0.000000096 0.000001045 -0.000001341 36 1 -0.000000134 0.000000866 -0.000001700 37 1 -0.000000002 0.000000322 -0.000002302 38 1 0.000000112 0.000000937 0.000000995 39 1 -0.000000123 0.000001676 0.000000237 40 1 0.000000171 -0.000000711 -0.000000435 41 1 -0.000000085 0.000002045 0.000000173 42 1 -0.000000053 -0.000001517 0.000001674 43 1 0.000000156 -0.000002131 -0.000000902 44 1 -0.000000127 0.000000792 0.000003155 45 1 0.000000110 -0.000001563 -0.000000867 46 1 -0.000000108 0.000000915 -0.000000064 47 1 0.000000055 -0.000000862 -0.000000498 48 1 -0.000000116 0.000001592 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000115 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 67 DE= 9.60D-11 DEPred=-4.26D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00152 0.00312 0.00329 0.00441 0.00592 Eigenvalues --- 0.00819 0.01059 0.01254 0.01497 0.01575 Eigenvalues --- 0.01806 0.01853 0.02002 0.02099 0.02108 Eigenvalues --- 0.02152 0.02164 0.02185 0.02203 0.02210 Eigenvalues --- 0.02214 0.02226 0.02242 0.02270 0.02271 Eigenvalues --- 0.02277 0.02288 0.02289 0.02361 0.02507 Eigenvalues --- 0.02526 0.02716 0.02912 0.03129 0.03866 Eigenvalues --- 0.04924 0.05110 0.05167 0.05550 0.05632 Eigenvalues --- 0.05699 0.05827 0.06399 0.06419 0.06927 Eigenvalues --- 0.08138 0.08183 0.08297 0.09363 0.12482 Eigenvalues --- 0.14263 0.14816 0.15504 0.15961 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16012 Eigenvalues --- 0.16025 0.16094 0.16122 0.16309 0.17134 Eigenvalues --- 0.17777 0.19329 0.20445 0.21935 0.22289 Eigenvalues --- 0.22766 0.23033 0.23348 0.23962 0.24087 Eigenvalues --- 0.24415 0.24693 0.24787 0.24966 0.25136 Eigenvalues --- 0.25235 0.25735 0.25930 0.26932 0.27484 Eigenvalues --- 0.28807 0.29619 0.29924 0.31192 0.31527 Eigenvalues --- 0.32313 0.32594 0.33324 0.34170 0.34517 Eigenvalues --- 0.34566 0.34684 0.34861 0.34923 0.35090 Eigenvalues --- 0.35476 0.35500 0.35510 0.35632 0.35666 Eigenvalues --- 0.35750 0.35794 0.35992 0.36077 0.36332 Eigenvalues --- 0.36869 0.40161 0.40845 0.42055 0.42522 Eigenvalues --- 0.43142 0.43528 0.45042 0.45886 0.46440 Eigenvalues --- 0.46802 0.46992 0.47257 0.47767 0.47885 Eigenvalues --- 0.48145 0.48882 0.50079 0.50689 0.52255 Eigenvalues --- 0.52894 0.53561 0.54800 0.56561 0.61245 Eigenvalues --- 0.63534 0.65294 1.27870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.02791483D-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: 0.42429 0.57571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 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0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14041 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.441613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751539 -1.717619 2.594849 2 9 0 -3.548877 -0.960039 1.777148 3 9 0 -6.994225 -0.946760 -1.385111 4 8 0 -0.814735 0.224322 -1.276521 5 7 0 -2.100886 2.015144 0.698653 6 7 0 1.550641 -1.061472 0.252422 7 7 0 -1.835329 2.723418 -0.423130 8 7 0 -3.641086 3.568948 0.632093 9 7 0 8.615206 1.016035 -1.665422 10 6 0 -1.510278 -0.227871 -0.142821 11 6 0 -0.881168 -1.590439 0.278618 12 6 0 -1.349917 0.812070 0.993752 13 6 0 -2.997595 -0.431977 -0.467436 14 6 0 -0.814175 -2.562922 -0.903314 15 6 0 0.483993 -1.421581 0.894126 16 6 0 -3.942756 -0.784138 0.493867 17 6 0 -3.470359 -0.264287 -1.768850 18 6 0 2.651105 -0.991333 1.079921 19 6 0 -5.287148 -0.962645 0.219560 20 6 0 -4.810690 -0.434004 -2.097296 21 6 0 -3.184532 2.525720 1.303086 22 6 0 2.406346 -1.310060 2.386938 23 6 0 -5.698083 -0.780103 -1.091655 24 6 0 3.944750 -0.575514 0.504436 25 6 0 -2.785571 3.642716 -0.415847 26 6 0 5.143222 -0.716480 1.214014 27 6 0 3.977282 -0.024128 -0.781783 28 6 0 6.345924 -0.306970 0.661222 29 6 0 5.175267 0.386791 -1.344833 30 6 0 6.365637 0.248598 -0.623055 31 6 0 7.609866 0.672974 -1.200392 32 1 0 -1.538174 -2.008887 1.046669 33 1 0 -0.293287 1.071676 1.084112 34 1 0 -1.708853 0.423942 1.946034 35 1 0 -0.148191 -2.172054 -1.673138 36 1 0 -1.807151 -2.710100 -1.334780 37 1 0 -0.434983 -3.531412 -0.568763 38 1 0 -0.996062 1.174838 -1.371542 39 1 0 -2.754139 -0.000370 -2.537225 40 1 0 -5.985243 -1.232214 1.001577 41 1 0 -5.166331 -0.301480 -3.111705 42 1 0 -3.592501 2.113113 2.214447 43 1 0 3.089849 -1.315514 3.222831 44 1 0 -2.856089 4.391349 -1.191416 45 1 0 5.145751 -1.161612 2.203027 46 1 0 3.049089 0.078051 -1.331626 47 1 0 7.270689 -0.420560 1.215383 48 1 0 5.193856 0.815653 -2.340353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442538 0.000000 3 F 8.742493 4.676589 0.000000 4 O 4.605633 4.266513 6.290415 0.000000 5 N 5.066105 3.480164 6.087670 2.960159 0.000000 6 N 2.560480 5.323548 8.701116 3.096117 4.795659 7 N 5.960109 4.620099 6.403891 2.831142 1.352985 8 N 7.148102 4.672405 5.975306 4.776775 2.188824 9 N 9.352007 12.795354 15.734850 9.471106 11.019152 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124046 6.368029 2.390864 3.829409 12 C 3.657726 2.930785 6.372652 2.405411 1.448595 13 C 5.008640 2.370847 4.132818 2.418723 2.855216 14 C 3.924684 4.151229 6.406023 2.812119 5.018029 15 C 1.746906 4.154129 7.832249 3.017847 4.304752 16 C 5.227038 1.353844 3.587265 3.733065 3.357142 17 C 6.243275 3.614462 3.609800 2.744716 3.627649 18 C 2.535912 6.239141 9.955440 4.363793 5.636106 19 C 6.532819 2.334024 2.342933 4.863088 4.387371 20 C 7.389337 4.108552 2.353286 4.132157 4.599859 21 C 5.930197 3.536665 5.813630 4.191270 1.341758 22 C 1.716892 5.996586 10.135635 5.113768 5.849994 23 C 7.487782 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610657 11.107178 5.144342 6.580194 25 C 7.092858 5.155309 6.302027 4.038609 2.088036 26 C 4.711249 8.713727 12.414754 6.525729 7.759154 27 C 4.967391 8.004194 11.026751 4.823891 6.579852 28 C 6.084898 9.978921 13.511343 7.437214 8.760263 29 C 6.286415 9.363301 12.242407 5.992595 7.731092 30 C 6.763062 10.272262 13.434863 7.210087 8.749263 31 C 8.194842 11.664048 14.694800 8.436883 9.985314 32 H 2.779296 2.382563 6.067138 3.302695 4.078062 33 H 3.339784 3.899619 7.421167 2.561738 2.075120 34 H 3.325774 2.308595 6.396133 3.350247 2.059509 35 H 4.385401 4.993808 6.960783 2.518771 5.193365 36 H 4.793110 3.972458 5.478836 3.098244 5.152579 37 H 3.834856 4.670289 7.097219 3.840660 5.928395 38 H 5.210824 4.581354 6.362336 0.972311 2.492480 39 H 6.448016 4.490700 4.494592 2.324037 3.867809 40 H 6.939624 2.571278 2.606877 5.834842 5.072014 41 H 8.342147 5.191410 2.595903 4.751921 5.411334 42 H 5.804300 3.104415 5.821629 4.844623 2.128883 43 H 2.454331 6.803606 11.093136 6.153133 6.663970 44 H 8.041783 6.158707 6.757004 4.640957 3.128744 45 H 4.446546 8.707386 12.660961 7.039564 8.054109 46 H 4.890846 7.367175 10.095607 3.866985 5.864862 47 H 6.788564 10.847563 14.509557 8.485255 9.696705 48 H 7.106888 9.825592 12.351838 6.130626 7.992972 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966991 2.255920 0.000000 9 N 7.609352 10.661714 12.728418 0.000000 10 C 3.196926 2.982337 4.422292 10.314604 0.000000 11 C 2.488813 4.473504 5.861857 10.037636 1.558840 12 C 3.531709 2.428256 3.602864 10.315837 1.548867 13 C 4.647678 3.362937 4.198863 11.763888 1.535951 14 C 3.030253 5.405434 6.924502 10.114493 2.552522 15 C 1.295839 4.929040 6.479994 8.866221 2.545058 16 C 5.505690 4.193456 4.365715 12.868783 2.575219 17 C 5.470968 3.662058 4.526298 12.153634 2.547002 18 C 1.378657 6.015532 7.783854 6.865634 4.403985 19 C 6.838582 5.090694 4.838909 14.168408 3.864707 20 C 6.810392 4.650260 4.984091 13.510878 3.841248 21 C 6.032720 2.199830 1.321740 12.260710 3.532143 22 C 2.313046 6.492860 7.965904 7.770603 4.786518 23 C 7.377650 5.257609 5.110459 14.436952 4.329314 24 C 2.455896 6.719572 8.645101 5.390220 5.504283 25 C 6.432628 1.322165 1.354816 11.765993 4.084404 26 C 3.735012 7.950680 9.791199 4.831918 6.807996 27 C 2.834475 6.439261 8.541005 4.834573 5.528390 28 C 4.871460 8.791585 10.712793 3.509026 7.897636 29 C 4.217417 7.447001 9.579271 3.511681 6.820496 30 C 5.066254 8.568579 10.617656 2.595391 7.904915 31 C 6.467857 9.696400 11.761317 1.159592 9.225346 32 H 3.327041 4.964203 5.975479 10.936029 2.141887 33 H 2.939745 2.716233 4.201005 9.323320 2.162233 34 H 3.962206 3.304016 3.918039 10.953510 2.197181 35 H 2.797714 5.326781 7.104471 9.325293 2.824359 36 H 4.063491 5.509539 6.830692 11.073344 2.769542 37 H 3.273783 6.411324 7.882656 10.187632 3.500153 38 H 3.758197 2.000488 4.091756 9.617072 1.934365 39 H 5.238244 3.568281 4.855027 11.447931 2.707789 40 H 7.574955 5.907503 5.355628 15.011350 4.726909 41 H 7.550673 5.241566 5.596661 13.919711 4.710246 42 H 6.354482 3.227528 2.150735 12.856325 3.920787 43 H 3.355149 7.339168 8.710647 7.736971 5.802737 44 H 7.158016 2.101002 2.148895 11.966956 4.924221 45 H 4.091418 8.409854 10.102204 5.634196 7.118820 46 H 2.460298 5.628577 7.797499 5.654458 4.721724 47 H 5.835838 9.771842 11.632851 3.488634 8.887476 48 H 4.849649 7.531584 9.719684 3.493040 7.131865 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908509 3.081921 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173291 3.085544 1.393359 3.860597 4.490284 17 C 3.557347 3.645105 1.394742 3.617760 4.905882 18 C 3.671236 4.389518 5.883452 4.290837 2.217207 19 C 4.450873 4.387570 2.448597 4.881518 5.828527 20 C 4.735341 4.804605 2.437983 4.682950 6.160973 21 C 4.826778 2.529446 3.452198 6.031672 5.404305 22 C 3.915530 4.533643 6.174226 4.771496 2.436466 23 C 5.073161 5.078433 2.793470 5.202545 6.524790 24 C 4.936655 5.495300 7.011512 5.345925 3.583926 25 C 5.612036 3.472842 4.080532 6.529469 6.168726 26 C 6.158900 6.674267 8.317519 6.586578 4.723125 27 C 5.213667 5.677218 6.993859 5.423864 4.118812 28 C 7.350138 7.783880 9.412270 7.668383 5.971501 29 C 6.574606 6.944629 8.260501 6.690976 5.503744 30 C 7.530688 7.903248 9.389223 7.715756 6.299608 31 C 8.911126 9.225580 10.690012 9.029049 7.717009 32 H 1.093918 2.827726 2.628511 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175103 2.618510 34 H 2.742821 1.089183 2.866756 4.223811 3.053038 35 H 2.164460 4.178689 3.549745 1.090386 2.748401 36 H 2.171207 4.246977 2.712801 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726893 38 H 3.222265 2.418973 2.721286 3.771362 3.750361 39 H 3.737020 3.885833 2.128282 3.605523 4.927424 40 H 5.167454 5.066104 3.424094 5.669157 6.472900 41 H 5.614119 5.714874 3.422368 5.378883 7.016230 42 H 4.981471 2.865658 3.744849 6.269356 5.554738 43 H 4.951056 5.404344 7.173262 5.815712 3.496370 44 H 6.468625 4.455867 4.879411 7.253571 7.021096 45 H 6.341214 6.895758 8.601036 6.865402 4.848999 46 H 4.563296 5.029654 6.129384 4.699255 3.712490 47 H 8.288481 8.711105 10.405271 8.628071 6.867641 48 H 7.039475 7.344197 8.494955 7.041042 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790908 0.000000 19 C 1.383654 2.782481 7.984792 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490688 4.159644 6.817193 4.214703 4.792386 22 C 6.646158 7.273231 1.367401 8.000505 8.541747 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890272 7.761994 1.475672 9.244402 9.134921 25 C 4.665157 4.190970 7.298574 5.279298 4.852631 26 C 9.114724 9.126650 2.510811 10.480561 10.494043 27 C 8.058033 7.516604 2.481970 9.365531 8.895338 28 C 10.301098 10.112689 3.780918 11.659902 11.493285 29 C 9.374980 8.680470 3.761655 10.664447 10.047848 30 C 10.420030 9.915781 4.270281 11.745829 11.293787 31 C 11.766765 11.134316 5.706054 13.077632 12.502002 32 H 2.754563 3.834595 4.311216 3.979137 4.803555 33 H 4.136552 4.474146 3.595201 5.461186 5.726723 34 H 2.925503 4.168565 4.665018 4.208031 5.167784 35 H 4.584861 3.832172 4.099939 5.608374 4.993960 36 H 3.407945 2.989428 5.353597 4.192845 3.844905 37 H 4.580521 4.618206 4.323668 5.546488 5.574690 38 H 4.000042 2.889824 4.899368 5.051124 4.203151 39 H 3.348824 1.083062 6.578938 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387792 4.640432 7.064514 4.038773 5.153923 43 H 7.562219 8.310132 2.211256 8.906078 9.565529 44 H 5.550377 4.731354 8.028787 6.046996 5.284422 45 H 9.255522 9.529867 2.741098 10.621634 10.869817 46 H 7.277479 6.543055 2.667871 8.542955 7.913570 47 H 11.242515 11.149000 4.656682 12.608917 12.527320 48 H 9.698959 8.749943 4.629152 10.934667 10.085220 21 22 23 24 25 21 C 0.000000 22 C 6.866284 0.000000 23 C 4.793871 8.835340 0.000000 24 C 7.815508 2.539696 9.776175 0.000000 25 C 2.088440 7.703350 5.338612 7.996099 0.000000 26 C 8.937074 3.036211 11.083955 1.399896 9.193737 27 C 7.882892 3.763276 9.709800 1.399801 7.701677 28 C 9.963218 4.416396 12.180087 2.421225 10.007212 29 C 9.026225 4.946952 10.938715 2.420743 8.650954 30 C 10.005050 5.212048 12.116565 2.794832 9.762559 31 C 11.234727 6.624045 13.387485 4.230630 10.839741 32 H 4.831036 4.224206 4.836030 5.693069 5.969553 33 H 3.243684 3.828582 6.113499 4.583691 3.882216 34 H 2.647354 4.487318 5.156669 5.919489 4.135011 35 H 6.336116 4.873696 5.751257 4.903359 6.507542 36 H 6.022403 5.793519 4.350098 6.404963 6.493075 37 H 6.910333 4.663017 5.961824 5.391767 7.550944 38 H 3.710515 5.645996 5.099915 5.567285 3.194701 39 H 4.616749 7.252122 3.371122 7.379540 4.215840 40 H 4.696484 8.505532 2.160668 9.964095 6.000995 41 H 5.604550 9.412638 2.142998 9.806293 5.337823 42 H 1.080399 6.908982 4.871805 8.183093 3.147900 43 H 7.603181 1.079780 9.804550 2.944169 8.505562 44 H 3.132249 8.544232 5.901763 8.590521 1.080246 45 H 9.154230 2.749582 11.339719 2.161279 9.635660 46 H 7.196584 4.020906 8.792442 2.144872 6.898459 47 H 10.862776 5.081887 13.177281 3.404603 10.968112 48 H 9.294964 5.885247 11.078809 3.404178 8.681431 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807303 6.140257 8.074904 7.518567 8.387755 33 H 5.724510 4.787495 6.794014 6.022784 6.923377 34 H 6.984794 6.322490 8.189286 7.630354 8.475161 35 H 6.201080 4.735781 7.148517 5.915630 7.027957 36 H 7.666718 6.401556 8.731076 7.638390 8.720947 37 H 6.497577 5.640434 7.608586 6.886908 7.780736 38 H 6.924811 5.149708 7.760969 6.221499 7.457397 39 H 8.772282 6.956592 9.650658 8.027900 9.321821 40 H 11.142435 10.192731 12.370513 11.518846 12.544978 41 H 11.187983 9.439869 12.114744 10.514001 11.810261 42 H 9.236900 8.417055 10.346091 9.618858 10.521043 43 H 2.934371 4.300250 4.263921 5.301921 5.288485 44 H 9.791067 8.146115 10.496833 8.975673 10.125495 45 H 1.084572 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236368 3.322802 0.000000 34 H 9.838726 2.599354 1.779409 0.000000 35 H 8.276781 3.058763 4.259726 4.719456 0.000000 36 H 10.007170 2.497069 4.737579 4.538240 1.776550 37 H 9.099198 2.478858 4.892903 4.857137 1.774753 38 H 8.622248 4.034567 2.556320 3.475374 3.465766 39 H 10.471538 4.284508 4.507678 4.623016 3.500546 40 H 13.903431 4.514608 6.141098 4.682133 6.489113 41 H 12.955072 5.776750 6.575485 6.169369 5.545292 42 H 11.799498 4.751299 3.639651 2.544303 6.733443 43 H 6.629445 5.160915 4.660302 5.261507 5.932038 44 H 11.106872 6.907166 4.771394 5.186527 7.116392 45 H 4.584847 6.835927 5.985206 7.040286 6.638635 46 H 4.601286 5.572664 4.242000 5.787980 3.924564 47 H 2.673355 8.952503 7.710885 9.048713 8.151752 48 H 2.675252 8.047991 6.473117 8.134737 6.157030 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807084 0.000000 39 H 3.112121 4.660642 2.414698 0.000000 40 H 5.009907 6.209483 6.026402 4.947787 0.000000 41 H 4.499223 6.267749 4.753822 2.497872 4.296042 42 H 6.248830 7.041083 4.525613 5.267642 4.288062 43 H 6.833543 5.631237 6.633611 8.310238 9.343351 44 H 7.179931 8.307803 3.719958 4.594431 6.798918 45 H 7.953411 6.666586 7.480536 9.285835 11.195870 46 H 5.599721 5.074342 4.191395 5.927654 9.422303 47 H 9.703222 8.499291 8.807761 10.712414 13.282479 48 H 7.902924 7.329346 6.275563 7.992201 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055997 0.000000 43 H 10.455579 7.578003 0.000000 44 H 5.572017 4.163240 9.349227 0.000000 45 H 11.632938 9.331721 2.300091 10.314410 0.000000 46 H 8.414622 7.799156 4.763062 7.314050 4.292613 47 H 13.168802 11.199399 4.723369 11.467292 2.457633 48 H 10.448753 9.981467 6.318048 8.882976 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524197708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102455943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000001765 -0.000001129 2 9 0.000000079 -0.000001201 -0.000000460 3 9 -0.000000062 0.000000880 -0.000000279 4 8 -0.000000027 0.000000819 0.000000208 5 7 -0.000000075 -0.000000503 0.000001798 6 7 -0.000000057 -0.000000093 -0.000000786 7 7 0.000000178 0.000000358 0.000001745 8 7 0.000000148 -0.000000708 0.000002637 9 7 0.000000048 0.000001159 0.000000344 10 6 -0.000000047 0.000000082 -0.000000098 11 6 0.000000042 -0.000000272 -0.000000939 12 6 0.000000049 -0.000000743 0.000000626 13 6 -0.000000042 0.000000295 -0.000000126 14 6 -0.000000038 0.000000579 -0.000001619 15 6 0.000000057 -0.000000600 -0.000000852 16 6 0.000000041 -0.000000355 -0.000000237 17 6 -0.000000080 0.000001138 0.000000002 18 6 0.000000004 -0.000000734 -0.000000666 19 6 0.000000037 -0.000000173 -0.000000284 20 6 -0.000000030 0.000001378 -0.000000046 21 6 -0.000000157 -0.000000713 0.000001820 22 6 0.000000076 -0.000001661 -0.000000805 23 6 -0.000000085 0.000000706 -0.000000279 24 6 0.000000061 -0.000000330 -0.000000463 25 6 -0.000000204 0.000000346 0.000002638 26 6 0.000000204 -0.000000773 -0.000000540 27 6 0.000000010 0.000000541 -0.000000277 28 6 0.000000023 -0.000000279 -0.000000612 29 6 0.000000263 0.000000831 0.000000218 30 6 0.000000171 0.000000499 -0.000000174 31 6 -0.000000651 0.000000596 0.000000471 32 1 0.000000031 -0.000000703 -0.000001191 33 1 0.000000109 -0.000000716 0.000000787 34 1 0.000000069 -0.000001324 0.000000454 35 1 -0.000000071 0.000001093 -0.000001362 36 1 -0.000000033 0.000000881 -0.000001653 37 1 -0.000000027 0.000000375 -0.000002257 38 1 -0.000000063 0.000000905 0.000000909 39 1 -0.000000090 0.000001653 0.000000201 40 1 0.000000031 -0.000000687 -0.000000497 41 1 -0.000000132 0.000002022 0.000000080 42 1 0.000000150 -0.000001471 0.000001551 43 1 0.000000148 -0.000002177 -0.000000953 44 1 -0.000000044 0.000000740 0.000003085 45 1 0.000000067 -0.000001409 -0.000000900 46 1 -0.000000077 0.000000805 -0.000000035 47 1 -0.000000022 -0.000000749 -0.000000477 48 1 -0.000000134 0.000001458 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000084 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 68 DE= -6.91D-11 DEPred=-5.44D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00156 0.00299 0.00322 0.00552 0.00608 Eigenvalues --- 0.00912 0.01061 0.01279 0.01502 0.01604 Eigenvalues --- 0.01802 0.01851 0.02007 0.02098 0.02107 Eigenvalues --- 0.02153 0.02163 0.02180 0.02204 0.02209 Eigenvalues --- 0.02214 0.02224 0.02242 0.02269 0.02277 Eigenvalues --- 0.02282 0.02288 0.02291 0.02370 0.02507 Eigenvalues --- 0.02526 0.02739 0.02911 0.03132 0.03864 Eigenvalues --- 0.04936 0.05164 0.05220 0.05582 0.05632 Eigenvalues --- 0.05699 0.05786 0.06173 0.06357 0.06837 Eigenvalues --- 0.08102 0.08200 0.08287 0.09369 0.12478 Eigenvalues --- 0.14123 0.14881 0.15646 0.15971 0.15975 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16026 0.16117 0.16121 0.16332 0.17125 Eigenvalues --- 0.18012 0.19423 0.20274 0.21861 0.22182 Eigenvalues --- 0.22782 0.22845 0.23369 0.24068 0.24116 Eigenvalues --- 0.24498 0.24725 0.24809 0.24969 0.25118 Eigenvalues --- 0.25289 0.25741 0.25921 0.26920 0.27477 Eigenvalues --- 0.28712 0.29560 0.29672 0.31209 0.31583 Eigenvalues --- 0.32154 0.32624 0.33385 0.34160 0.34517 Eigenvalues --- 0.34565 0.34693 0.34851 0.34912 0.35104 Eigenvalues --- 0.35465 0.35496 0.35505 0.35633 0.35664 Eigenvalues --- 0.35762 0.35781 0.35993 0.36074 0.36327 Eigenvalues --- 0.36867 0.39981 0.40966 0.42052 0.42539 Eigenvalues --- 0.43051 0.43554 0.44881 0.45907 0.46545 Eigenvalues --- 0.46833 0.47065 0.47495 0.47782 0.47936 Eigenvalues --- 0.48110 0.49009 0.50116 0.50665 0.52444 Eigenvalues --- 0.52853 0.53664 0.54969 0.56648 0.61319 Eigenvalues --- 0.63505 0.65292 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.69394938D-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: 0.50779 0.49221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 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0.00000 -2.99250 D43 1.20685 0.00000 0.00000 -0.00000 0.00000 1.20686 D44 -0.89938 0.00000 0.00000 -0.00000 0.00000 -0.89938 D45 -0.88365 0.00000 0.00000 -0.00000 0.00000 -0.88365 D46 -2.96748 0.00000 0.00000 -0.00000 0.00000 -2.96748 D47 1.20947 0.00000 0.00000 -0.00000 0.00000 1.20947 D48 -3.05923 0.00000 0.00000 -0.00001 -0.00000 -3.05923 D49 0.07891 0.00000 0.00000 -0.00001 -0.00000 0.07891 D50 1.16216 -0.00000 0.00000 -0.00001 -0.00000 1.16215 D51 -1.98288 -0.00000 0.00000 -0.00001 -0.00000 -1.98289 D52 -0.95618 0.00000 0.00000 -0.00001 -0.00000 -0.95619 D53 2.18196 0.00000 0.00000 -0.00001 -0.00000 2.18196 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 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0.00309 0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 0.00000 0.00000 -0.00000 0.00000 -3.13671 D81 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 -0.00000 0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00000 -3.12286 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93295 -0.00000 -0.00002 -0.00000 -0.00003 -2.93298 D90 0.21047 -0.00000 -0.00002 -0.00000 -0.00003 0.21045 D91 0.22422 -0.00000 -0.00002 -0.00000 -0.00003 0.22419 D92 -2.91554 -0.00000 -0.00002 -0.00000 -0.00003 -2.91557 D93 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11734 -0.00000 -0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.888633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717614 2.594852 2 9 0 -3.548881 -0.960051 1.777143 3 9 0 -6.994218 -0.946755 -1.385128 4 8 0 -0.814731 0.224336 -1.276508 5 7 0 -2.100894 2.015145 0.698669 6 7 0 1.550644 -1.061468 0.252424 7 7 0 -1.835325 2.723430 -0.423104 8 7 0 -3.641115 3.568926 0.632090 9 7 0 8.615209 1.016015 -1.665440 10 6 0 -1.510277 -0.227865 -0.142813 11 6 0 -0.881166 -1.590434 0.278623 12 6 0 -1.349923 0.812071 0.993766 13 6 0 -2.997592 -0.431972 -0.467435 14 6 0 -0.814174 -2.562914 -0.903311 15 6 0 0.483996 -1.421576 0.894129 16 6 0 -3.942756 -0.784141 0.493862 17 6 0 -3.470352 -0.264273 -1.768850 18 6 0 2.651109 -0.991330 1.079922 19 6 0 -5.287146 -0.962650 0.219549 20 6 0 -4.810682 -0.433989 -2.097302 21 6 0 -3.184560 2.525700 1.303084 22 6 0 2.406351 -1.310057 2.386938 23 6 0 -5.698077 -0.780098 -1.091666 24 6 0 3.944754 -0.575515 0.504433 25 6 0 -2.785580 3.642714 -0.415834 26 6 0 5.143223 -0.716454 1.214021 27 6 0 3.977288 -0.024160 -0.781799 28 6 0 6.345924 -0.306949 0.661225 29 6 0 5.175274 0.386753 -1.344853 30 6 0 6.365640 0.248587 -0.623065 31 6 0 7.609869 0.672957 -1.200407 32 1 0 -1.538171 -2.008882 1.046674 33 1 0 -0.293294 1.071681 1.084131 34 1 0 -1.708861 0.423937 1.946045 35 1 0 -0.148189 -2.172045 -1.673135 36 1 0 -1.807150 -2.710091 -1.334778 37 1 0 -0.434982 -3.531405 -0.568763 38 1 0 -0.996054 1.174853 -1.371521 39 1 0 -2.754130 -0.000348 -2.537220 40 1 0 -5.985244 -1.232225 1.001562 41 1 0 -5.166320 -0.301458 -3.111711 42 1 0 -3.592541 2.113080 2.214434 43 1 0 3.089855 -1.315514 3.222831 44 1 0 -2.856094 4.391352 -1.191398 45 1 0 5.145751 -1.161560 2.203046 46 1 0 3.049098 0.077999 -1.331649 47 1 0 7.270688 -0.420518 1.215394 48 1 0 5.193864 0.815590 -2.340384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605629 4.266512 6.290415 0.000000 5 N 5.066103 3.480166 6.087667 2.960158 0.000000 6 N 2.560480 5.323551 8.701115 3.096114 4.795666 7 N 5.960103 4.620106 6.403899 2.831145 1.352985 8 N 7.148105 4.672396 5.975270 4.776764 2.188824 9 N 9.352008 12.795362 15.734842 9.471103 11.019172 10 C 3.850974 2.894517 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390864 3.829409 12 C 3.657725 2.930787 6.372651 2.405412 1.448594 13 C 5.008643 2.370847 4.132818 2.418723 2.855214 14 C 3.924685 4.151220 6.406018 2.812123 5.018028 15 C 1.746906 4.154132 7.832251 3.017844 4.304755 16 C 5.227044 1.353844 3.587264 3.733065 3.357142 17 C 6.243277 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239148 9.955440 4.363788 5.636114 19 C 6.532826 2.334025 2.342933 4.863088 4.387370 20 C 7.389341 4.108552 2.353286 4.132157 4.599854 21 C 5.930202 3.536654 5.813599 4.191261 1.341758 22 C 1.716892 5.996594 10.135639 5.113762 5.849998 23 C 7.487788 3.589080 1.339357 4.989001 4.894733 24 C 3.983822 7.610665 11.107177 5.144337 6.580206 25 C 7.092855 5.155309 6.302015 4.038604 2.088036 26 C 4.711249 8.713732 12.414754 6.525721 7.759153 27 C 4.967393 8.004205 11.026747 4.823892 6.579883 28 C 6.084898 9.978927 13.511340 7.437207 8.760266 29 C 6.286416 9.363312 12.242402 5.992596 7.731123 30 C 6.763063 10.272270 13.434858 7.210083 8.749281 31 C 8.194842 11.664056 14.694793 8.436879 9.985333 32 H 2.779297 2.382559 6.067143 3.302696 4.078058 33 H 3.339780 3.899621 7.421166 2.561738 2.075120 34 H 3.325776 2.308598 6.396133 3.350247 2.059509 35 H 4.385401 4.993801 6.960775 2.518775 5.193368 36 H 4.793112 3.972445 5.478829 3.098249 5.152576 37 H 3.834859 4.670278 7.097214 3.840664 5.928394 38 H 5.210814 4.581356 6.362341 0.972311 2.492479 39 H 6.448017 4.490700 4.494592 2.324037 3.867804 40 H 6.939632 2.571279 2.606877 5.834842 5.072015 41 H 8.342150 5.191410 2.595902 4.751921 5.411328 42 H 5.804310 3.104394 5.821585 4.844612 2.128883 43 H 2.454331 6.803615 11.093142 6.153127 6.663975 44 H 8.041779 6.158709 6.756996 4.640952 3.128744 45 H 4.446545 8.707389 12.660963 7.039555 8.054096 46 H 4.890848 7.367188 10.095602 3.866992 5.864908 47 H 6.788564 10.847567 14.509555 8.485246 9.696701 48 H 7.106890 9.825605 12.351831 6.130630 7.993014 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609351 10.661723 12.728452 0.000000 10 C 3.196927 2.982341 4.422280 10.314606 0.000000 11 C 2.488813 4.473506 5.861847 10.037634 1.558840 12 C 3.531717 2.428256 3.602863 10.315853 1.548867 13 C 4.647678 3.362944 4.198841 11.763887 1.535951 14 C 3.030251 5.405439 6.924486 10.114486 2.552523 15 C 1.295839 4.929039 6.479994 8.866221 2.545058 16 C 5.505692 4.193465 4.365695 12.868785 2.575219 17 C 5.470966 3.662064 4.526266 12.153626 2.547002 18 C 1.378657 6.015532 7.783866 6.865634 4.403986 19 C 6.838583 5.090702 4.838883 14.168408 3.864707 20 C 6.810389 4.650267 4.984054 13.510868 3.841248 21 C 6.032729 2.199831 1.321740 12.260744 3.532133 22 C 2.313046 6.492855 7.965916 7.770605 4.786518 23 C 7.377649 5.257617 5.110425 14.436946 4.329314 24 C 2.455896 6.719574 8.645120 5.390220 5.504285 25 C 6.432631 1.322165 1.354816 11.766013 4.084399 26 C 3.735015 7.950668 9.791207 4.831918 6.807994 27 C 2.834472 6.439285 8.541043 4.834573 5.528397 28 C 4.871461 8.791576 10.712806 3.509025 7.897634 29 C 4.217414 7.447025 9.579313 3.511681 6.820502 30 C 5.066253 8.568586 10.617684 2.595390 7.904917 31 C 6.467856 9.696408 11.761348 1.159592 9.225348 32 H 3.327041 4.964204 5.975467 10.936028 2.141887 33 H 2.939756 2.716227 4.201009 9.323340 2.162234 34 H 3.962215 3.304016 3.918040 10.953529 2.197182 35 H 2.797712 5.326788 7.104459 9.325285 2.824359 36 H 4.063489 5.509545 6.830670 11.073336 2.769542 37 H 3.273781 6.411328 7.882642 10.187624 3.500153 38 H 3.758191 2.000491 4.091747 9.617068 1.934365 39 H 5.238241 3.568284 4.854996 11.447919 2.707789 40 H 7.574957 5.907513 5.355605 15.011353 4.726909 41 H 7.550670 5.241572 5.596621 13.919697 4.710246 42 H 6.354494 3.227528 2.150735 12.856366 3.920773 43 H 3.355150 7.339163 8.710663 7.736973 5.802737 44 H 7.158017 2.101002 2.148895 11.966971 4.924217 45 H 4.091423 8.409829 10.102198 5.634195 7.118816 46 H 2.460292 5.628619 7.797551 5.654457 4.721735 47 H 5.835840 9.771824 11.632856 3.488634 8.887473 48 H 4.849645 7.531621 9.719738 3.493039 7.131874 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860589 4.490286 17 C 3.557349 3.645104 1.394742 3.617761 4.905882 18 C 3.671236 4.389526 5.883453 4.290836 2.217207 19 C 4.450872 4.387570 2.448597 4.881510 5.828529 20 C 4.735343 4.804604 2.437983 4.682949 6.160974 21 C 4.826769 2.529446 3.452177 6.031658 5.404307 22 C 3.915530 4.533647 6.174228 4.771496 2.436466 23 C 5.073162 5.078433 2.793470 5.202540 6.524792 24 C 4.936655 5.495311 7.011512 5.345923 3.583926 25 C 5.612032 3.472841 4.080524 6.529463 6.168725 26 C 6.158903 6.674268 8.317518 6.586584 4.723127 27 C 5.213664 5.677243 6.993861 5.423850 4.118810 28 C 7.350140 7.783884 9.412269 7.668387 5.971502 29 C 6.574603 6.944654 8.260503 6.690962 5.503742 30 C 7.530687 7.903263 9.389223 7.715750 6.299608 31 C 8.911125 9.225595 10.690011 9.029043 7.717008 32 H 1.093918 2.827723 2.628513 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175107 2.618513 34 H 2.742821 1.089183 2.866757 4.223810 3.053042 35 H 2.164460 4.178692 3.549741 1.090386 2.748400 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726894 38 H 3.222264 2.418970 2.721289 3.771366 3.750355 39 H 3.737023 3.885831 2.128281 3.605528 4.927424 40 H 5.167453 5.066104 3.424095 5.669148 6.472902 41 H 5.614122 5.714873 3.422368 5.378883 7.016230 42 H 4.981459 2.865657 3.744820 6.269336 5.554742 43 H 4.951056 5.404348 7.173265 5.815711 3.496370 44 H 6.468621 4.455866 4.879406 7.253568 7.021094 45 H 6.341220 6.895749 8.601035 6.865417 4.849003 46 H 4.563290 5.029692 6.129388 4.699230 3.712487 47 H 8.288484 8.711103 10.405269 8.628080 6.867643 48 H 7.039470 7.344230 8.494957 7.041021 6.135946 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490667 4.159616 6.817209 4.214677 4.792354 22 C 6.646164 7.273231 1.367401 8.000511 8.541749 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761990 1.475672 9.244405 9.134917 25 C 4.665153 4.190956 7.298578 5.279292 4.852616 26 C 9.114726 9.126646 2.510812 10.480563 10.494040 27 C 8.058039 7.516600 2.481970 9.365533 8.895332 28 C 10.301100 10.112684 3.780919 11.659904 11.493279 29 C 9.374984 8.680464 3.761656 10.664449 10.047841 30 C 10.420033 9.915775 4.270281 11.745830 11.293779 31 C 11.766768 11.134308 5.706054 13.077633 12.501993 32 H 2.754563 3.834600 4.311216 3.979139 4.803561 33 H 4.136552 4.474144 3.595211 5.461187 5.726722 34 H 2.925505 4.168564 4.665028 4.208032 5.167783 35 H 4.584854 3.832169 4.099936 5.608366 4.993955 36 H 3.407934 2.989429 5.353596 4.192834 3.844904 37 H 4.580514 4.618207 4.323667 5.546480 5.574690 38 H 4.000046 2.889828 4.899359 5.051129 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387759 4.640397 7.064535 4.038733 5.153881 43 H 7.562225 8.310133 2.211256 8.906086 9.565531 44 H 5.550375 4.731343 8.028788 6.046993 5.284411 45 H 9.255524 9.529864 2.741099 10.621637 10.869816 46 H 7.277486 6.543052 2.667871 8.542958 7.913564 47 H 11.242515 11.148994 4.656682 12.608918 12.527315 48 H 9.698964 8.749937 4.629153 10.934668 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793840 8.835344 0.000000 24 C 7.815529 2.539697 9.776174 0.000000 25 C 2.088440 7.703351 5.338601 7.996108 0.000000 26 C 8.937084 3.036210 11.083955 1.399896 9.193731 27 C 7.882931 3.763279 9.709797 1.399801 7.701707 28 C 9.963233 4.416395 12.180085 2.421225 10.007211 29 C 9.026266 4.946955 10.938711 2.420743 8.650986 30 C 10.005080 5.212050 12.116561 2.794832 9.762575 31 C 11.234759 6.624046 13.387480 4.230630 10.839759 32 H 4.831023 4.224207 4.836034 5.693069 5.969548 33 H 3.243691 3.828585 6.113498 4.583706 3.882215 34 H 2.647356 4.487326 5.156669 5.919503 4.135011 35 H 6.336106 4.873694 5.751250 4.903356 6.507538 36 H 6.022382 5.793519 4.350091 6.404960 6.493067 37 H 6.910319 4.663017 5.961819 5.391764 7.550939 38 H 3.710507 5.645986 5.099920 5.567277 3.194696 39 H 4.616723 7.252120 3.371122 7.379534 4.215824 40 H 4.696462 8.505540 2.160668 9.964099 6.000991 41 H 5.604517 9.412638 2.142998 9.806287 5.337805 42 H 1.080399 6.909004 4.871762 8.183121 3.147900 43 H 7.603199 1.079780 9.804556 2.944170 8.505566 44 H 3.132249 8.544231 5.901755 8.590526 1.080246 45 H 9.154228 2.749578 11.339720 2.161279 9.635642 46 H 7.196635 4.020910 8.792440 2.144872 6.898506 47 H 10.862785 5.081886 13.177279 3.404603 10.968103 48 H 9.295016 5.885251 11.078804 3.404179 8.681478 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807306 6.140255 8.074906 7.518565 8.387755 33 H 5.724511 4.787529 6.794019 6.022817 6.923396 34 H 6.984798 6.322517 8.189293 7.630380 8.475178 35 H 6.201086 4.735763 7.148520 5.915613 7.027950 36 H 7.666724 6.401542 8.731079 7.638376 8.720941 37 H 6.497588 5.640415 7.608592 6.886889 7.780729 38 H 6.924796 5.149712 7.760956 6.221502 7.457392 39 H 8.772275 6.956584 9.650650 8.027890 9.321811 40 H 11.142439 10.192735 12.370517 11.518850 12.544982 41 H 11.187978 9.439860 12.114737 10.513989 11.810250 42 H 9.236919 8.417098 10.346115 9.618904 10.521080 43 H 2.934368 4.300255 4.263920 5.301926 5.288488 44 H 9.791057 8.146142 10.496827 8.975702 10.125506 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236387 3.322799 0.000000 34 H 9.838744 2.599349 1.779409 0.000000 35 H 8.276773 3.058763 4.259733 4.719458 0.000000 36 H 10.007163 2.497069 4.737581 4.538237 1.776550 37 H 9.099190 2.478858 4.892906 4.857135 1.774753 38 H 8.622243 4.034567 2.556314 3.475373 3.465771 39 H 10.471527 4.284514 4.507675 4.623015 3.500548 40 H 13.903434 4.514608 6.141099 4.682134 6.489104 41 H 12.955059 5.776757 6.575483 6.169369 5.545289 42 H 11.799537 4.751282 3.639661 2.544305 6.733428 43 H 6.629448 5.160916 4.660304 5.261516 5.932037 44 H 11.106886 6.907162 4.771393 5.186528 7.116389 45 H 4.584847 6.835932 5.985194 7.040281 6.638649 46 H 4.601286 5.572659 4.242049 5.788016 3.924532 47 H 2.673355 8.952506 7.710882 9.048715 8.151760 48 H 2.675251 8.047987 6.473159 8.134769 6.157005 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807087 0.000000 39 H 3.112129 4.660647 2.414701 0.000000 40 H 5.009894 6.209473 6.026406 4.947787 0.000000 41 H 4.499225 6.267751 4.753827 2.497873 4.296042 42 H 6.248800 7.041064 4.525604 5.267611 4.288025 43 H 6.833543 5.631237 6.633600 8.310235 9.343361 44 H 7.179926 8.307800 3.719955 4.594417 6.798917 45 H 7.953426 6.666609 7.480516 9.285831 11.195875 46 H 5.599696 5.074308 4.191411 5.927646 9.422309 47 H 9.703229 8.499305 8.807744 10.712405 13.282482 48 H 7.902902 7.329318 6.275575 7.992190 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055955 0.000000 43 H 10.455580 7.578030 0.000000 44 H 5.572003 4.163240 9.349227 0.000000 45 H 11.632937 9.331728 2.300081 10.314388 0.000000 46 H 8.414612 7.799207 4.763069 7.314094 4.292613 47 H 13.168795 11.199417 4.723366 11.467277 2.457632 48 H 10.448739 9.981521 6.318055 8.883021 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526905380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105163105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000063 -0.000001718 -0.000001090 2 9 0.000000047 -0.000001222 -0.000000330 3 9 -0.000000066 0.000000888 -0.000000287 4 8 -0.000000026 0.000000775 0.000000315 5 7 0.000000097 -0.000000431 0.000001263 6 7 0.000000014 -0.000000224 -0.000000573 7 7 -0.000000266 0.000000224 0.000002015 8 7 -0.000000069 -0.000000261 0.000002532 9 7 -0.000000089 0.000001103 0.000000393 10 6 0.000000046 0.000000068 -0.000000030 11 6 0.000000028 -0.000000192 -0.000001005 12 6 0.000000129 -0.000000702 0.000000691 13 6 0.000000044 0.000000308 -0.000000064 14 6 -0.000000027 0.000000618 -0.000001560 15 6 0.000000073 -0.000000601 -0.000000990 16 6 0.000000009 -0.000000372 -0.000000328 17 6 -0.000000113 0.000001178 -0.000000016 18 6 0.000000079 -0.000000707 -0.000000769 19 6 -0.000000122 -0.000000182 -0.000000476 20 6 -0.000000146 0.000001354 0.000000019 21 6 0.000000117 -0.000000942 0.000001903 22 6 0.000000129 -0.000001563 -0.000000968 23 6 0.000000087 0.000000701 -0.000000174 24 6 -0.000000003 -0.000000357 -0.000000482 25 6 0.000000198 0.000000156 0.000002640 26 6 -0.000000021 -0.000000813 -0.000000672 27 6 -0.000000068 0.000000496 -0.000000007 28 6 0.000000032 -0.000000481 -0.000000429 29 6 -0.000000109 0.000000931 0.000000118 30 6 -0.000000033 0.000000391 0.000000021 31 6 0.000000072 0.000000852 0.000000149 32 1 0.000000067 -0.000000742 -0.000001218 33 1 0.000000005 -0.000000738 0.000000814 34 1 0.000000054 -0.000001316 0.000000432 35 1 -0.000000058 0.000001099 -0.000001380 36 1 -0.000000058 0.000000856 -0.000001665 37 1 0.000000004 0.000000354 -0.000002282 38 1 -0.000000081 0.000000919 0.000000860 39 1 -0.000000115 0.000001657 0.000000172 40 1 0.000000074 -0.000000696 -0.000000504 41 1 -0.000000107 0.000002039 0.000000102 42 1 0.000000033 -0.000001527 0.000001679 43 1 0.000000137 -0.000002139 -0.000000919 44 1 -0.000000089 0.000000789 0.000003122 45 1 0.000000107 -0.000001506 -0.000000917 46 1 -0.000000047 0.000000919 0.000000013 47 1 0.000000065 -0.000000839 -0.000000522 48 1 -0.000000097 0.000001594 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000000863 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 0.000000053 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 69 DE= -2.50D-11 DEPred=-3.89D-11 R= 6.43D-01 Trust test= 6.43D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00149 0.00311 0.00349 0.00427 0.00591 Eigenvalues --- 0.00813 0.01065 0.01245 0.01494 0.01571 Eigenvalues --- 0.01804 0.01854 0.02003 0.02099 0.02108 Eigenvalues --- 0.02151 0.02163 0.02183 0.02203 0.02210 Eigenvalues --- 0.02214 0.02224 0.02242 0.02269 0.02276 Eigenvalues --- 0.02279 0.02288 0.02294 0.02359 0.02489 Eigenvalues --- 0.02524 0.02709 0.02899 0.03128 0.03859 Eigenvalues --- 0.04915 0.05109 0.05150 0.05548 0.05632 Eigenvalues --- 0.05700 0.05780 0.06371 0.06405 0.06791 Eigenvalues --- 0.08130 0.08180 0.08284 0.09370 0.12455 Eigenvalues --- 0.14259 0.14466 0.15526 0.15960 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16025 0.16106 0.16124 0.16301 0.17134 Eigenvalues --- 0.17774 0.19332 0.20257 0.21916 0.22268 Eigenvalues --- 0.22778 0.23042 0.23351 0.23931 0.24158 Eigenvalues --- 0.24421 0.24700 0.24780 0.24957 0.25136 Eigenvalues --- 0.25222 0.25730 0.25926 0.26894 0.27467 Eigenvalues --- 0.28628 0.29586 0.29819 0.31167 0.31516 Eigenvalues --- 0.32175 0.32601 0.33306 0.34195 0.34517 Eigenvalues --- 0.34563 0.34686 0.34863 0.34928 0.35096 Eigenvalues --- 0.35459 0.35495 0.35505 0.35635 0.35659 Eigenvalues --- 0.35750 0.35781 0.35993 0.36072 0.36328 Eigenvalues --- 0.36849 0.40106 0.40862 0.42068 0.42485 Eigenvalues --- 0.43053 0.43467 0.45023 0.45865 0.46388 Eigenvalues --- 0.46796 0.46966 0.47289 0.47758 0.47887 Eigenvalues --- 0.48142 0.48887 0.50129 0.50517 0.52311 Eigenvalues --- 0.52863 0.53564 0.54793 0.56510 0.61240 Eigenvalues --- 0.63505 0.65232 1.27794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.08763619D-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: 0.63164 0.36836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 -0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94787 0.00000 -0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 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0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.122646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717616 2.594852 2 9 0 -3.548882 -0.960046 1.777144 3 9 0 -6.994220 -0.946759 -1.385125 4 8 0 -0.814732 0.224330 -1.276511 5 7 0 -2.100892 2.015145 0.698664 6 7 0 1.550642 -1.061469 0.252424 7 7 0 -1.835328 2.723425 -0.423113 8 7 0 -3.641102 3.568938 0.632093 9 7 0 8.615207 1.016022 -1.665435 10 6 0 -1.510278 -0.227867 -0.142815 11 6 0 -0.881167 -1.590436 0.278622 12 6 0 -1.349922 0.812071 0.993762 13 6 0 -2.997593 -0.431975 -0.467436 14 6 0 -0.814174 -2.562916 -0.903311 15 6 0 0.483995 -1.421578 0.894128 16 6 0 -3.942757 -0.784140 0.493863 17 6 0 -3.470354 -0.264280 -1.768851 18 6 0 2.651108 -0.991331 1.079922 19 6 0 -5.287148 -0.962649 0.219552 20 6 0 -4.810684 -0.433997 -2.097302 21 6 0 -3.184548 2.525711 1.303087 22 6 0 2.406350 -1.310058 2.386938 23 6 0 -5.698079 -0.780102 -1.091665 24 6 0 3.944753 -0.575514 0.504434 25 6 0 -2.785575 3.642717 -0.415837 26 6 0 5.143223 -0.716463 1.214018 27 6 0 3.977285 -0.024148 -0.781793 28 6 0 6.345924 -0.306957 0.661223 29 6 0 5.175271 0.386767 -1.344846 30 6 0 6.365639 0.248591 -0.623062 31 6 0 7.609867 0.672963 -1.200403 32 1 0 -1.538172 -2.008884 1.046673 33 1 0 -0.293293 1.071679 1.084126 34 1 0 -1.708860 0.423939 1.946042 35 1 0 -0.148190 -2.172047 -1.673135 36 1 0 -1.807150 -2.710095 -1.334777 37 1 0 -0.434981 -3.531407 -0.568762 38 1 0 -0.996058 1.174847 -1.371529 39 1 0 -2.754132 -0.000358 -2.537222 40 1 0 -5.985246 -1.232221 1.001565 41 1 0 -5.166322 -0.301469 -3.111711 42 1 0 -3.592525 2.113096 2.214441 43 1 0 3.089854 -1.315515 3.222831 44 1 0 -2.856090 4.391353 -1.191403 45 1 0 5.145752 -1.161579 2.203038 46 1 0 3.049094 0.078019 -1.331640 47 1 0 7.270688 -0.420534 1.215388 48 1 0 5.193860 0.815614 -2.340373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605630 4.266513 6.290415 0.000000 5 N 5.066105 3.480166 6.087669 2.960159 0.000000 6 N 2.560480 5.323552 8.701115 3.096114 4.795663 7 N 5.960106 4.620104 6.403896 2.831144 1.352985 8 N 7.148105 4.672402 5.975291 4.776770 2.188824 9 N 9.352007 12.795361 15.734844 9.471103 11.019165 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124046 6.368029 2.390864 3.829409 12 C 3.657726 2.930787 6.372651 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924684 4.151224 6.406019 2.812121 5.018029 15 C 1.746906 4.154133 7.832251 3.017844 4.304754 16 C 5.227044 1.353844 3.587265 3.733065 3.357143 17 C 6.243276 3.614462 3.609800 2.744716 3.627648 18 C 2.535912 6.239148 9.955440 4.363789 5.636112 19 C 6.532826 2.334025 2.342933 4.863088 4.387371 20 C 7.389340 4.108552 2.353285 4.132157 4.599857 21 C 5.930202 3.536661 5.813616 4.191265 1.341758 22 C 1.716892 5.996594 10.135639 5.113764 5.849998 23 C 7.487787 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610664 11.107177 5.144338 6.580202 25 C 7.092857 5.155311 6.302023 4.038607 2.088036 26 C 4.711249 8.713732 12.414754 6.525723 7.759155 27 C 4.967392 8.004203 11.026747 4.823891 6.579872 28 C 6.084898 9.978927 13.511341 7.437209 8.760266 29 C 6.286415 9.363310 12.242403 5.992595 7.731112 30 C 6.763063 10.272269 13.434859 7.210084 8.749275 31 C 8.194842 11.664055 14.694794 8.436879 9.985327 32 H 2.779297 2.382562 6.067142 3.302696 4.078060 33 H 3.339782 3.899620 7.421167 2.561739 2.075120 34 H 3.325778 2.308597 6.396133 3.350247 2.059509 35 H 4.385401 4.993804 6.960776 2.518773 5.193366 36 H 4.793111 3.972450 5.478830 3.098248 5.152578 37 H 3.834857 4.670284 7.097216 3.840662 5.928395 38 H 5.210818 4.581356 6.362338 0.972311 2.492480 39 H 6.448016 4.490700 4.494592 2.324037 3.867807 40 H 6.939632 2.571278 2.606877 5.834842 5.072015 41 H 8.342149 5.191410 2.595902 4.751921 5.411332 42 H 5.804308 3.104406 5.821608 4.844617 2.128883 43 H 2.454331 6.803615 11.093142 6.153129 6.663975 44 H 8.041781 6.158710 6.757003 4.640955 3.128744 45 H 4.446546 8.707391 12.660963 7.039558 8.054102 46 H 4.890847 7.367184 10.095603 3.866988 5.864891 47 H 6.788564 10.847568 14.509556 8.485248 9.696703 48 H 7.106889 9.825601 12.351832 6.130628 7.992998 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609351 10.661720 12.728438 0.000000 10 C 3.196926 2.982339 4.422287 10.314605 0.000000 11 C 2.488813 4.473505 5.861853 10.037635 1.558840 12 C 3.531714 2.428256 3.602863 10.315848 1.548867 13 C 4.647678 3.362941 4.198853 11.763887 1.535951 14 C 3.030252 5.405437 6.924495 10.114488 2.552522 15 C 1.295839 4.929039 6.479995 8.866221 2.545058 16 C 5.505692 4.193461 4.365707 12.868785 2.575219 17 C 5.470966 3.662062 4.526284 12.153627 2.547002 18 C 1.378657 6.015532 7.783862 6.865634 4.403986 19 C 6.838583 5.090699 4.838898 14.168408 3.864707 20 C 6.810389 4.650264 4.984075 13.510870 3.841248 21 C 6.032726 2.199831 1.321740 12.260731 3.532139 22 C 2.313046 6.492858 7.965912 7.770604 4.786519 23 C 7.377649 5.257614 5.110445 14.436947 4.329314 24 C 2.455896 6.719574 8.645112 5.390219 5.504284 25 C 6.432629 1.322165 1.354816 11.766005 4.084402 26 C 3.735014 7.950673 9.791203 4.831918 6.807995 27 C 2.834473 6.439276 8.541028 4.834573 5.528395 28 C 4.871461 8.791580 10.712801 3.509025 7.897635 29 C 4.217415 7.447016 9.579296 3.511681 6.820499 30 C 5.066253 8.568584 10.617672 2.595390 7.904917 31 C 6.467856 9.696405 11.761335 1.159592 9.225347 32 H 3.327041 4.964204 5.975474 10.936028 2.141887 33 H 2.939753 2.716230 4.201007 9.323334 2.162234 34 H 3.962214 3.304016 3.918040 10.953525 2.197181 35 H 2.797713 5.326785 7.104465 9.325287 2.824359 36 H 4.063490 5.509543 6.830682 11.073338 2.769542 37 H 3.273781 6.411326 7.882650 10.187625 3.500153 38 H 3.758193 2.000490 4.091751 9.617069 1.934365 39 H 5.238240 3.568284 4.855013 11.447922 2.707789 40 H 7.574957 5.907509 5.355619 15.011353 4.726909 41 H 7.550670 5.241570 5.596643 13.919700 4.710246 42 H 6.354490 3.227528 2.150735 12.856350 3.920780 43 H 3.355149 7.339166 8.710658 7.736972 5.802737 44 H 7.158016 2.101002 2.148895 11.966964 4.924220 45 H 4.091421 8.409839 10.102200 5.634195 7.118818 46 H 2.460295 5.628603 7.797530 5.654457 4.721731 47 H 5.835839 9.771832 11.632854 3.488634 8.887474 48 H 4.849646 7.531607 9.719717 3.493039 7.131870 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173291 3.085544 1.393359 3.860592 4.490287 17 C 3.557348 3.645105 1.394742 3.617759 4.905881 18 C 3.671236 4.389524 5.883453 4.290836 2.217207 19 C 4.450873 4.387571 2.448597 4.881513 5.828530 20 C 4.735342 4.804605 2.437983 4.682948 6.160973 21 C 4.826775 2.529446 3.452188 6.031666 5.404308 22 C 3.915530 4.533647 6.174227 4.771496 2.436466 23 C 5.073162 5.078433 2.793470 5.202541 6.524791 24 C 4.936655 5.495308 7.011512 5.345923 3.583926 25 C 5.612034 3.472841 4.080530 6.529467 6.168726 26 C 6.158902 6.674269 8.317519 6.586581 4.723126 27 C 5.213665 5.677235 6.993860 5.423855 4.118811 28 C 7.350139 7.783884 9.412270 7.668385 5.971502 29 C 6.574604 6.944646 8.260502 6.690967 5.503743 30 C 7.530687 7.903259 9.389223 7.715752 6.299608 31 C 8.911125 9.225591 10.690011 9.029045 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175105 2.618512 34 H 2.742821 1.089183 2.866757 4.223811 3.053042 35 H 2.164460 4.178691 3.549741 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222264 2.418972 2.721287 3.771364 3.750357 39 H 3.737021 3.885832 2.128282 3.605524 4.927423 40 H 5.167454 5.066104 3.424095 5.669152 6.472903 41 H 5.614120 5.714874 3.422368 5.378881 7.016229 42 H 4.981466 2.865658 3.744836 6.269347 5.554742 43 H 4.951056 5.404348 7.173265 5.815711 3.496370 44 H 6.468624 4.455867 4.879410 7.253570 7.021095 45 H 6.341218 6.895754 8.601036 6.865411 4.849002 46 H 4.563293 5.029679 6.129386 4.699239 3.712488 47 H 8.288483 8.711105 10.405270 8.628076 6.867642 48 H 7.039472 7.344219 8.494956 7.041029 6.135947 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490679 4.159631 6.817204 4.214691 4.792371 22 C 6.646163 7.273231 1.367401 8.000510 8.541748 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761990 1.475672 9.244405 9.134918 25 C 4.665157 4.190965 7.298576 5.279297 4.852626 26 C 9.114727 9.126647 2.510811 10.480563 10.494040 27 C 8.058037 7.516600 2.481970 9.365532 8.895332 28 C 10.301101 10.112685 3.780918 11.659904 11.493280 29 C 9.374983 8.680465 3.761656 10.664448 10.047842 30 C 10.420033 9.915776 4.270281 11.745830 11.293781 31 C 11.766767 11.134310 5.706054 13.077633 12.501994 32 H 2.754565 3.834599 4.311216 3.979140 4.803559 33 H 4.136552 4.474145 3.595208 5.461187 5.726723 34 H 2.925504 4.168564 4.665027 4.208032 5.167783 35 H 4.584856 3.832168 4.099937 5.608368 4.993954 36 H 3.407938 2.989428 5.353596 4.192838 3.844903 37 H 4.580518 4.618206 4.323666 5.546484 5.574689 38 H 4.000044 2.889826 4.899362 5.051126 4.203153 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387777 4.640415 7.064528 4.038754 5.153903 43 H 7.562225 8.310133 2.211256 8.906085 9.565531 44 H 5.550378 4.731351 8.028787 6.046997 5.284419 45 H 9.255525 9.529865 2.741099 10.621637 10.869816 46 H 7.277483 6.543052 2.667871 8.542957 7.913564 47 H 11.242516 11.148995 4.656682 12.608919 12.527316 48 H 9.698963 8.749937 4.629152 10.934667 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866294 0.000000 23 C 4.793857 8.835344 0.000000 24 C 7.815521 2.539697 9.776175 0.000000 25 C 2.088440 7.703351 5.338609 7.996104 0.000000 26 C 8.937080 3.036210 11.083955 1.399896 9.193733 27 C 7.882916 3.763278 9.709797 1.399801 7.701695 28 C 9.963227 4.416395 12.180086 2.421225 10.007211 29 C 9.026251 4.946954 10.938712 2.420743 8.650973 30 C 10.005068 5.212049 12.116562 2.794832 9.762569 31 C 11.234747 6.624045 13.387481 4.230630 10.839751 32 H 4.831030 4.224207 4.836033 5.693069 5.969551 33 H 3.243688 3.828585 6.113499 4.583701 3.882216 34 H 2.647355 4.487326 5.156669 5.919500 4.135011 35 H 6.336111 4.873695 5.751251 4.903357 6.507540 36 H 6.022393 5.793519 4.350092 6.404961 6.493072 37 H 6.910327 4.663016 5.961821 5.391764 7.550942 38 H 3.710511 5.645990 5.099917 5.567280 3.194699 39 H 4.616736 7.252120 3.371122 7.379534 4.215834 40 H 4.696475 8.505539 2.160668 9.964099 6.000995 41 H 5.604535 9.412638 2.142998 9.806288 5.337816 42 H 1.080399 6.908997 4.871785 8.183111 3.147900 43 H 7.603193 1.079780 9.804555 2.944170 8.505565 44 H 3.132249 8.544231 5.901762 8.590524 1.080246 45 H 9.154230 2.749579 11.339720 2.161279 9.635648 46 H 7.196616 4.020908 8.792440 2.144872 6.898487 47 H 10.862782 5.081887 13.177280 3.404603 10.968106 48 H 9.294996 5.885249 11.078804 3.404178 8.681459 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424045 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807305 6.140256 8.074906 7.518565 8.387755 33 H 5.724512 4.787518 6.794019 6.022807 6.923390 34 H 6.984800 6.322509 8.189293 7.630373 8.475174 35 H 6.201084 4.735770 7.148518 5.915619 7.027952 36 H 7.666722 6.401547 8.731077 7.638381 8.720943 37 H 6.497582 5.640421 7.608588 6.886895 7.780730 38 H 6.924802 5.149710 7.760961 6.221501 7.457394 39 H 8.772276 6.956585 9.650651 8.027892 9.321813 40 H 11.142440 10.192734 12.370517 11.518849 12.544981 41 H 11.187979 9.439861 12.114738 10.513991 11.810252 42 H 9.236913 8.417082 10.346106 9.618887 10.521066 43 H 2.934369 4.300253 4.263921 5.301924 5.288487 44 H 9.791060 8.146131 10.496828 8.975690 10.125501 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236382 3.322799 0.000000 34 H 9.838740 2.599351 1.779409 0.000000 35 H 8.276775 3.058763 4.259731 4.719457 0.000000 36 H 10.007165 2.497069 4.737581 4.538238 1.776550 37 H 9.099191 2.478858 4.892905 4.857136 1.774753 38 H 8.622245 4.034567 2.556318 3.475374 3.465768 39 H 10.471528 4.284512 4.507677 4.623016 3.500544 40 H 13.903434 4.514610 6.141099 4.682133 6.489107 41 H 12.955061 5.776755 6.575484 6.169369 5.545287 42 H 11.799522 4.751291 3.639656 2.544304 6.733435 43 H 6.629447 5.160916 4.660304 5.261516 5.932037 44 H 11.106879 6.907165 4.771394 5.186528 7.116390 45 H 4.584847 6.835930 5.985200 7.040286 6.638644 46 H 4.601286 5.572661 4.242032 5.788004 3.924544 47 H 2.673355 8.952505 7.710885 9.048717 8.151756 48 H 2.675251 8.047989 6.473145 8.134759 6.157014 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807085 0.000000 39 H 3.112125 4.660644 2.414699 0.000000 40 H 5.009899 6.209478 6.026404 4.947787 0.000000 41 H 4.499223 6.267749 4.753824 2.497872 4.296042 42 H 6.248815 7.041074 4.525609 5.267627 4.288045 43 H 6.833542 5.631236 6.633605 8.310236 9.343361 44 H 7.179930 8.307802 3.719957 4.594426 6.798920 45 H 7.953420 6.666599 7.480524 9.285831 11.195875 46 H 5.599706 5.074320 4.191405 5.927647 9.422307 47 H 9.703226 8.499298 8.807751 10.712406 13.282482 48 H 7.902910 7.329327 6.275570 7.992192 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055977 0.000000 43 H 10.455580 7.578021 0.000000 44 H 5.572013 4.163240 9.349227 0.000000 45 H 11.632936 9.331726 2.300085 10.314396 0.000000 46 H 8.414614 7.799188 4.763067 7.314076 4.292613 47 H 13.168796 11.199411 4.723367 11.467281 2.457632 48 H 10.448741 9.981500 6.318053 8.883003 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523691923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101949973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000129 -0.000001726 -0.000001092 2 9 0.000000080 -0.000001218 -0.000000465 3 9 -0.000000073 0.000000887 -0.000000285 4 8 -0.000000059 0.000000851 0.000000262 5 7 -0.000000050 -0.000000540 0.000001546 6 7 0.000000006 -0.000000217 -0.000000721 7 7 0.000000175 0.000000374 0.000002038 8 7 -0.000000022 -0.000000572 0.000002556 9 7 -0.000000136 0.000001080 0.000000410 10 6 -0.000000046 0.000000080 -0.000000032 11 6 0.000000007 -0.000000202 -0.000000959 12 6 0.000000047 -0.000000679 0.000000647 13 6 -0.000000054 0.000000278 -0.000000060 14 6 -0.000000034 0.000000586 -0.000001600 15 6 0.000000056 -0.000000594 -0.000000907 16 6 0.000000075 -0.000000343 -0.000000321 17 6 -0.000000044 0.000001164 0.000000075 18 6 0.000000040 -0.000000745 -0.000000691 19 6 0.000000039 -0.000000197 -0.000000344 20 6 -0.000000070 0.000001390 -0.000000051 21 6 0.000000041 -0.000000866 0.000001822 22 6 0.000000085 -0.000001574 -0.000000880 23 6 -0.000000066 0.000000675 -0.000000192 24 6 0.000000039 -0.000000341 -0.000000468 25 6 -0.000000113 0.000000268 0.000002597 26 6 0.000000037 -0.000000807 -0.000000608 27 6 -0.000000058 0.000000505 -0.000000105 28 6 0.000000004 -0.000000488 -0.000000286 29 6 -0.000000157 0.000000892 0.000000053 30 6 -0.000000105 0.000000383 0.000000012 31 6 0.000000227 0.000000906 0.000000082 32 1 0.000000046 -0.000000712 -0.000001207 33 1 0.000000043 -0.000000730 0.000000788 34 1 0.000000081 -0.000001311 0.000000399 35 1 -0.000000061 0.000001094 -0.000001371 36 1 -0.000000045 0.000000864 -0.000001661 37 1 -0.000000010 0.000000358 -0.000002265 38 1 -0.000000043 0.000000894 0.000000891 39 1 -0.000000111 0.000001687 0.000000173 40 1 0.000000048 -0.000000713 -0.000000512 41 1 -0.000000136 0.000002057 0.000000067 42 1 0.000000072 -0.000001517 0.000001573 43 1 0.000000128 -0.000002141 -0.000000941 44 1 -0.000000044 0.000000775 0.000003105 45 1 0.000000095 -0.000001452 -0.000000920 46 1 -0.000000057 0.000000877 -0.000000010 47 1 0.000000079 -0.000000798 -0.000000505 48 1 -0.000000085 0.000001557 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000061 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 70 DE= 9.09D-13 DEPred=-1.12D-11 R=-8.10D-02 Trust test=-8.10D-02 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00178 0.00249 0.00310 0.00543 0.00591 Eigenvalues --- 0.00880 0.01062 0.01276 0.01495 0.01561 Eigenvalues --- 0.01800 0.01853 0.02001 0.02100 0.02111 Eigenvalues --- 0.02153 0.02164 0.02182 0.02202 0.02210 Eigenvalues --- 0.02215 0.02224 0.02241 0.02265 0.02274 Eigenvalues --- 0.02277 0.02288 0.02292 0.02350 0.02515 Eigenvalues --- 0.02525 0.02776 0.02910 0.03109 0.03857 Eigenvalues --- 0.04890 0.05138 0.05184 0.05564 0.05631 Eigenvalues --- 0.05700 0.05823 0.06324 0.06385 0.06924 Eigenvalues --- 0.08127 0.08182 0.08274 0.09373 0.12496 Eigenvalues --- 0.14165 0.14870 0.15539 0.15968 0.15976 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16025 0.16099 0.16116 0.16310 0.17098 Eigenvalues --- 0.17713 0.19394 0.20468 0.21901 0.22235 Eigenvalues --- 0.22776 0.22918 0.23341 0.23986 0.24099 Eigenvalues --- 0.24430 0.24683 0.24785 0.24969 0.25124 Eigenvalues --- 0.25209 0.25756 0.25930 0.26835 0.27468 Eigenvalues --- 0.28783 0.29505 0.29740 0.31212 0.31553 Eigenvalues --- 0.32227 0.32593 0.33321 0.34180 0.34518 Eigenvalues --- 0.34557 0.34694 0.34851 0.34926 0.35092 Eigenvalues --- 0.35471 0.35496 0.35506 0.35620 0.35652 Eigenvalues --- 0.35739 0.35788 0.35992 0.36078 0.36335 Eigenvalues --- 0.36855 0.40215 0.40863 0.42077 0.42521 Eigenvalues --- 0.43115 0.43605 0.44910 0.45868 0.46331 Eigenvalues --- 0.46776 0.46985 0.47326 0.47738 0.47903 Eigenvalues --- 0.48115 0.48749 0.50125 0.50596 0.52253 Eigenvalues --- 0.52843 0.53592 0.54852 0.56591 0.61263 Eigenvalues --- 0.63511 0.65270 1.27905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.41508310D-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: 0.66173 0.33827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.321306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717583 2.594866 2 9 0 -3.548888 -0.960070 1.777139 3 9 0 -6.994210 -0.946768 -1.385148 4 8 0 -0.814727 0.224344 -1.276492 5 7 0 -2.100908 2.015148 0.698675 6 7 0 1.550647 -1.061464 0.252430 7 7 0 -1.835320 2.723440 -0.423089 8 7 0 -3.641142 3.568916 0.632066 9 7 0 8.615216 1.015985 -1.665461 10 6 0 -1.510278 -0.227860 -0.142801 11 6 0 -0.881163 -1.590426 0.278637 12 6 0 -1.349937 0.812076 0.993779 13 6 0 -2.997591 -0.431973 -0.467433 14 6 0 -0.814170 -2.562908 -0.903295 15 6 0 0.483999 -1.421563 0.894140 16 6 0 -3.942758 -0.784154 0.493857 17 6 0 -3.470346 -0.264265 -1.768848 18 6 0 2.651113 -0.991319 1.079925 19 6 0 -5.287146 -0.962667 0.219537 20 6 0 -4.810673 -0.433986 -2.097307 21 6 0 -3.184593 2.525691 1.303067 22 6 0 2.406357 -1.310030 2.386946 23 6 0 -5.698072 -0.780107 -1.091679 24 6 0 3.944759 -0.575513 0.504431 25 6 0 -2.785584 3.642716 -0.415837 26 6 0 5.143233 -0.716483 1.214004 27 6 0 3.977288 -0.024135 -0.781792 28 6 0 6.345934 -0.306987 0.661204 29 6 0 5.175274 0.386770 -1.344850 30 6 0 6.365645 0.248573 -0.623077 31 6 0 7.609875 0.672935 -1.200424 32 1 0 -1.538166 -2.008875 1.046689 33 1 0 -0.293310 1.071689 1.084154 34 1 0 -1.708883 0.423941 1.946055 35 1 0 -0.148188 -2.172039 -1.673121 36 1 0 -1.807146 -2.710090 -1.334760 37 1 0 -0.434974 -3.531398 -0.568745 38 1 0 -0.996047 1.174862 -1.371503 39 1 0 -2.754121 -0.000331 -2.537213 40 1 0 -5.985246 -1.232252 1.001544 41 1 0 -5.166307 -0.301448 -3.111717 42 1 0 -3.592591 2.113063 2.214405 43 1 0 3.089862 -1.315477 3.222837 44 1 0 -2.856086 4.391357 -1.191399 45 1 0 5.145763 -1.161610 2.203019 46 1 0 3.049093 0.078047 -1.331631 47 1 0 7.270702 -0.420581 1.215360 48 1 0 5.193860 0.815625 -2.340373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605618 4.266513 6.290415 0.000000 5 N 5.066097 3.480180 6.087666 2.960156 0.000000 6 N 2.560480 5.323558 8.701115 3.096110 4.795678 7 N 5.960087 4.620126 6.403916 2.831146 1.352985 8 N 7.148104 4.672410 5.975251 4.776753 2.188824 9 N 9.352007 12.795378 15.734839 9.471104 11.019200 10 C 3.850969 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124038 6.368031 2.390864 3.829409 12 C 3.657718 2.930792 6.372649 2.405412 1.448594 13 C 5.008645 2.370848 4.132818 2.418723 2.855215 14 C 3.924689 4.151205 6.406012 2.812126 5.018028 15 C 1.746906 4.154136 7.832254 3.017837 4.304757 16 C 5.227050 1.353844 3.587264 3.733066 3.357150 17 C 6.243279 3.614462 3.609800 2.744716 3.627638 18 C 2.535912 6.239158 9.955443 4.363781 5.636125 19 C 6.532834 2.334025 2.342933 4.863088 4.387376 20 C 7.389346 4.108552 2.353286 4.132157 4.599848 21 C 5.930205 3.536663 5.813575 4.191251 1.341759 22 C 1.716892 5.996606 10.135646 5.113752 5.850001 23 C 7.487796 3.589080 1.339357 4.989001 4.894732 24 C 3.983821 7.610677 11.107177 5.144333 6.580223 25 C 7.092845 5.155329 6.302021 4.038597 2.088036 26 C 4.711249 8.713749 12.414756 6.525720 7.759185 27 C 4.967391 8.004213 11.026743 4.823886 6.579888 28 C 6.084898 9.978945 13.511341 7.437207 8.760300 29 C 6.286414 9.363321 12.242397 5.992592 7.731134 30 C 6.763062 10.272284 13.434856 7.210083 8.749305 31 C 8.194842 11.664071 14.694790 8.436879 9.985360 32 H 2.779299 2.382551 6.067151 3.302696 4.078058 33 H 3.339763 3.899623 7.421165 2.561742 2.075119 34 H 3.325780 2.308601 6.396127 3.350248 2.059509 35 H 4.385405 4.993788 6.960764 2.518778 5.193368 36 H 4.793115 3.972423 5.478821 3.098257 5.152575 37 H 3.834866 4.670263 7.097211 3.840666 5.928395 38 H 5.210798 4.581362 6.362348 0.972311 2.492476 39 H 6.448017 4.490700 4.494592 2.324036 3.867792 40 H 6.939642 2.571278 2.606877 5.834842 5.072023 41 H 8.342155 5.191410 2.595902 4.751921 5.411319 42 H 5.804323 3.104394 5.821543 4.844600 2.128883 43 H 2.454332 6.803629 11.093151 6.153116 6.663975 44 H 8.041765 6.158731 6.757011 4.640946 3.128744 45 H 4.446545 8.707408 12.660966 7.039554 8.054135 46 H 4.890846 7.367190 10.095596 3.866982 5.864897 47 H 6.788564 10.847588 14.509557 8.485247 9.696742 48 H 7.106888 9.825612 12.351824 6.130626 7.993017 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967008 2.255920 0.000000 9 N 7.609352 10.661735 12.728487 0.000000 10 C 3.196931 2.982346 4.422273 10.314614 0.000000 11 C 2.488813 4.473509 5.861843 10.037635 1.558840 12 C 3.531733 2.428255 3.602863 10.315881 1.548867 13 C 4.647680 3.362956 4.198829 11.763891 1.535951 14 C 3.030246 5.405444 6.924476 10.114479 2.552522 15 C 1.295839 4.929035 6.479996 8.866221 2.545057 16 C 5.505695 4.193483 4.365695 12.868794 2.575219 17 C 5.470965 3.662071 4.526239 12.153622 2.547002 18 C 1.378657 6.015528 7.783880 6.865634 4.403988 19 C 6.838585 5.090723 4.838879 14.168413 3.864707 20 C 6.810388 4.650276 4.984025 13.510862 3.841248 21 C 6.032745 2.199831 1.321740 12.260785 3.532125 22 C 2.313046 6.492843 7.965925 7.770603 4.786517 23 C 7.377649 5.257633 5.110407 14.436944 4.329314 24 C 2.455896 6.719575 8.645141 5.390219 5.504289 25 C 6.432634 1.322165 1.354816 11.766031 4.084398 26 C 3.735012 7.950682 9.791248 4.831918 6.808002 27 C 2.834476 6.439274 8.541047 4.834573 5.528399 28 C 4.871459 8.791593 10.712850 3.509026 7.897643 29 C 4.217417 7.447019 9.579323 3.511681 6.820505 30 C 5.066253 8.568594 10.617714 2.595390 7.904924 31 C 6.467856 9.696418 11.761381 1.159592 9.225355 32 H 3.327041 4.964208 5.975464 10.936028 2.141887 33 H 2.939776 2.716222 4.201012 9.323375 2.162234 34 H 3.962238 3.304016 3.918042 10.953565 2.197181 35 H 2.797707 5.326792 7.104448 9.325278 2.824359 36 H 4.063485 5.509554 6.830656 11.073330 2.769542 37 H 3.273773 6.411332 7.882634 10.187610 3.500153 38 H 3.758186 2.000490 4.091737 9.617069 1.934366 39 H 5.238238 3.568283 4.854962 11.447911 2.707789 40 H 7.574960 5.907535 5.355610 15.011361 4.726909 41 H 7.550667 5.241578 5.596584 13.919686 4.710247 42 H 6.354516 3.227528 2.150735 12.856418 3.920762 43 H 3.355149 7.339145 8.710672 7.736970 5.802735 44 H 7.158015 2.101002 2.148895 11.966980 4.924218 45 H 4.091417 8.409851 10.102251 5.634196 7.118824 46 H 2.460300 5.628592 7.797533 5.654457 4.721733 47 H 5.835837 9.771848 11.632912 3.488634 8.887483 48 H 4.849649 7.531607 9.719736 3.493039 7.131876 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860578 4.490289 17 C 3.557354 3.645100 1.394742 3.617764 4.905883 18 C 3.671236 4.389540 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881500 5.828532 20 C 4.735347 4.804600 2.437983 4.682950 6.160976 21 C 4.826765 2.529446 3.452161 6.031648 5.404313 22 C 3.915530 4.533651 6.174230 4.771497 2.436466 23 C 5.073163 5.078431 2.793470 5.202534 6.524794 24 C 4.936654 5.495331 7.011515 5.345917 3.583926 25 C 5.612031 3.472840 4.080527 6.529461 6.168722 26 C 6.158899 6.674298 8.317523 6.586569 4.723125 27 C 5.213667 5.677255 6.993861 5.423855 4.118812 28 C 7.350137 7.783916 9.412274 7.668372 5.971501 29 C 6.574606 6.944670 8.260503 6.690965 5.503744 30 C 7.530687 7.903289 9.389226 7.715744 6.299608 31 C 8.911125 9.225622 10.690015 9.029036 7.717008 32 H 1.093918 2.827720 2.628518 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175110 2.618515 34 H 2.742823 1.089183 2.866754 4.223811 3.053055 35 H 2.164460 4.178696 3.549734 1.090386 2.748400 36 H 2.171207 4.246974 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022897 1.092559 2.726893 38 H 3.222263 2.418969 2.721294 3.771370 3.750346 39 H 3.737029 3.885826 2.128281 3.605538 4.927424 40 H 5.167450 5.066106 3.424095 5.669135 6.472906 41 H 5.614127 5.714868 3.422368 5.378888 7.016232 42 H 4.981453 2.865658 3.744796 6.269322 5.554753 43 H 4.951056 5.404351 7.173267 5.815713 3.496371 44 H 6.468621 4.455865 4.879412 7.253567 7.021088 45 H 6.341212 6.895783 8.601041 6.865393 4.848998 46 H 4.563297 5.029691 6.129384 4.699247 3.712491 47 H 8.288480 8.711140 10.405276 8.628060 6.867640 48 H 7.039475 7.344240 8.494956 7.041030 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790904 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490660 4.159588 6.817230 4.214666 4.792324 22 C 6.646171 7.273231 1.367401 8.000519 8.541751 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761987 1.475672 9.244410 9.134914 25 C 4.665166 4.190948 7.298579 5.279306 4.852610 26 C 9.114736 9.126645 2.510811 10.480571 10.494038 27 C 8.058041 7.516595 2.481970 9.365534 8.895326 28 C 10.301111 10.112682 3.780918 11.659912 11.493277 29 C 9.374988 8.680458 3.761655 10.664451 10.047834 30 C 10.420040 9.915771 4.270281 11.745835 11.293774 31 C 11.766776 11.134305 5.706053 13.077638 12.501987 32 H 2.754564 3.834610 4.311216 3.979143 4.803571 33 H 4.136553 4.474143 3.595226 5.461187 5.726720 34 H 2.925503 4.168559 4.665052 4.208029 5.167777 35 H 4.584842 3.832166 4.099933 5.608353 4.993949 36 H 3.407918 2.989436 5.353593 4.192818 3.844906 37 H 4.580504 4.618212 4.323661 5.546471 5.574694 38 H 4.000052 2.889832 4.899349 5.051135 4.203160 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387739 4.640360 7.064565 4.038704 5.153838 43 H 7.562234 8.310133 2.211256 8.906096 9.565533 44 H 5.550393 4.731341 8.028783 6.047013 5.284412 45 H 9.255535 9.529863 2.741098 10.621646 10.869815 46 H 7.277484 6.543044 2.667870 8.542956 7.913556 47 H 11.242528 11.148993 4.656682 12.608928 12.527313 48 H 9.698966 8.749930 4.629152 10.934667 10.085202 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793817 8.835350 0.000000 24 C 7.815557 2.539696 9.776175 0.000000 25 C 2.088440 7.703346 5.338606 7.996115 0.000000 26 C 8.937131 3.036211 11.083957 1.399896 9.193755 27 C 7.882942 3.763276 9.709794 1.399801 7.701698 28 C 9.963283 4.416396 12.180087 2.421225 10.007237 29 C 9.026284 4.946952 10.938708 2.420743 8.650982 30 C 10.005116 5.212048 12.116561 2.794832 9.762589 31 C 11.234798 6.624044 13.387479 4.230629 10.839775 32 H 4.831019 4.224208 4.836042 5.693069 5.969549 33 H 3.243696 3.828584 6.113497 4.583730 3.882214 34 H 2.647358 4.487343 5.156664 5.919532 4.135012 35 H 6.336096 4.873695 5.751239 4.903350 6.507534 36 H 6.022366 5.793520 4.350083 6.404955 6.493066 37 H 6.910312 4.663019 5.961816 5.391755 7.550937 38 H 3.710498 5.645970 5.099926 5.567270 3.194689 39 H 4.616692 7.252116 3.371122 7.379527 4.215806 40 H 4.696457 8.505550 2.160668 9.964107 6.001010 41 H 5.604482 9.412639 2.142998 9.806282 5.337793 42 H 1.080399 6.909032 4.871722 8.183160 3.147900 43 H 7.603215 1.079780 9.804563 2.944168 8.505557 44 H 3.132249 8.544218 5.901769 8.590525 1.080246 45 H 9.154285 2.749582 11.339724 2.161279 9.635674 46 H 7.196627 4.020905 8.792434 2.144873 6.898478 47 H 10.862845 5.081888 13.177283 3.404603 10.968139 48 H 9.295023 5.885247 11.078799 3.404178 8.681463 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807302 6.140258 8.074904 7.518567 8.387755 33 H 5.724545 4.787545 6.794056 6.022838 6.923427 34 H 6.984838 6.322536 8.189334 7.630403 8.475211 35 H 6.201070 4.735769 7.148505 5.915616 7.027943 36 H 7.666710 6.401547 8.731065 7.638379 8.720935 37 H 6.497563 5.640419 7.608569 6.886890 7.780717 38 H 6.924796 5.149700 7.760958 6.221495 7.457390 39 H 8.772269 6.956575 9.650644 8.027881 9.321803 40 H 11.142450 10.192738 12.370528 11.518854 12.544989 41 H 11.187973 9.439851 12.114730 10.513979 11.810241 42 H 9.236978 8.417119 10.346177 9.618931 10.521127 43 H 2.934371 4.300249 4.263921 5.301920 5.288484 44 H 9.791072 8.146124 10.496845 8.975689 10.125511 45 H 1.084571 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236421 3.322792 0.000000 34 H 9.838779 2.599346 1.779409 0.000000 35 H 8.276766 3.058763 4.259742 4.719461 0.000000 36 H 10.007157 2.497069 4.737584 4.538232 1.776550 37 H 9.099177 2.478858 4.892908 4.857136 1.774753 38 H 8.622244 4.034567 2.556313 3.475371 3.465774 39 H 10.471518 4.284525 4.507673 4.623009 3.500551 40 H 13.903442 4.514610 6.141100 4.682132 6.489089 41 H 12.955049 5.776769 6.575480 6.169361 5.545286 42 H 11.799588 4.751274 3.639668 2.544308 6.733415 43 H 6.629444 5.160918 4.660298 5.261531 5.932038 44 H 11.106893 6.907165 4.771390 5.186528 7.116385 45 H 4.584847 6.835925 5.985232 7.040326 6.638626 46 H 4.601286 5.572665 4.242052 5.788022 3.924552 47 H 2.673355 8.952502 7.710925 9.048761 8.151740 48 H 2.675252 8.047992 6.473175 8.134786 6.157016 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807089 0.000000 39 H 3.112146 4.660659 2.414702 0.000000 40 H 5.009874 6.209461 6.026414 4.947787 0.000000 41 H 4.499233 6.267759 4.753831 2.497873 4.296042 42 H 6.248776 7.041052 4.525594 5.267575 4.288003 43 H 6.833544 5.631241 6.633582 8.310231 9.343375 44 H 7.179929 8.307799 3.719949 4.594403 6.798943 45 H 7.953403 6.666573 7.480518 9.285825 11.195888 46 H 5.599713 5.074328 4.191390 5.927636 9.422307 47 H 9.703211 8.499274 8.807749 10.712399 13.282496 48 H 7.902912 7.329328 6.275565 7.992180 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055908 0.000000 43 H 10.455581 7.578061 0.000000 44 H 5.571998 4.163240 9.349210 0.000000 45 H 11.632932 9.331798 2.300094 10.314413 0.000000 46 H 8.414602 7.799208 4.763061 7.314058 4.292613 47 H 13.168789 11.199490 4.723370 11.467304 2.457633 48 H 10.448727 9.981537 6.318047 8.882996 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832964 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524066891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102324403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000080 -0.000001795 -0.000001025 2 9 0.000000067 -0.000001198 -0.000000253 3 9 -0.000000007 0.000000895 -0.000000262 4 8 -0.000000020 0.000000788 0.000000375 5 7 0.000000045 -0.000000418 0.000001089 6 7 -0.000000029 -0.000000152 -0.000000546 7 7 -0.000000445 0.000000148 0.000001654 8 7 0.000000115 -0.000000272 0.000002692 9 7 -0.000000041 0.000001153 0.000000386 10 6 0.000000136 0.000000029 -0.000000186 11 6 0.000000007 -0.000000122 -0.000001068 12 6 0.000000169 -0.000000843 0.000000727 13 6 0.000000091 0.000000381 -0.000000053 14 6 -0.000000017 0.000000630 -0.000001569 15 6 0.000000176 -0.000000554 -0.000001028 16 6 -0.000000023 -0.000000355 -0.000000269 17 6 -0.000000150 0.000001141 -0.000000073 18 6 0.000000020 -0.000000674 -0.000000796 19 6 -0.000000189 -0.000000142 -0.000000508 20 6 -0.000000116 0.000001314 0.000000048 21 6 -0.000000014 -0.000000663 0.000002131 22 6 0.000000122 -0.000001647 -0.000000991 23 6 0.000000045 0.000000730 -0.000000243 24 6 0.000000009 -0.000000363 -0.000000489 25 6 0.000000271 0.000000041 0.000002692 26 6 0.000000004 -0.000000763 -0.000000706 27 6 -0.000000003 0.000000455 -0.000000041 28 6 0.000000015 -0.000000302 -0.000000671 29 6 0.000000185 0.000000859 0.000000234 30 6 0.000000079 0.000000459 -0.000000049 31 6 -0.000000363 0.000000674 0.000000348 32 1 0.000000041 -0.000000767 -0.000001181 33 1 0.000000063 -0.000000721 0.000000806 34 1 0.000000024 -0.000001343 0.000000484 35 1 -0.000000062 0.000001101 -0.000001366 36 1 -0.000000066 0.000000850 -0.000001671 37 1 0.000000010 0.000000361 -0.000002288 38 1 -0.000000106 0.000000897 0.000000896 39 1 -0.000000136 0.000001606 0.000000157 40 1 0.000000073 -0.000000671 -0.000000500 41 1 -0.000000086 0.000002017 0.000000124 42 1 0.000000085 -0.000001511 0.000001703 43 1 0.000000127 -0.000002162 -0.000000896 44 1 -0.000000108 0.000000757 0.000003121 45 1 0.000000099 -0.000001453 -0.000000862 46 1 -0.000000072 0.000000857 -0.000000019 47 1 0.000000007 -0.000000780 -0.000000498 48 1 -0.000000112 0.000001528 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000130 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 71 DE= 1.14D-11 DEPred=-2.32D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00175 0.00310 0.00364 0.00459 0.00694 Eigenvalues --- 0.00832 0.01069 0.01241 0.01499 0.01575 Eigenvalues --- 0.01810 0.01866 0.02029 0.02100 0.02110 Eigenvalues --- 0.02152 0.02163 0.02182 0.02203 0.02210 Eigenvalues --- 0.02215 0.02224 0.02245 0.02269 0.02274 Eigenvalues --- 0.02277 0.02287 0.02299 0.02376 0.02497 Eigenvalues --- 0.02528 0.02744 0.02908 0.03123 0.03853 Eigenvalues --- 0.04944 0.05123 0.05257 0.05558 0.05632 Eigenvalues --- 0.05700 0.05777 0.06227 0.06365 0.06869 Eigenvalues --- 0.08107 0.08175 0.08333 0.09345 0.12440 Eigenvalues --- 0.14392 0.14681 0.15546 0.15972 0.15981 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16025 0.16119 0.16125 0.16321 0.17134 Eigenvalues --- 0.17986 0.19372 0.20204 0.21920 0.22204 Eigenvalues --- 0.22790 0.22956 0.23331 0.24033 0.24103 Eigenvalues --- 0.24426 0.24719 0.24781 0.24971 0.25124 Eigenvalues --- 0.25443 0.25801 0.25966 0.26914 0.27462 Eigenvalues --- 0.28831 0.29421 0.29679 0.31267 0.31526 Eigenvalues --- 0.32171 0.32789 0.33289 0.34196 0.34515 Eigenvalues --- 0.34557 0.34697 0.34850 0.34917 0.35105 Eigenvalues --- 0.35475 0.35500 0.35505 0.35628 0.35659 Eigenvalues --- 0.35742 0.35782 0.35998 0.36078 0.36326 Eigenvalues --- 0.36828 0.40014 0.40922 0.42066 0.42540 Eigenvalues --- 0.43149 0.43568 0.45106 0.45921 0.46394 Eigenvalues --- 0.46817 0.46883 0.47405 0.47740 0.47902 Eigenvalues --- 0.48144 0.48882 0.50132 0.50482 0.52262 Eigenvalues --- 0.52834 0.53545 0.54698 0.56491 0.61225 Eigenvalues --- 0.63480 0.65127 1.27903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.27553963D-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= 1.75482381D-03 Quartic linear search produced a step of -0.51012. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 -0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 -0.00000 0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 -0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13927 D3 -0.00588 0.00000 0.00000 -0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 0.00000 -0.00001 0.00001 -0.00000 -2.82995 D6 -0.74460 -0.00000 -0.00001 0.00001 -0.00000 -0.74460 D7 1.37092 -0.00000 -0.00001 0.00000 -0.00000 1.37092 D8 3.03570 0.00000 0.00001 -0.00000 0.00000 3.03570 D9 0.01153 0.00000 -0.00000 0.00000 0.00000 0.01153 D10 -1.03268 0.00000 0.00001 -0.00000 0.00001 -1.03267 D11 1.05082 0.00000 0.00001 -0.00000 0.00001 1.05083 D12 3.11658 0.00000 0.00001 -0.00000 0.00001 3.11658 D13 1.96416 0.00000 0.00002 -0.00000 0.00001 1.96417 D14 -2.23552 0.00000 0.00002 -0.00001 0.00001 -2.23551 D15 -0.16977 0.00000 0.00002 -0.00001 0.00001 -0.16976 D16 -0.01784 -0.00000 0.00000 -0.00000 0.00000 -0.01784 D17 3.12836 0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02674 -0.00000 -0.00001 0.00000 -0.00001 -3.02674 D19 0.11946 -0.00000 -0.00001 0.00000 -0.00001 0.11945 D20 -0.00581 -0.00000 -0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D22 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 -0.00000 0.00000 3.13401 D26 0.01542 0.00000 -0.00000 0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00000 0.00001 -0.90486 D31 1.26214 0.00000 0.00001 0.00000 0.00001 1.26215 D32 -2.97465 0.00000 0.00000 0.00000 0.00001 -2.97464 D33 -2.97529 0.00000 0.00001 0.00000 0.00001 -2.97529 D34 -0.80828 0.00000 0.00001 0.00000 0.00001 -0.80827 D35 1.23811 0.00000 0.00001 0.00000 0.00001 1.23812 D36 1.19093 0.00000 0.00000 0.00000 0.00001 1.19094 D37 -2.92524 0.00000 0.00001 0.00000 0.00001 -2.92523 D38 -0.87885 0.00000 0.00000 0.00000 0.00001 -0.87884 D39 1.23647 0.00000 0.00000 -0.00000 0.00000 1.23647 D40 -0.84736 0.00000 0.00000 0.00000 0.00000 -0.84735 D41 -2.95359 0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 -0.00000 0.00000 -0.00000 0.00000 -2.99251 D43 1.20685 -0.00000 0.00000 -0.00000 0.00000 1.20685 D44 -0.89938 -0.00000 0.00000 -0.00000 0.00000 -0.89938 D45 -0.88365 0.00000 0.00000 -0.00000 0.00000 -0.88365 D46 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0.00001 -0.00000 0.00000 -1.21801 D65 -2.17722 0.00000 0.00001 -0.00001 0.00000 -2.17722 D66 0.95925 0.00000 0.00001 -0.00000 0.00000 0.95926 D67 -0.10619 0.00000 0.00001 -0.00001 0.00000 -0.10619 D68 3.03029 0.00000 0.00001 -0.00000 0.00000 3.03029 D69 -0.00150 0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D70 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13978 0.00000 -0.00000 0.00000 -0.00000 -3.13978 D72 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D73 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D74 0.01398 0.00000 -0.00000 0.00000 0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 -0.00000 0.00000 -3.13084 D77 3.13823 -0.00000 0.00000 -0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 -0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 -0.00000 0.00000 -0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93295 -0.00000 -0.00001 -0.00000 -0.00001 -2.93296 D90 0.21048 -0.00000 -0.00001 -0.00000 -0.00001 0.21047 D91 0.22422 -0.00000 -0.00001 -0.00000 -0.00001 0.22421 D92 -2.91554 -0.00000 -0.00001 0.00000 -0.00001 -2.91555 D93 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 -0.00000 0.00000 -0.00000 0.02608 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11734 -0.00000 -0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? 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=-3.911228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717598 2.594857 2 9 0 -3.548883 -0.960061 1.777143 3 9 0 -6.994219 -0.946756 -1.385129 4 8 0 -0.814731 0.224333 -1.276505 5 7 0 -2.100895 2.015144 0.698668 6 7 0 1.550645 -1.061472 0.252424 7 7 0 -1.835317 2.723431 -0.423102 8 7 0 -3.641116 3.568925 0.632078 9 7 0 8.615210 1.016012 -1.665442 10 6 0 -1.510278 -0.227867 -0.142810 11 6 0 -0.881166 -1.590435 0.278626 12 6 0 -1.349926 0.812070 0.993768 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814173 -2.562915 -0.903307 15 6 0 0.483997 -1.421575 0.894131 16 6 0 -3.942757 -0.784148 0.493862 17 6 0 -3.470353 -0.264271 -1.768848 18 6 0 2.651109 -0.991327 1.079922 19 6 0 -5.287147 -0.962656 0.219548 20 6 0 -4.810683 -0.433986 -2.097300 21 6 0 -3.184566 2.525698 1.303075 22 6 0 2.406351 -1.310042 2.386941 23 6 0 -5.698078 -0.780100 -1.091667 24 6 0 3.944754 -0.575514 0.504432 25 6 0 -2.785572 3.642715 -0.415838 26 6 0 5.143226 -0.716468 1.214014 27 6 0 3.977287 -0.024146 -0.781794 28 6 0 6.345927 -0.306965 0.661218 29 6 0 5.175272 0.386766 -1.344849 30 6 0 6.365641 0.248586 -0.623067 31 6 0 7.609869 0.672955 -1.200409 32 1 0 -1.538169 -2.008884 1.046678 33 1 0 -0.293298 1.071678 1.084135 34 1 0 -1.708867 0.423937 1.946047 35 1 0 -0.148191 -2.172046 -1.673132 36 1 0 -1.807150 -2.710095 -1.334773 37 1 0 -0.434979 -3.531406 -0.568759 38 1 0 -0.996049 1.174852 -1.371516 39 1 0 -2.754131 -0.000343 -2.537217 40 1 0 -5.985245 -1.232235 1.001560 41 1 0 -5.166321 -0.301451 -3.111709 42 1 0 -3.592555 2.113077 2.214421 43 1 0 3.089854 -1.315489 3.222835 44 1 0 -2.856080 4.391354 -1.191401 45 1 0 5.145754 -1.161586 2.203033 46 1 0 3.049095 0.078024 -1.331640 47 1 0 7.270692 -0.420545 1.215381 48 1 0 5.193861 0.815614 -2.340375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605622 4.266513 6.290415 0.000000 5 N 5.066094 3.480176 6.087667 2.960157 0.000000 6 N 2.560480 5.323554 8.701117 3.096114 4.795669 7 N 5.960089 4.620118 6.403908 2.831145 1.352985 8 N 7.148097 4.672408 5.975266 4.776760 2.188824 9 N 9.352007 12.795367 15.734844 9.471105 11.019174 10 C 3.850968 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368032 2.390864 3.829410 12 C 3.657715 2.930790 6.372649 2.405412 1.448594 13 C 5.008640 2.370848 4.132818 2.418723 2.855216 14 C 3.924689 4.151215 6.406020 2.812122 5.018028 15 C 1.746906 4.154133 7.832253 3.017841 4.304754 16 C 5.227042 1.353844 3.587265 3.733066 3.357148 17 C 6.243276 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239150 9.955442 4.363786 5.636113 19 C 6.532826 2.334025 2.342933 4.863088 4.387375 20 C 7.389341 4.108552 2.353285 4.132156 4.599851 21 C 5.930196 3.536663 5.813591 4.191256 1.341759 22 C 1.716892 5.996594 10.135640 5.113757 5.849991 23 C 7.487789 3.589080 1.339357 4.989001 4.894733 24 C 3.983821 7.610668 11.107178 5.144336 6.580206 25 C 7.092844 5.155323 6.302022 4.038601 2.088036 26 C 4.711249 8.713736 12.414755 6.525721 7.759161 27 C 4.967392 8.004206 11.026748 4.823890 6.579876 28 C 6.084898 9.978932 13.511342 7.437208 8.760273 29 C 6.286415 9.363314 12.242403 5.992595 7.731118 30 C 6.763062 10.272274 13.434859 7.210084 8.749282 31 C 8.194842 11.664060 14.694795 8.436880 9.985335 32 H 2.779297 2.382557 6.067148 3.302696 4.078061 33 H 3.339766 3.899623 7.421165 2.561739 2.075119 34 H 3.325770 2.308601 6.396130 3.350247 2.059509 35 H 4.385405 4.993797 6.960775 2.518774 5.193366 36 H 4.793115 3.972438 5.478831 3.098251 5.152577 37 H 3.834867 4.670275 7.097218 3.840663 5.928395 38 H 5.210803 4.581360 6.362346 0.972311 2.492477 39 H 6.448015 4.490700 4.494592 2.324036 3.867798 40 H 6.939632 2.571278 2.606877 5.834842 5.072021 41 H 8.342151 5.191410 2.595902 4.751921 5.411323 42 H 5.804308 3.104400 5.821568 4.844607 2.128884 43 H 2.454331 6.803615 11.093143 6.153120 6.663963 44 H 8.041766 6.158723 6.757007 4.640949 3.128744 45 H 4.446545 8.707394 12.660964 7.039555 8.054108 46 H 4.890847 7.367188 10.095602 3.866988 5.864894 47 H 6.788564 10.847573 14.509557 8.485248 9.696711 48 H 7.106889 9.825606 12.351831 6.130629 7.993005 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609352 10.661717 12.728452 0.000000 10 C 3.196929 2.982343 4.422279 10.314609 0.000000 11 C 2.488813 4.473507 5.861847 10.037636 1.558840 12 C 3.531722 2.428256 3.602863 10.315858 1.548867 13 C 4.647680 3.362951 4.198840 11.763889 1.535951 14 C 3.030249 5.405441 6.924484 10.114487 2.552522 15 C 1.295839 4.929035 6.479993 8.866221 2.545057 16 C 5.505694 4.193475 4.365701 12.868788 2.575219 17 C 5.470968 3.662067 4.526256 12.153627 2.547002 18 C 1.378657 6.015524 7.783865 6.865634 4.403986 19 C 6.838585 5.090714 4.838887 14.168411 3.864707 20 C 6.810391 4.650271 4.984044 13.510869 3.841248 21 C 6.032734 2.199831 1.321740 12.260749 3.532130 22 C 2.313046 6.492841 7.965909 7.770603 4.786515 23 C 7.377651 5.257625 5.110422 14.436948 4.329314 24 C 2.455896 6.719568 8.645120 5.390219 5.504286 25 C 6.432630 1.322165 1.354816 11.766007 4.084400 26 C 3.735013 7.950668 9.791216 4.831918 6.807996 27 C 2.834475 6.439271 8.541034 4.834573 5.528397 28 C 4.871460 8.791576 10.712814 3.509025 7.897637 29 C 4.217416 7.447012 9.579305 3.511681 6.820503 30 C 5.066254 8.568580 10.617684 2.595390 7.904920 31 C 6.467856 9.696402 11.761349 1.159592 9.225350 32 H 3.327041 4.964207 5.975470 10.936028 2.141888 33 H 2.939762 2.716224 4.201010 9.323346 2.162234 34 H 3.962224 3.304016 3.918041 10.953537 2.197182 35 H 2.797710 5.326787 7.104454 9.325286 2.824358 36 H 4.063488 5.509550 6.830668 11.073338 2.769542 37 H 3.273777 6.411329 7.882641 10.187622 3.500153 38 H 3.758188 2.000489 4.091743 9.617064 1.934365 39 H 5.238242 3.568283 4.854982 11.447920 2.707789 40 H 7.574959 5.907525 5.355614 15.011356 4.726909 41 H 7.550672 5.241574 5.596606 13.919698 4.710246 42 H 6.354502 3.227528 2.150735 12.856376 3.920769 43 H 3.355149 7.339144 8.710653 7.736970 5.802732 44 H 7.158014 2.101002 2.148895 11.966960 4.924219 45 H 4.091419 8.409834 10.102214 5.634195 7.118819 46 H 2.460297 5.628597 7.797532 5.654457 4.721734 47 H 5.835839 9.771827 11.632870 3.488634 8.887477 48 H 4.849648 7.531604 9.719723 3.493039 7.131874 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493730 0.000000 16 C 3.173290 3.085546 1.393359 3.860587 4.490287 17 C 3.557352 3.645101 1.394742 3.617764 4.905883 18 C 3.671236 4.389527 5.883453 4.290836 2.217207 19 C 4.450873 4.387571 2.448597 4.881509 5.828531 20 C 4.735346 4.804601 2.437983 4.682953 6.160976 21 C 4.826769 2.529446 3.452172 6.031656 5.404309 22 C 3.915530 4.533641 6.174226 4.771499 2.436466 23 C 5.073164 5.078431 2.793470 5.202541 6.524793 24 C 4.936655 5.495315 7.011513 5.345922 3.583926 25 C 5.612032 3.472840 4.080529 6.529463 6.168722 26 C 6.158901 6.674276 8.317520 6.586579 4.723126 27 C 5.213666 5.677242 6.993861 5.423855 4.118812 28 C 7.350139 7.783893 9.412271 7.668382 5.971502 29 C 6.574606 6.944655 8.260504 6.690967 5.503744 30 C 7.530688 7.903268 9.389224 7.715751 6.299608 31 C 8.911126 9.225600 10.690013 9.029043 7.717008 32 H 1.093918 2.827723 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175106 2.618511 34 H 2.742823 1.089183 2.866756 4.223812 3.053046 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726894 38 H 3.222263 2.418968 2.721293 3.771366 3.750349 39 H 3.737026 3.885828 2.128282 3.605534 4.927425 40 H 5.167453 5.066105 3.424095 5.669146 6.472904 41 H 5.614125 5.714869 3.422368 5.378889 7.016232 42 H 4.981459 2.865658 3.744812 6.269333 5.554746 43 H 4.951056 5.404340 7.173262 5.815715 3.496370 44 H 6.468622 4.455866 4.879412 7.253568 7.021089 45 H 6.341216 6.895760 8.601037 6.865407 4.849000 46 H 4.563295 5.029685 6.129387 4.699241 3.712490 47 H 8.288482 8.711114 10.405271 8.628073 6.867641 48 H 7.039474 7.344227 8.494958 7.041030 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490668 4.159605 6.817211 4.214676 4.792342 22 C 6.646163 7.273229 1.367401 8.000511 8.541748 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761990 1.475672 9.244406 9.134918 25 C 4.665163 4.190954 7.298572 5.279302 4.852616 26 C 9.114729 9.126647 2.510811 10.480566 10.494041 27 C 8.058039 7.516600 2.481970 9.365534 8.895332 28 C 10.301104 10.112685 3.780918 11.659907 11.493280 29 C 9.374986 8.680465 3.761656 10.664451 10.047841 30 C 10.420036 9.915776 4.270281 11.745833 11.293780 31 C 11.766770 11.134310 5.706054 13.077635 12.501994 32 H 2.754565 3.834605 4.311216 3.979142 4.803566 33 H 4.136553 4.474143 3.595211 5.461187 5.726720 34 H 2.925505 4.168561 4.665034 4.208031 5.167780 35 H 4.584851 3.832171 4.099937 5.608363 4.993956 36 H 3.407931 2.989435 5.353596 4.192832 3.844909 37 H 4.580513 4.618212 4.323666 5.546480 5.574695 38 H 4.000051 2.889832 4.899351 5.051134 4.203160 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387755 4.640382 7.064542 4.038724 5.153863 43 H 7.562224 8.310130 2.211256 8.906086 9.565530 44 H 5.550388 4.731344 8.028779 6.047007 5.284415 45 H 9.255526 9.529865 2.741098 10.621639 10.869816 46 H 7.277485 6.543051 2.667871 8.542958 7.913564 47 H 11.242519 11.148995 4.656682 12.608921 12.527316 48 H 9.698965 8.749937 4.629152 10.934669 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866296 0.000000 23 C 4.793833 8.835345 0.000000 24 C 7.815533 2.539696 9.776175 0.000000 25 C 2.088440 7.703339 5.338607 7.996102 0.000000 26 C 8.937096 3.036211 11.083956 1.399896 9.193733 27 C 7.882926 3.763277 9.709798 1.399801 7.701692 28 C 9.963245 4.416395 12.180087 2.421225 10.007212 29 C 9.026263 4.946953 10.938712 2.420743 8.650972 30 C 10.005085 5.212048 12.116563 2.794832 9.762569 31 C 11.234764 6.624045 13.387482 4.230630 10.839753 32 H 4.831025 4.224207 4.836039 5.693069 5.969551 33 H 3.243693 3.828576 6.113497 4.583709 3.882214 34 H 2.647357 4.487325 5.156667 5.919510 4.135012 35 H 6.336102 4.873698 5.751249 4.903356 6.507535 36 H 6.022379 5.793521 4.350092 6.404960 6.493069 37 H 6.910319 4.663022 5.961823 5.391762 7.550939 38 H 3.710503 5.645974 5.099924 5.567271 3.194693 39 H 4.616709 7.252118 3.371122 7.379533 4.215816 40 H 4.696464 8.505540 2.160668 9.964101 6.001005 41 H 5.604502 9.412638 2.142998 9.806287 5.337802 42 H 1.080399 6.909006 4.871747 8.183130 3.147900 43 H 7.603193 1.079780 9.804555 2.944169 8.505549 44 H 3.132249 8.544216 5.901766 8.590517 1.080246 45 H 9.154246 2.749581 11.339721 2.161279 9.635649 46 H 7.196622 4.020907 8.792440 2.144872 6.898482 47 H 10.862801 5.081887 13.177281 3.404603 10.968108 48 H 9.295007 5.885248 11.078805 3.404178 8.681457 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140257 8.074905 7.518566 8.387755 33 H 5.724519 4.787527 6.794028 6.022817 6.923401 34 H 6.984810 6.322519 8.189305 7.630383 8.475186 35 H 6.201081 4.735770 7.148516 5.915619 7.027951 36 H 7.666719 6.401548 8.731075 7.638381 8.720942 37 H 6.497578 5.640421 7.608584 6.886894 7.780727 38 H 6.924792 5.149703 7.760953 6.221495 7.457387 39 H 8.772275 6.956584 9.650650 8.027891 9.321812 40 H 11.142442 10.192736 12.370520 11.518852 12.544984 41 H 11.187978 9.439860 12.114737 10.513990 11.810250 42 H 9.236937 8.417097 10.346132 9.618905 10.521089 43 H 2.934370 4.300251 4.263920 5.301922 5.288485 44 H 9.791055 8.146123 10.496824 8.975683 10.125496 45 H 1.084571 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236393 3.322796 0.000000 34 H 9.838752 2.599351 1.779409 0.000000 35 H 8.276774 3.058763 4.259733 4.719459 0.000000 36 H 10.007164 2.497069 4.737581 4.538237 1.776550 37 H 9.099188 2.478858 4.892905 4.857137 1.774753 38 H 8.622239 4.034567 2.556312 3.475371 3.465769 39 H 10.471527 4.284519 4.507674 4.623012 3.500551 40 H 13.903437 4.514610 6.141099 4.682133 6.489101 41 H 12.955059 5.776763 6.575481 6.169365 5.545291 42 H 11.799547 4.751283 3.639664 2.544307 6.733423 43 H 6.629445 5.160916 4.660292 5.261513 5.932041 44 H 11.106875 6.907166 4.771390 5.186528 7.116386 45 H 4.584847 6.835928 5.985206 7.040295 6.638640 46 H 4.601286 5.572663 4.242040 5.788012 3.924546 47 H 2.673355 8.952504 7.710894 9.048729 8.151754 48 H 2.675251 8.047990 6.473156 8.134770 6.157015 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112138 4.660654 2.414703 0.000000 40 H 5.009890 6.209472 6.026411 4.947787 0.000000 41 H 4.499233 6.267758 4.753830 2.497872 4.296042 42 H 6.248794 7.041063 4.525600 5.267595 4.288020 43 H 6.833546 5.631244 6.633586 8.310232 9.343362 44 H 7.179930 8.307800 3.719952 4.594412 6.798934 45 H 7.953416 6.666593 7.480514 9.285830 11.195878 46 H 5.599708 5.074321 4.191397 5.927646 9.422309 47 H 9.703223 8.499293 8.807743 10.712405 13.282486 48 H 7.902912 7.329327 6.275566 7.992190 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455579 7.578031 0.000000 44 H 5.572003 4.163240 9.349207 0.000000 45 H 11.632936 9.331752 2.300089 10.314392 0.000000 46 H 8.414612 7.799198 4.763064 7.314067 4.292613 47 H 13.168795 11.199439 4.723368 11.467278 2.457633 48 H 10.448739 9.981517 6.318049 8.882996 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527199531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105457213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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= -0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2979 209. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000155 -0.000001715 -0.000001132 2 9 0.000000065 -0.000001210 -0.000000509 3 9 -0.000000082 0.000000880 -0.000000294 4 8 0.000000032 0.000000857 0.000000278 5 7 -0.000000095 -0.000000702 0.000001363 6 7 0.000000012 -0.000000123 -0.000000732 7 7 -0.000000072 0.000000150 0.000002193 8 7 -0.000000031 -0.000000394 0.000002515 9 7 -0.000000085 0.000001093 0.000000387 10 6 -0.000000095 0.000000096 0.000000031 11 6 -0.000000009 -0.000000249 -0.000000993 12 6 0.000000091 -0.000000543 0.000000750 13 6 -0.000000092 0.000000296 -0.000000043 14 6 -0.000000028 0.000000594 -0.000001574 15 6 -0.000000048 -0.000000642 -0.000000838 16 6 0.000000057 -0.000000283 -0.000000364 17 6 0.000000073 0.000001110 0.000000184 18 6 0.000000088 -0.000000751 -0.000000626 19 6 0.000000129 -0.000000189 -0.000000312 20 6 -0.000000107 0.000001373 -0.000000086 21 6 0.000000356 -0.000000926 0.000001887 22 6 0.000000090 -0.000001596 -0.000000915 23 6 -0.000000084 0.000000671 -0.000000132 24 6 0.000000022 -0.000000342 -0.000000491 25 6 -0.000000113 0.000000403 0.000002538 26 6 0.000000066 -0.000000777 -0.000000610 27 6 -0.000000009 0.000000500 -0.000000125 28 6 0.000000041 -0.000000479 -0.000000425 29 6 -0.000000092 0.000000929 0.000000121 30 6 -0.000000036 0.000000395 -0.000000002 31 6 -0.000000012 0.000000835 0.000000193 32 1 0.000000059 -0.000000710 -0.000001245 33 1 0.000000014 -0.000000739 0.000000847 34 1 0.000000059 -0.000001313 0.000000328 35 1 -0.000000057 0.000001094 -0.000001391 36 1 -0.000000037 0.000000865 -0.000001663 37 1 -0.000000004 0.000000356 -0.000002273 38 1 -0.000000111 0.000000880 0.000000812 39 1 -0.000000113 0.000001684 0.000000146 40 1 0.000000042 -0.000000702 -0.000000527 41 1 -0.000000141 0.000002050 0.000000035 42 1 0.000000061 -0.000001515 0.000001588 43 1 0.000000127 -0.000002158 -0.000000950 44 1 -0.000000060 0.000000792 0.000003096 45 1 0.000000101 -0.000001518 -0.000000922 46 1 -0.000000071 0.000000934 0.000000005 47 1 0.000000049 -0.000000857 -0.000000534 48 1 -0.000000104 0.000001599 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000069 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 72 DE= -6.59D-11 DEPred=-3.91D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00150 0.00312 0.00335 0.00440 0.00593 Eigenvalues --- 0.00826 0.01066 0.01242 0.01497 0.01580 Eigenvalues --- 0.01809 0.01863 0.02006 0.02100 0.02110 Eigenvalues --- 0.02152 0.02164 0.02184 0.02203 0.02210 Eigenvalues --- 0.02215 0.02225 0.02243 0.02271 0.02276 Eigenvalues --- 0.02280 0.02289 0.02292 0.02360 0.02507 Eigenvalues --- 0.02526 0.02730 0.02912 0.03170 0.03861 Eigenvalues --- 0.04902 0.05115 0.05185 0.05554 0.05632 Eigenvalues --- 0.05702 0.05830 0.06399 0.06422 0.06893 Eigenvalues --- 0.08141 0.08210 0.08304 0.09383 0.12468 Eigenvalues --- 0.14299 0.14745 0.15510 0.15964 0.15982 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16025 0.16105 0.16132 0.16325 0.17127 Eigenvalues --- 0.17778 0.19358 0.20484 0.21924 0.22306 Eigenvalues --- 0.22783 0.23067 0.23351 0.23957 0.24198 Eigenvalues --- 0.24413 0.24708 0.24778 0.24963 0.25155 Eigenvalues --- 0.25248 0.25815 0.25941 0.26881 0.27478 Eigenvalues --- 0.28758 0.29614 0.29855 0.31281 0.31563 Eigenvalues --- 0.32314 0.32631 0.33339 0.34174 0.34520 Eigenvalues --- 0.34562 0.34696 0.34863 0.34929 0.35103 Eigenvalues --- 0.35466 0.35496 0.35508 0.35625 0.35651 Eigenvalues --- 0.35740 0.35794 0.35990 0.36083 0.36351 Eigenvalues --- 0.36843 0.40114 0.40879 0.42074 0.42510 Eigenvalues --- 0.43127 0.43554 0.44921 0.45927 0.46427 Eigenvalues --- 0.46797 0.47001 0.47326 0.47741 0.47896 Eigenvalues --- 0.48125 0.48857 0.50147 0.50538 0.52240 Eigenvalues --- 0.52869 0.53572 0.54849 0.56632 0.61270 Eigenvalues --- 0.63573 0.65260 1.27844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.48942377D-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: 0.60278 0.39722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 0.00000 -0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 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0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 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0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 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 0.000035 0.000004 NO Predicted change in Energy=-1.934583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751540 -1.717613 2.594852 2 9 0 -3.548877 -0.960023 1.777152 3 9 0 -6.994225 -0.946766 -1.385108 4 8 0 -0.814735 0.224318 -1.276523 5 7 0 -2.100885 2.015147 0.698646 6 7 0 1.550641 -1.061472 0.252423 7 7 0 -1.835337 2.723413 -0.423144 8 7 0 -3.641086 3.568949 0.632087 9 7 0 8.615207 1.016041 -1.665414 10 6 0 -1.510278 -0.227871 -0.142821 11 6 0 -0.881168 -1.590439 0.278621 12 6 0 -1.349914 0.812074 0.993747 13 6 0 -2.997595 -0.431978 -0.467436 14 6 0 -0.814175 -2.562924 -0.903308 15 6 0 0.483993 -1.421579 0.894128 16 6 0 -3.942757 -0.784131 0.493870 17 6 0 -3.470359 -0.264298 -1.768851 18 6 0 2.651105 -0.991332 1.079922 19 6 0 -5.287148 -0.962640 0.219564 20 6 0 -4.810689 -0.434016 -2.097297 21 6 0 -3.184527 2.525726 1.303083 22 6 0 2.406347 -1.310056 2.386939 23 6 0 -5.698083 -0.780107 -1.091653 24 6 0 3.944751 -0.575514 0.504436 25 6 0 -2.785578 3.642711 -0.415861 26 6 0 5.143227 -0.716515 1.214001 27 6 0 3.977278 -0.024092 -0.781767 28 6 0 6.345928 -0.307004 0.661210 29 6 0 5.175263 0.386828 -1.344816 30 6 0 6.365637 0.248601 -0.623051 31 6 0 7.609866 0.672978 -1.200386 32 1 0 -1.538174 -2.008883 1.046673 33 1 0 -0.293284 1.071681 1.084103 34 1 0 -1.708848 0.423950 1.946032 35 1 0 -0.148191 -2.172059 -1.673134 36 1 0 -1.807151 -2.710104 -1.334774 37 1 0 -0.434983 -3.531414 -0.568755 38 1 0 -0.996069 1.174832 -1.371551 39 1 0 -2.754138 -0.000387 -2.537228 40 1 0 -5.985244 -1.232202 1.001582 41 1 0 -5.166330 -0.301500 -3.111706 42 1 0 -3.592489 2.113125 2.214450 43 1 0 3.089851 -1.315506 3.222832 44 1 0 -2.856102 4.391339 -1.191433 45 1 0 5.145758 -1.161678 2.203000 46 1 0 3.049082 0.078113 -1.331600 47 1 0 7.270697 -0.420622 1.215360 48 1 0 5.193849 0.815718 -2.340324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442541 0.000000 3 F 8.742492 4.676589 0.000000 4 O 4.605634 4.266513 6.290415 0.000000 5 N 5.066106 3.480157 6.087671 2.960159 0.000000 6 N 2.560480 5.323550 8.701115 3.096116 4.795659 7 N 5.960113 4.620089 6.403883 2.831141 1.352985 8 N 7.148101 4.672394 5.975307 4.776778 2.188824 9 N 9.352005 12.795352 15.734851 9.471107 11.019148 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124050 6.368027 2.390864 3.829410 12 C 3.657727 2.930783 6.372653 2.405411 1.448595 13 C 5.008640 2.370848 4.132818 2.418724 2.855216 14 C 3.924683 4.151235 6.406022 2.812118 5.018029 15 C 1.746906 4.154132 7.832248 3.017847 4.304753 16 C 5.227039 1.353844 3.587264 3.733066 3.357139 17 C 6.243273 3.614462 3.609800 2.744717 3.627653 18 C 2.535912 6.239142 9.955438 4.363793 5.636107 19 C 6.532819 2.334025 2.342933 4.863088 4.387369 20 C 7.389335 4.108552 2.353285 4.132158 4.599862 21 C 5.930196 3.536657 5.813637 4.191272 1.341758 22 C 1.716892 5.996588 10.135634 5.113768 5.849996 23 C 7.487781 3.589080 1.339356 4.989001 4.894737 24 C 3.983821 7.610658 11.107178 5.144341 6.580194 25 C 7.092860 5.155297 6.302019 4.038610 2.088036 26 C 4.711248 8.713731 12.414754 6.525732 7.759170 27 C 4.967390 8.004189 11.026750 4.823886 6.579832 28 C 6.084897 9.978924 13.511343 7.437218 8.760276 29 C 6.286413 9.363297 12.242408 5.992592 7.731073 30 C 6.763060 10.272261 13.434863 7.210087 8.749260 31 C 8.194840 11.664046 14.694800 8.436883 9.985310 32 H 2.779296 2.382569 6.067136 3.302695 4.078062 33 H 3.339788 3.899618 7.421168 2.561735 2.075121 34 H 3.325773 2.308595 6.396137 3.350247 2.059509 35 H 4.385401 4.993813 6.960782 2.518770 5.193365 36 H 4.793110 3.972465 5.478835 3.098244 5.152580 37 H 3.834856 4.670297 7.097218 3.840660 5.928395 38 H 5.210829 4.581350 6.362329 0.972311 2.492482 39 H 6.448015 4.490700 4.494591 2.324038 3.867816 40 H 6.939625 2.571279 2.606877 5.834842 5.072011 41 H 8.342145 5.191410 2.595903 4.751922 5.411339 42 H 5.804296 3.104411 5.821645 4.844626 2.128883 43 H 2.454332 6.803607 11.093136 6.153133 6.663970 44 H 8.041787 6.158693 6.756991 4.640957 3.128744 45 H 4.446545 8.707393 12.660959 7.039569 8.054137 46 H 4.890844 7.367166 10.095606 3.866974 5.864824 47 H 6.788564 10.847569 14.509557 8.485260 9.696727 48 H 7.106887 9.825585 12.351839 6.130620 7.992941 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609353 10.661717 12.728416 0.000000 10 C 3.196925 2.982335 4.422293 10.314603 0.000000 11 C 2.488813 4.473503 5.861857 10.037637 1.558840 12 C 3.531707 2.428257 3.602864 10.315832 1.548867 13 C 4.647678 3.362930 4.198863 11.763888 1.535951 14 C 3.030253 5.405431 6.924502 10.114497 2.552522 15 C 1.295839 4.929042 6.479994 8.866221 2.545058 16 C 5.505691 4.193446 4.365709 12.868783 2.575219 17 C 5.470967 3.662054 4.526305 12.153636 2.547002 18 C 1.378657 6.015538 7.783855 6.865633 4.403985 19 C 6.838582 5.090683 4.838904 14.168408 3.864707 20 C 6.810390 4.650255 4.984098 13.510880 3.841248 21 C 6.032719 2.199830 1.321740 12.260703 3.532145 22 C 2.313047 6.492866 7.965905 7.770600 4.786519 23 C 7.377649 5.257601 5.110460 14.436953 4.329314 24 C 2.455896 6.719578 8.645102 5.390219 5.504283 25 C 6.432631 1.322165 1.354816 11.765997 4.084403 26 C 3.735010 7.950704 9.791219 4.831917 6.808000 27 C 2.834479 6.439246 8.540983 4.834573 5.528385 28 C 4.871458 8.791606 10.712811 3.509025 7.897639 29 C 4.217420 7.446987 9.579251 3.511681 6.820492 30 C 5.066254 8.568584 10.617654 2.595390 7.904915 31 C 6.467857 9.696403 11.761315 1.159592 9.225345 32 H 3.327041 4.964201 5.975478 10.936029 2.141887 33 H 2.939744 2.716236 4.201005 9.323312 2.162233 34 H 3.962203 3.304016 3.918038 10.953502 2.197182 35 H 2.797714 5.326779 7.104472 9.325298 2.824358 36 H 4.063491 5.509535 6.830693 11.073348 2.769543 37 H 3.273782 6.411322 7.882656 10.187636 3.500153 38 H 3.758202 2.000487 4.091757 9.617078 1.934364 39 H 5.238242 3.568282 4.855038 11.447934 2.707789 40 H 7.574956 5.907492 5.355619 15.011350 4.726909 41 H 7.550671 5.241563 5.596671 13.919714 4.710246 42 H 6.354479 3.227528 2.150735 12.856313 3.920790 43 H 3.355149 7.339174 8.710647 7.736964 5.802737 44 H 7.158020 2.101002 2.148895 11.966964 4.924219 45 H 4.091412 8.409889 10.102238 5.634195 7.118826 46 H 2.460306 5.628539 7.797458 5.654457 4.721714 47 H 5.835835 9.771872 11.632880 3.488633 8.887481 48 H 4.849653 7.531555 9.719649 3.493039 7.131858 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081921 0.000000 15 C 1.506993 2.891772 3.867121 2.493729 0.000000 16 C 3.173293 3.085543 1.393360 3.860600 4.490285 17 C 3.557344 3.645108 1.394742 3.617756 4.905880 18 C 3.671235 4.389517 5.883452 4.290836 2.217207 19 C 4.450874 4.387571 2.448597 4.881520 5.828528 20 C 4.735339 4.804608 2.437983 4.682946 6.160971 21 C 4.826779 2.529446 3.452202 6.031674 5.404304 22 C 3.915530 4.533643 6.174226 4.771496 2.436466 23 C 5.073160 5.078435 2.793470 5.202544 6.524789 24 C 4.936655 5.495298 7.011512 5.345926 3.583926 25 C 5.612035 3.472842 4.080527 6.529467 6.168728 26 C 6.158897 6.674277 8.317521 6.586567 4.723123 27 C 5.213671 5.677200 6.993856 5.423879 4.118814 28 C 7.350136 7.783888 9.412273 7.668375 5.971499 29 C 6.574610 6.944613 8.260499 6.690990 5.503746 30 C 7.530688 7.903244 9.389223 7.715758 6.299608 31 C 8.911127 9.225575 10.690012 9.029052 7.717008 32 H 1.093918 2.827728 2.628510 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175103 2.618510 34 H 2.742822 1.089183 2.866759 4.223813 3.053036 35 H 2.164459 4.178689 3.549745 1.090386 2.748401 36 H 2.171207 4.246977 2.712801 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726893 38 H 3.222265 2.418975 2.721281 3.771360 3.750365 39 H 3.737016 3.885836 2.128282 3.605516 4.927422 40 H 5.167456 5.066104 3.424095 5.669161 6.472901 41 H 5.614116 5.714877 3.422368 5.378877 7.016227 42 H 4.981473 2.865657 3.744858 6.269360 5.554736 43 H 4.951056 5.404344 7.173262 5.815712 3.496371 44 H 6.468623 4.455867 4.879403 7.253568 7.021098 45 H 6.341207 6.895777 8.601039 6.865380 4.848994 46 H 4.563304 5.029623 6.129378 4.699284 3.712495 47 H 8.288478 8.711119 10.405275 8.628057 6.867638 48 H 7.039481 7.344173 8.494951 7.041064 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790906 0.000000 19 C 1.383654 2.782481 7.984792 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490687 4.159654 6.817192 4.214704 4.792397 22 C 6.646159 7.273230 1.367401 8.000505 8.541746 23 C 2.365390 2.384830 8.629559 1.386173 1.385123 24 C 7.890273 7.761993 1.475672 9.244402 9.134920 25 C 4.665147 4.190969 7.298578 5.279287 4.852629 26 C 9.114727 9.126651 2.510811 10.480563 10.494043 27 C 8.058030 7.516603 2.481970 9.365528 8.895337 28 C 10.301101 10.112690 3.780918 11.659904 11.493285 29 C 9.374977 8.680470 3.761655 10.664446 10.047849 30 C 10.420030 9.915782 4.270280 11.745829 11.293788 31 C 11.766765 11.134317 5.706053 13.077632 12.502003 32 H 2.754565 3.834592 4.311216 3.979138 4.803552 33 H 4.136552 4.474146 3.595201 5.461187 5.726725 34 H 2.925506 4.168569 4.665014 4.208035 5.167788 35 H 4.584864 3.832168 4.099938 5.608376 4.993956 36 H 3.407950 2.989423 5.353596 4.192848 3.844900 37 H 4.580525 4.618201 4.323666 5.546490 5.574686 38 H 4.000037 2.889818 4.899374 5.051118 4.203145 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387798 4.640446 7.064508 4.038782 5.153940 43 H 7.562219 8.310132 2.211255 8.906079 9.565528 44 H 5.550364 4.731350 8.028794 6.046981 5.284415 45 H 9.255526 9.529866 2.741097 10.621636 10.869815 46 H 7.277473 6.543053 2.667871 8.542951 7.913569 47 H 11.242519 11.149001 4.656681 12.608920 12.527321 48 H 9.698955 8.749943 4.629152 10.934664 10.085221 21 22 23 24 25 21 C 0.000000 22 C 6.866283 0.000000 23 C 4.793878 8.835340 0.000000 24 C 7.815505 2.539695 9.776175 0.000000 25 C 2.088440 7.703355 5.338604 7.996105 0.000000 26 C 8.937088 3.036212 11.083956 1.399896 9.193761 27 C 7.882869 3.763273 9.709799 1.399801 7.701659 28 C 9.963229 4.416395 12.180088 2.421224 10.007234 29 C 9.026203 4.946949 10.938715 2.420743 8.650938 30 C 10.005045 5.212046 12.116566 2.794831 9.762564 31 C 11.234721 6.624042 13.387486 4.230629 10.839744 32 H 4.831036 4.224207 4.836028 5.693069 5.969551 33 H 3.243684 3.828585 6.113500 4.583689 3.882218 34 H 2.647353 4.487316 5.156674 5.919485 4.135010 35 H 6.336118 4.873695 5.751256 4.903360 6.507541 36 H 6.022407 5.793518 4.350097 6.404963 6.493072 37 H 6.910334 4.663015 5.961823 5.391766 7.550943 38 H 3.710517 5.646003 5.099908 5.567292 3.194701 39 H 4.616761 7.252121 3.371122 7.379539 4.215845 40 H 4.696482 8.505533 2.160668 9.964095 6.000981 41 H 5.604563 9.412637 2.142998 9.806292 5.337824 42 H 1.080399 6.908976 4.871820 8.183087 3.147900 43 H 7.603178 1.079780 9.804550 2.944167 8.505567 44 H 3.132249 8.544239 5.901751 8.590530 1.080246 45 H 9.154258 2.749585 11.339718 2.161278 9.635698 46 H 7.196544 4.020902 8.792440 2.144873 6.898420 47 H 10.862797 5.081888 13.177283 3.404603 10.968146 48 H 9.294930 5.885243 11.078809 3.404178 8.681400 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807300 6.140261 8.074902 7.518570 8.387756 33 H 5.724523 4.787472 6.794023 6.022764 6.923371 34 H 6.984801 6.322472 8.189290 7.630337 8.475154 35 H 6.201069 4.735798 7.148508 5.915645 7.027960 36 H 7.666708 6.401570 8.731068 7.638403 8.720949 37 H 6.497560 5.640454 7.608573 6.886926 7.780738 38 H 6.924827 5.149703 7.760984 6.221496 7.457404 39 H 8.772282 6.956591 9.650659 8.027901 9.321822 40 H 11.142438 10.192729 12.370516 11.518844 12.544978 41 H 11.187982 9.439870 12.114744 10.514003 11.810262 42 H 9.236909 8.417030 10.346096 9.618833 10.521033 43 H 2.934373 4.300243 4.263921 5.301914 5.288480 44 H 9.791095 8.146100 10.496860 8.975660 10.125503 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236361 3.322804 0.000000 34 H 9.838718 2.599356 1.779409 0.000000 35 H 8.276785 3.058763 4.259724 4.719456 0.000000 36 H 10.007173 2.497069 4.737579 4.538243 1.776550 37 H 9.099200 2.478858 4.892902 4.857137 1.774753 38 H 8.622254 4.034567 2.556322 3.475376 3.465765 39 H 10.471540 4.284504 4.507679 4.623021 3.500539 40 H 13.903431 4.514610 6.141099 4.682136 6.489116 41 H 12.955074 5.776746 6.575486 6.169375 5.545287 42 H 11.799487 4.751301 3.639649 2.544301 6.733446 43 H 6.629439 5.160916 4.660303 5.261504 5.932038 44 H 11.106880 6.907163 4.771397 5.186527 7.116390 45 H 4.584847 6.835920 5.985232 7.040302 6.638612 46 H 4.601286 5.572671 4.241958 5.787950 3.924598 47 H 2.673354 8.952499 7.710902 9.048724 8.151737 48 H 2.675251 8.047997 6.473086 8.134712 6.157056 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968871 4.807083 0.000000 39 H 3.112113 4.660635 2.414694 0.000000 40 H 5.009912 6.209488 6.026396 4.947787 0.000000 41 H 4.499216 6.267742 4.753817 2.497872 4.296041 42 H 6.248837 7.041086 4.525616 5.267657 4.288069 43 H 6.833543 5.631237 6.633618 8.310237 9.343353 44 H 7.179926 8.307801 3.719957 4.594433 6.798901 45 H 7.953390 6.666553 7.480557 9.285834 11.195874 46 H 5.599747 5.074379 4.191376 5.927652 9.422299 47 H 9.703208 8.499270 8.807781 10.712415 13.282483 48 H 7.902946 7.329376 6.275553 7.992202 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.056016 0.000000 43 H 10.455578 7.577995 0.000000 44 H 5.572013 4.163240 9.349234 0.000000 45 H 11.632934 9.331743 2.300103 10.314453 0.000000 46 H 8.414623 7.799116 4.763054 7.314012 4.292613 47 H 13.168801 11.199413 4.723371 11.467331 2.457634 48 H 10.448756 9.981431 6.318039 8.882946 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525749446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104007582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3055 230. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000105 -0.000001793 -0.000001063 2 9 0.000000121 -0.000001224 -0.000000456 3 9 -0.000000172 0.000000882 -0.000000315 4 8 -0.000000218 0.000000846 0.000000130 5 7 -0.000000193 -0.000000548 0.000001630 6 7 -0.000000141 -0.000000213 -0.000000659 7 7 0.000000133 0.000000468 0.000002064 8 7 0.000000052 -0.000000536 0.000002593 9 7 -0.000000137 0.000001084 0.000000403 10 6 0.000000055 0.000000170 0.000000025 11 6 0.000000109 -0.000000222 -0.000000809 12 6 0.000000064 -0.000000705 0.000000558 13 6 -0.000000089 0.000000223 -0.000000019 14 6 -0.000000034 0.000000593 -0.000001602 15 6 0.000000112 -0.000000517 -0.000001091 16 6 0.000000165 -0.000000314 -0.000000364 17 6 -0.000000139 0.000001165 -0.000000045 18 6 0.000000137 -0.000000724 -0.000000680 19 6 -0.000000131 -0.000000184 -0.000000440 20 6 -0.000000041 0.000001379 -0.000000050 21 6 0.000000085 -0.000000966 0.000001901 22 6 0.000000085 -0.000001576 -0.000000872 23 6 0.000000105 0.000000671 -0.000000089 24 6 0.000000008 -0.000000356 -0.000000476 25 6 -0.000000059 0.000000250 0.000002420 26 6 0.000000021 -0.000000837 -0.000000612 27 6 -0.000000085 0.000000515 -0.000000089 28 6 0.000000007 -0.000000480 -0.000000319 29 6 -0.000000116 0.000000907 0.000000077 30 6 -0.000000045 0.000000392 -0.000000007 31 6 0.000000191 0.000000898 0.000000106 32 1 -0.000000002 -0.000000716 -0.000001178 33 1 0.000000048 -0.000000714 0.000000813 34 1 0.000000074 -0.000001341 0.000000391 35 1 -0.000000075 0.000001079 -0.000001360 36 1 -0.000000061 0.000000872 -0.000001667 37 1 -0.000000022 0.000000343 -0.000002263 38 1 0.000000057 0.000000897 0.000000917 39 1 -0.000000057 0.000001697 0.000000221 40 1 0.000000074 -0.000000714 -0.000000482 41 1 -0.000000138 0.000002053 0.000000083 42 1 0.000000052 -0.000001510 0.000001570 43 1 0.000000131 -0.000002162 -0.000000930 44 1 -0.000000064 0.000000787 0.000003107 45 1 0.000000107 -0.000001439 -0.000000930 46 1 -0.000000061 0.000000868 -0.000000014 47 1 0.000000077 -0.000000807 -0.000000496 48 1 -0.000000096 0.000001556 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000863 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 0.000000059 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 73 DE= 8.64D-11 DEPred=-1.93D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00174 0.00308 0.00311 0.00472 0.00593 Eigenvalues --- 0.00845 0.01063 0.01267 0.01498 0.01563 Eigenvalues --- 0.01805 0.01858 0.02006 0.02100 0.02109 Eigenvalues --- 0.02152 0.02164 0.02181 0.02202 0.02209 Eigenvalues --- 0.02215 0.02225 0.02242 0.02269 0.02271 Eigenvalues --- 0.02278 0.02288 0.02289 0.02353 0.02515 Eigenvalues --- 0.02524 0.02741 0.02918 0.03153 0.03861 Eigenvalues --- 0.04887 0.05130 0.05229 0.05557 0.05632 Eigenvalues --- 0.05701 0.05834 0.06341 0.06396 0.06906 Eigenvalues --- 0.08136 0.08204 0.08276 0.09374 0.12491 Eigenvalues --- 0.14245 0.14860 0.15552 0.15974 0.15976 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16106 0.16121 0.16328 0.17098 Eigenvalues --- 0.17738 0.19378 0.20578 0.21917 0.22254 Eigenvalues --- 0.22780 0.22935 0.23359 0.24023 0.24122 Eigenvalues --- 0.24438 0.24701 0.24786 0.24972 0.25149 Eigenvalues --- 0.25266 0.25781 0.25937 0.26811 0.27463 Eigenvalues --- 0.28853 0.29494 0.29700 0.31288 0.31543 Eigenvalues --- 0.32274 0.32633 0.33334 0.34182 0.34518 Eigenvalues --- 0.34560 0.34696 0.34857 0.34925 0.35102 Eigenvalues --- 0.35470 0.35498 0.35505 0.35620 0.35656 Eigenvalues --- 0.35736 0.35793 0.35986 0.36076 0.36334 Eigenvalues --- 0.36869 0.40164 0.40874 0.42087 0.42526 Eigenvalues --- 0.43128 0.43579 0.44976 0.45917 0.46385 Eigenvalues --- 0.46786 0.47007 0.47346 0.47738 0.47890 Eigenvalues --- 0.48136 0.48818 0.50147 0.50586 0.52246 Eigenvalues --- 0.52863 0.53574 0.54805 0.56581 0.61279 Eigenvalues --- 0.63564 0.65273 1.27908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.90097767D-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= 1.74150392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93292 0.00000 0.00000 -0.00001 -0.00001 -2.93293 D90 0.21051 -0.00000 0.00000 -0.00001 -0.00001 0.21049 D91 0.22425 -0.00000 0.00000 -0.00001 -0.00001 0.22424 D92 -2.91551 -0.00000 0.00000 -0.00001 -0.00001 -2.91552 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 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-0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.408041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717592 2.594864 2 9 0 -3.548883 -0.960058 1.777143 3 9 0 -6.994214 -0.946769 -1.385135 4 8 0 -0.814729 0.224336 -1.276501 5 7 0 -2.100901 2.015148 0.698665 6 7 0 1.550645 -1.061466 0.252429 7 7 0 -1.835321 2.723434 -0.423106 8 7 0 -3.641127 3.568924 0.632064 9 7 0 8.615212 1.016004 -1.665448 10 6 0 -1.510278 -0.227863 -0.142807 11 6 0 -0.881165 -1.590430 0.278634 12 6 0 -1.349931 0.812076 0.993769 13 6 0 -2.997591 -0.431975 -0.467433 14 6 0 -0.814172 -2.562914 -0.903296 15 6 0 0.483998 -1.421567 0.894138 16 6 0 -3.942757 -0.784148 0.493861 17 6 0 -3.470350 -0.264273 -1.768848 18 6 0 2.651111 -0.991323 1.079925 19 6 0 -5.287145 -0.962661 0.219546 20 6 0 -4.810678 -0.433993 -2.097303 21 6 0 -3.184576 2.525700 1.303066 22 6 0 2.406355 -1.310038 2.386944 23 6 0 -5.698074 -0.780108 -1.091670 24 6 0 3.944756 -0.575513 0.504433 25 6 0 -2.785580 3.642714 -0.415849 26 6 0 5.143232 -0.716500 1.214000 27 6 0 3.977283 -0.024115 -0.781781 28 6 0 6.345934 -0.306999 0.661202 29 6 0 5.175269 0.386795 -1.344837 30 6 0 6.365642 0.248583 -0.623069 31 6 0 7.609871 0.672949 -1.200413 32 1 0 -1.538169 -2.008876 1.046687 33 1 0 -0.293303 1.071687 1.084140 34 1 0 -1.708874 0.423945 1.946048 35 1 0 -0.148190 -2.172047 -1.673122 36 1 0 -1.807149 -2.710096 -1.334760 37 1 0 -0.434977 -3.531403 -0.568744 38 1 0 -0.996051 1.174853 -1.371516 39 1 0 -2.754126 -0.000345 -2.537216 40 1 0 -5.985244 -1.232240 1.001556 41 1 0 -5.166314 -0.301461 -3.111712 42 1 0 -3.592567 2.113079 2.214411 43 1 0 3.089860 -1.315486 3.222836 44 1 0 -2.856087 4.391351 -1.191414 45 1 0 5.145764 -1.161643 2.203008 46 1 0 3.049088 0.078079 -1.331616 47 1 0 7.270702 -0.420605 1.215354 48 1 0 5.193854 0.815666 -2.340353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605624 4.266512 6.290415 0.000000 5 N 5.066101 3.480175 6.087667 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096112 4.795672 7 N 5.960095 4.620119 6.403910 2.831145 1.352985 8 N 7.148106 4.672407 5.975263 4.776758 2.188824 9 N 9.352006 12.795369 15.734841 9.471104 11.019183 10 C 3.850972 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368029 2.390864 3.829409 12 C 3.657723 2.930790 6.372649 2.405412 1.448594 13 C 5.008644 2.370847 4.132818 2.418723 2.855214 14 C 3.924687 4.151210 6.406014 2.812125 5.018028 15 C 1.746906 4.154133 7.832252 3.017840 4.304756 16 C 5.227047 1.353844 3.587264 3.733065 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239152 9.955441 4.363785 5.636120 19 C 6.532830 2.334025 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353285 4.132157 4.599850 21 C 5.930206 3.536662 5.813588 4.191255 1.341759 22 C 1.716892 5.996599 10.135642 5.113758 5.850001 23 C 7.487792 3.589080 1.339356 4.989001 4.894733 24 C 3.983821 7.610670 11.107177 5.144335 6.580215 25 C 7.092851 5.155323 6.302021 4.038599 2.088036 26 C 4.711249 8.713743 12.414755 6.525724 7.759184 27 C 4.967390 8.004203 11.026744 4.823885 6.579867 28 C 6.084897 9.978938 13.511341 7.437211 8.760296 29 C 6.286414 9.363311 12.242399 5.992590 7.731111 30 C 6.763061 10.272276 13.434857 7.210083 8.749291 31 C 8.194841 11.664062 14.694792 8.436880 9.985344 32 H 2.779298 2.382553 6.067146 3.302696 4.078058 33 H 3.339772 3.899621 7.421165 2.561740 2.075120 34 H 3.325780 2.308599 6.396128 3.350247 2.059509 35 H 4.385403 4.993792 6.960768 2.518776 5.193367 36 H 4.793113 3.972431 5.478823 3.098254 5.152576 37 H 3.834862 4.670269 7.097212 3.840665 5.928394 38 H 5.210807 4.581360 6.362345 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324036 3.867796 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751921 5.411322 42 H 5.804319 3.104398 5.821563 4.844605 2.128883 43 H 2.454332 6.803622 11.093147 6.153121 6.663975 44 H 8.041773 6.158724 6.757008 4.640948 3.128744 45 H 4.446546 8.707404 12.660964 7.039560 8.054142 46 H 4.890845 7.367179 10.095597 3.866977 5.864867 47 H 6.788564 10.847583 14.509557 8.485252 9.696742 48 H 7.106887 9.825600 12.351827 6.130622 7.992987 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661725 12.728465 0.000000 10 C 3.196929 2.982343 4.422277 10.314610 0.000000 11 C 2.488813 4.473507 5.861846 10.037635 1.558840 12 C 3.531726 2.428256 3.602863 10.315866 1.548867 13 C 4.647679 3.362951 4.198836 11.763889 1.535951 14 C 3.030249 5.405442 6.924481 10.114486 2.552523 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505693 4.193476 4.365698 12.868789 2.575219 17 C 5.470966 3.662067 4.526251 12.153625 2.547002 18 C 1.378657 6.015529 7.783874 6.865634 4.403987 19 C 6.838583 5.090716 4.838885 14.168411 3.864707 20 C 6.810388 4.650272 4.984039 13.510866 3.841248 21 C 6.032737 2.199831 1.321740 12.260761 3.532129 22 C 2.313047 6.492849 7.965922 7.770602 4.786518 23 C 7.377648 5.257627 5.110418 14.436946 4.329314 24 C 2.455896 6.719574 8.645130 5.390219 5.504287 25 C 6.432632 1.322165 1.354817 11.766017 4.084399 26 C 3.735011 7.950690 9.791245 4.831918 6.808002 27 C 2.834477 6.439258 8.541023 4.834573 5.528393 28 C 4.871459 8.791597 10.712843 3.509025 7.897642 29 C 4.217418 7.447002 9.579296 3.511681 6.820500 30 C 5.066253 8.568587 10.617696 2.595390 7.904921 31 C 6.467856 9.696409 11.761361 1.159592 9.225351 32 H 3.327041 4.964206 5.975466 10.936028 2.141887 33 H 2.939767 2.716224 4.201011 9.323356 2.162234 34 H 3.962228 3.304016 3.918041 10.953546 2.197181 35 H 2.797710 5.326789 7.104452 9.325285 2.824359 36 H 4.063487 5.509551 6.830663 11.073337 2.769543 37 H 3.273776 6.411330 7.882638 10.187620 3.500153 38 H 3.758188 2.000490 4.091740 9.617068 1.934365 39 H 5.238240 3.568282 4.854976 11.447917 2.707789 40 H 7.574958 5.907527 5.355613 15.011357 4.726909 41 H 7.550669 5.241575 5.596601 13.919693 4.710246 42 H 6.354506 3.227528 2.150735 12.856389 3.920767 43 H 3.355150 7.339153 8.710669 7.736968 5.802736 44 H 7.158015 2.101002 2.148895 11.966970 4.924217 45 H 4.091415 8.409866 10.102256 5.634196 7.118826 46 H 2.460303 5.628565 7.797501 5.654457 4.721724 47 H 5.835836 9.771857 11.632910 3.488634 8.887484 48 H 4.849651 7.531581 9.719701 3.493039 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860582 4.490287 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671235 4.389534 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828530 20 C 4.735345 4.804601 2.437983 4.682949 6.160975 21 C 4.826768 2.529446 3.452169 6.031653 5.404311 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073162 5.078431 2.793470 5.202536 6.524793 24 C 4.936654 5.495322 7.011513 5.345920 3.583926 25 C 5.612031 3.472840 4.080526 6.529462 6.168723 26 C 6.158898 6.674295 8.317523 6.586566 4.723124 27 C 5.213669 5.677236 6.993858 5.423865 4.118813 28 C 7.350137 7.783910 9.412274 7.668372 5.971500 29 C 6.574608 6.944650 8.260500 6.690975 5.503745 30 C 7.530687 7.903275 9.389224 7.715749 6.299608 31 C 8.911126 9.225608 10.690013 9.029042 7.717008 32 H 1.093918 2.827721 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742822 1.089183 2.866755 4.223811 3.053050 35 H 2.164460 4.178694 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222264 2.418970 2.721292 3.771368 3.750351 39 H 3.737027 3.885827 2.128281 3.605535 4.927424 40 H 5.167450 5.066105 3.424095 5.669139 6.472903 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981457 2.865657 3.744807 6.269329 5.554748 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468621 4.455866 4.879410 7.253567 7.021090 45 H 6.341210 6.895787 8.601041 6.865386 4.848996 46 H 4.563300 5.029665 6.129379 4.699264 3.712493 47 H 8.288479 8.711137 10.405276 8.628057 6.867639 48 H 7.039478 7.344215 8.494952 7.041045 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490666 4.159600 6.817221 4.214674 4.792338 22 C 6.646167 7.273231 1.367401 8.000515 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761989 1.475672 9.244407 9.134916 25 C 4.665162 4.190951 7.298579 5.279302 4.852613 26 C 9.114734 9.126647 2.510811 10.480568 10.494040 27 C 8.058036 7.516596 2.481969 9.365531 8.895328 28 C 10.301108 10.112685 3.780918 11.659909 11.493279 29 C 9.374983 8.680461 3.761655 10.664447 10.047837 30 C 10.420036 9.915774 4.270281 11.745832 11.293778 31 C 11.766771 11.134307 5.706053 13.077635 12.501991 32 H 2.754563 3.834606 4.311216 3.979140 4.803566 33 H 4.136553 4.474143 3.595220 5.461187 5.726721 34 H 2.925503 4.168560 4.665043 4.208030 5.167778 35 H 4.584846 3.832167 4.099935 5.608357 4.993951 36 H 3.407924 2.989434 5.353594 4.192824 3.844906 37 H 4.580508 4.618211 4.323662 5.546474 5.574692 38 H 4.000050 2.889830 4.899354 5.051133 4.203158 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387750 4.640377 7.064552 4.038720 5.153858 43 H 7.562230 8.310133 2.211256 8.906091 9.565532 44 H 5.550387 4.731341 8.028785 6.047007 5.284412 45 H 9.255533 9.529865 2.741098 10.621644 10.869815 46 H 7.277478 6.543045 2.667870 8.542952 7.913559 47 H 11.242525 11.148996 4.656682 12.608926 12.527315 48 H 9.698960 8.749932 4.629152 10.934664 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793829 8.835347 0.000000 24 C 7.815544 2.539696 9.776174 0.000000 25 C 2.088440 7.703349 5.338606 7.996111 0.000000 26 C 8.937124 3.036212 11.083957 1.399896 9.193760 27 C 7.882917 3.763274 9.709794 1.399801 7.701679 28 C 9.963272 4.416396 12.180087 2.421225 10.007238 29 C 9.026257 4.946950 10.938709 2.420743 8.650962 30 C 10.005096 5.212047 12.116561 2.794832 9.762579 31 C 11.234776 6.624043 13.387480 4.230629 10.839762 32 H 4.831022 4.224208 4.836037 5.693069 5.969549 33 H 3.243693 3.828585 6.113497 4.583718 3.882214 34 H 2.647357 4.487337 5.156665 5.919519 4.135012 35 H 6.336100 4.873695 5.751243 4.903354 6.507535 36 H 6.022374 5.793519 4.350086 6.404958 6.493067 37 H 6.910316 4.663017 5.961817 5.391759 7.550938 38 H 3.710501 5.645979 5.099923 5.567274 3.194691 39 H 4.616704 7.252118 3.371122 7.379531 4.215812 40 H 4.696463 8.505545 2.160668 9.964102 6.001005 41 H 5.604497 9.412639 2.142998 9.806285 5.337798 42 H 1.080399 6.909021 4.871741 8.183141 3.147900 43 H 7.603209 1.079780 9.804559 2.944168 8.505561 44 H 3.132249 8.544225 5.901765 8.590524 1.080246 45 H 9.154287 2.749585 11.339722 2.161278 9.635687 46 H 7.196594 4.020903 8.792434 2.144873 6.898449 47 H 10.862839 5.081889 13.177283 3.404603 10.968145 48 H 9.294988 5.885245 11.078800 3.404178 8.681433 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074903 7.518568 8.387755 33 H 5.724543 4.787520 6.794049 6.022813 6.923411 34 H 6.984831 6.322515 8.189324 7.630381 8.475195 35 H 6.201068 4.735782 7.148505 5.915629 7.027950 36 H 7.666708 6.401557 8.731065 7.638390 8.720940 37 H 6.497560 5.640434 7.608568 6.886905 7.780724 38 H 6.924804 5.149696 7.760964 6.221489 7.457391 39 H 8.772273 6.956579 9.650648 8.027886 9.321808 40 H 11.142446 10.192733 12.370524 11.518849 12.544985 41 H 11.187976 9.439856 12.114734 10.513985 11.810246 42 H 9.236966 8.417090 10.346160 9.618901 10.521102 43 H 2.934373 4.300246 4.263922 5.301917 5.288483 44 H 9.791081 8.146109 10.496850 8.975671 10.125504 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236403 3.322795 0.000000 34 H 9.838761 2.599348 1.779409 0.000000 35 H 8.276773 3.058763 4.259738 4.719460 0.000000 36 H 10.007163 2.497068 4.737583 4.538234 1.776550 37 H 9.099185 2.478858 4.892907 4.857136 1.774753 38 H 8.622243 4.034567 2.556314 3.475372 3.465772 39 H 10.471524 4.284521 4.507674 4.623011 3.500550 40 H 13.903438 4.514607 6.141099 4.682132 6.489094 41 H 12.955055 5.776763 6.575481 6.169364 5.545287 42 H 11.799560 4.751278 3.639664 2.544306 6.733421 43 H 6.629442 5.160917 4.660301 5.261526 5.932038 44 H 11.106884 6.907164 4.771391 5.186528 7.116386 45 H 4.584847 6.835922 5.985238 7.040325 6.638618 46 H 4.601286 5.572668 4.242017 5.787996 3.924574 47 H 2.673355 8.952501 7.710923 9.048755 8.151737 48 H 2.675252 8.047994 6.473143 8.134760 6.157034 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807088 0.000000 39 H 3.112141 4.660655 2.414700 0.000000 40 H 5.009881 6.209465 6.026411 4.947787 0.000000 41 H 4.499231 6.267756 4.753829 2.497873 4.296042 42 H 6.248788 7.041059 4.525598 5.267590 4.288016 43 H 6.833544 5.631239 6.633591 8.310233 9.343368 44 H 7.179928 8.307799 3.719950 4.594407 6.798936 45 H 7.953396 6.666562 7.480530 9.285828 11.195884 46 H 5.599729 5.074351 4.191378 5.927640 9.422302 47 H 9.703208 8.499269 8.807757 10.712404 13.282492 48 H 7.902927 7.329349 6.275554 7.992185 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055928 0.000000 43 H 10.455581 7.578048 0.000000 44 H 5.572000 4.163240 9.349218 0.000000 45 H 11.632933 9.331793 2.300100 10.314430 0.000000 46 H 8.414608 7.799174 4.763057 7.314032 4.292613 47 H 13.168792 11.199477 4.723372 11.467315 2.457633 48 H 10.448735 9.981500 6.318043 8.882968 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525735486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103993089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000075 -0.000001692 -0.000001157 2 9 -0.000000011 -0.000001217 -0.000000362 3 9 -0.000000109 0.000000874 -0.000000301 4 8 0.000000033 0.000000742 0.000000330 5 7 -0.000000070 -0.000000354 0.000001415 6 7 0.000000053 -0.000000121 -0.000000620 7 7 -0.000000198 0.000000006 0.000001876 8 7 -0.000000002 -0.000000437 0.000002563 9 7 -0.000000113 0.000001101 0.000000412 10 6 -0.000000011 -0.000000027 -0.000000060 11 6 -0.000000033 -0.000000072 -0.000001040 12 6 0.000000155 -0.000000664 0.000000688 13 6 -0.000000070 0.000000314 -0.000000128 14 6 -0.000000042 0.000000584 -0.000001581 15 6 0.000000032 -0.000000703 -0.000000861 16 6 0.000000091 -0.000000361 -0.000000317 17 6 0.000000010 0.000001165 0.000000117 18 6 0.000000088 -0.000000716 -0.000000675 19 6 -0.000000053 -0.000000176 -0.000000378 20 6 -0.000000128 0.000001360 -0.000000045 21 6 0.000000213 -0.000000907 0.000001827 22 6 0.000000116 -0.000001635 -0.000000987 23 6 0.000000039 0.000000727 -0.000000209 24 6 0.000000005 -0.000000350 -0.000000516 25 6 0.000000083 0.000000386 0.000002787 26 6 0.000000022 -0.000000770 -0.000000689 27 6 -0.000000003 0.000000506 -0.000000071 28 6 -0.000000009 -0.000000440 -0.000000464 29 6 -0.000000046 0.000000877 0.000000167 30 6 -0.000000083 0.000000393 0.000000008 31 6 0.000000034 0.000000831 0.000000163 32 1 0.000000112 -0.000000740 -0.000001235 33 1 0.000000034 -0.000000725 0.000000822 34 1 0.000000056 -0.000001326 0.000000425 35 1 -0.000000049 0.000001110 -0.000001384 36 1 -0.000000043 0.000000863 -0.000001663 37 1 0.000000004 0.000000360 -0.000002285 38 1 -0.000000076 0.000000939 0.000000875 39 1 -0.000000158 0.000001626 0.000000162 40 1 0.000000055 -0.000000692 -0.000000509 41 1 -0.000000120 0.000002034 0.000000088 42 1 0.000000053 -0.000001477 0.000001628 43 1 0.000000133 -0.000002140 -0.000000925 44 1 -0.000000081 0.000000774 0.000003098 45 1 0.000000102 -0.000001498 -0.000000886 46 1 -0.000000050 0.000000909 -0.000000001 47 1 0.000000059 -0.000000826 -0.000000519 48 1 -0.000000096 0.000001583 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000046 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 74 DE= -4.00D-11 DEPred=-2.41D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00154 0.00313 0.00369 0.00436 0.00602 Eigenvalues --- 0.00838 0.01065 0.01267 0.01499 0.01567 Eigenvalues --- 0.01805 0.01860 0.02007 0.02100 0.02110 Eigenvalues --- 0.02152 0.02164 0.02183 0.02203 0.02210 Eigenvalues --- 0.02215 0.02225 0.02243 0.02270 0.02273 Eigenvalues --- 0.02278 0.02288 0.02292 0.02355 0.02509 Eigenvalues --- 0.02525 0.02729 0.02917 0.03167 0.03859 Eigenvalues --- 0.04909 0.05124 0.05237 0.05558 0.05632 Eigenvalues --- 0.05701 0.05846 0.06378 0.06402 0.06868 Eigenvalues --- 0.08138 0.08204 0.08288 0.09374 0.12476 Eigenvalues --- 0.14399 0.14898 0.15547 0.15974 0.15976 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16026 0.16106 0.16121 0.16343 0.17102 Eigenvalues --- 0.17767 0.19382 0.20544 0.21946 0.22272 Eigenvalues --- 0.22785 0.23064 0.23352 0.24029 0.24179 Eigenvalues --- 0.24432 0.24716 0.24781 0.24971 0.25139 Eigenvalues --- 0.25263 0.25772 0.25938 0.26838 0.27466 Eigenvalues --- 0.28864 0.29500 0.29725 0.31357 0.31534 Eigenvalues --- 0.32228 0.32710 0.33309 0.34195 0.34518 Eigenvalues --- 0.34561 0.34699 0.34860 0.34930 0.35115 Eigenvalues --- 0.35478 0.35501 0.35507 0.35621 0.35657 Eigenvalues --- 0.35739 0.35792 0.35988 0.36081 0.36326 Eigenvalues --- 0.36883 0.40163 0.40907 0.42094 0.42521 Eigenvalues --- 0.43190 0.43596 0.45000 0.45980 0.46431 Eigenvalues --- 0.46788 0.47008 0.47347 0.47749 0.47900 Eigenvalues --- 0.48129 0.48886 0.50149 0.50498 0.52259 Eigenvalues --- 0.52850 0.53564 0.54824 0.56547 0.61270 Eigenvalues --- 0.63549 0.65183 1.27932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.82122756D-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= 1.53544264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 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2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90486 D31 1.26215 0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97465 0.00000 0.00000 0.00000 0.00000 -2.97464 D33 -2.97529 0.00000 0.00000 0.00001 0.00001 -2.97528 D34 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80827 D35 1.23812 0.00000 0.00000 0.00001 0.00001 1.23812 D36 1.19094 0.00000 0.00000 0.00000 0.00000 1.19094 D37 -2.92523 0.00000 0.00000 0.00000 0.00000 -2.92523 D38 -0.87884 0.00000 0.00000 0.00000 0.00000 -0.87884 D39 1.23647 0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84735 0.00000 0.00000 0.00000 0.00000 -0.84735 D41 -2.95359 0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 -0.00000 0.00000 0.00000 0.00000 -2.99250 D43 1.20685 -0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89938 -0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88365 -0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 0.00000 0.00000 0.00001 0.00001 -3.05923 D49 0.07891 0.00000 0.00000 0.00001 0.00001 0.07891 D50 1.16215 0.00000 0.00000 0.00001 0.00001 1.16216 D51 -1.98289 0.00000 0.00000 0.00001 0.00001 -1.98288 D52 -0.95619 -0.00000 0.00000 0.00001 0.00001 -0.95618 D53 2.18195 -0.00000 0.00000 0.00001 0.00001 2.18196 D54 1.11775 -0.00000 0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 0.00000 -0.00000 -0.00000 1.05869 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 D64 -1.21801 0.00000 0.00000 0.00000 0.00000 -1.21801 D65 -2.17722 0.00000 0.00000 0.00000 0.00000 -2.17721 D66 0.95926 0.00000 0.00000 0.00000 0.00000 0.95926 D67 -0.10618 0.00000 0.00000 0.00000 0.00000 -0.10618 D68 3.03029 0.00000 0.00000 0.00000 0.00000 3.03029 D69 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D74 0.01398 0.00000 0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 0.00000 0.00001 0.00001 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93293 0.00000 0.00000 0.00005 0.00005 -2.93288 D90 0.21049 0.00000 0.00000 0.00005 0.00005 0.21055 D91 0.22424 0.00000 0.00000 0.00006 0.00006 0.22430 D92 -2.91552 0.00000 0.00000 0.00006 0.00006 -2.91546 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00001 0.00001 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.059625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717590 2.594866 2 9 0 -3.548884 -0.960030 1.777151 3 9 0 -6.994218 -0.946779 -1.385124 4 8 0 -0.814731 0.224321 -1.276511 5 7 0 -2.100894 2.015151 0.698646 6 7 0 1.550643 -1.061467 0.252430 7 7 0 -1.835330 2.723421 -0.423137 8 7 0 -3.641107 3.568941 0.632059 9 7 0 8.615210 1.016023 -1.665429 10 6 0 -1.510278 -0.227868 -0.142812 11 6 0 -0.881167 -1.590433 0.278636 12 6 0 -1.349924 0.812080 0.993756 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814174 -2.562923 -0.903289 15 6 0 0.483996 -1.421568 0.894140 16 6 0 -3.942758 -0.784137 0.493867 17 6 0 -3.470352 -0.264297 -1.768850 18 6 0 2.651109 -0.991324 1.079926 19 6 0 -5.287148 -0.962651 0.219556 20 6 0 -4.810681 -0.434019 -2.097302 21 6 0 -3.184553 2.525720 1.303063 22 6 0 2.406353 -1.310038 2.386946 23 6 0 -5.698077 -0.780117 -1.091663 24 6 0 3.944754 -0.575511 0.504435 25 6 0 -2.785579 3.642712 -0.415871 26 6 0 5.143236 -0.716558 1.213979 27 6 0 3.977273 -0.024051 -0.781752 28 6 0 6.345938 -0.307052 0.661185 29 6 0 5.175258 0.386865 -1.344803 30 6 0 6.365639 0.248593 -0.623059 31 6 0 7.609868 0.672965 -1.200399 32 1 0 -1.538171 -2.008875 1.046691 33 1 0 -0.293295 1.071689 1.084119 34 1 0 -1.708864 0.423957 1.946039 35 1 0 -0.148191 -2.172060 -1.673117 36 1 0 -1.807150 -2.710107 -1.334753 37 1 0 -0.434978 -3.531410 -0.568732 38 1 0 -0.996062 1.174836 -1.371539 39 1 0 -2.754129 -0.000383 -2.537224 40 1 0 -5.985247 -1.232217 1.001570 41 1 0 -5.166318 -0.301502 -3.111713 42 1 0 -3.592530 2.113114 2.214420 43 1 0 3.089859 -1.315481 3.222837 44 1 0 -2.856093 4.391341 -1.191444 45 1 0 5.145772 -1.161755 2.202963 46 1 0 3.049071 0.078188 -1.331569 47 1 0 7.270713 -0.420705 1.215317 48 1 0 5.193838 0.815786 -2.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605627 4.266513 6.290416 0.000000 5 N 5.066105 3.480166 6.087672 2.960158 0.000000 6 N 2.560480 5.323555 8.701114 3.096111 4.795666 7 N 5.960105 4.620103 6.403898 2.831142 1.352985 8 N 7.148106 4.672400 5.975291 4.776769 2.188824 9 N 9.352003 12.795363 15.734846 9.471105 11.019165 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124047 6.368028 2.390863 3.829410 12 C 3.657726 2.930786 6.372653 2.405411 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855216 14 C 3.924685 4.151225 6.406015 2.812121 5.018029 15 C 1.746906 4.154136 7.832250 3.017842 4.304755 16 C 5.227046 1.353844 3.587264 3.733066 3.357144 17 C 6.243276 3.614462 3.609800 2.744717 3.627650 18 C 2.535912 6.239152 9.955440 4.363786 5.636116 19 C 6.532828 2.334024 2.342933 4.863088 4.387373 20 C 7.389341 4.108552 2.353285 4.132158 4.599859 21 C 5.930203 3.536659 5.813617 4.191264 1.341758 22 C 1.716892 5.996600 10.135640 5.113762 5.850002 23 C 7.487789 3.589080 1.339356 4.989001 4.894738 24 C 3.983820 7.610668 11.107176 5.144336 6.580206 25 C 7.092857 5.155309 6.302025 4.038605 2.088036 26 C 4.711249 8.713748 12.414755 6.525731 7.759203 27 C 4.967388 8.004192 11.026745 4.823876 6.579821 28 C 6.084897 9.978941 13.511343 7.437217 8.760308 29 C 6.286411 9.363300 12.242401 5.992584 7.731067 30 C 6.763059 10.272271 13.434859 7.210084 8.749275 31 C 8.194838 11.664057 14.694796 8.436880 9.985327 32 H 2.779297 2.382565 6.067142 3.302695 4.078061 33 H 3.339779 3.899620 7.421168 2.561738 2.075120 34 H 3.325780 2.308597 6.396134 3.350247 2.059509 35 H 4.385402 4.993804 6.960771 2.518772 5.193366 36 H 4.793111 3.972450 5.478826 3.098251 5.152579 37 H 3.834858 4.670286 7.097213 3.840662 5.928395 38 H 5.210818 4.581354 6.362335 0.972311 2.492479 39 H 6.448015 4.490700 4.494591 2.324038 3.867809 40 H 6.939636 2.571278 2.606877 5.834843 5.072017 41 H 8.342149 5.191410 2.595903 4.751922 5.411334 42 H 5.804311 3.104404 5.821610 4.844616 2.128883 43 H 2.454333 6.803622 11.093144 6.153125 6.663976 44 H 8.041781 6.158708 6.757005 4.640953 3.128744 45 H 4.446546 8.707414 12.660961 7.039570 8.054184 46 H 4.890841 7.367160 10.095597 3.866957 5.864789 47 H 6.788564 10.847590 14.509559 8.485262 9.696771 48 H 7.106884 9.825584 12.351830 6.130610 7.992921 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609353 10.661720 12.728438 0.000000 10 C 3.196927 2.982339 4.422286 10.314608 0.000000 11 C 2.488813 4.473505 5.861852 10.037637 1.558840 12 C 3.531718 2.428256 3.602863 10.315850 1.548868 13 C 4.647678 3.362941 4.198852 11.763889 1.535951 14 C 3.030250 5.405436 6.924493 10.114494 2.552522 15 C 1.295840 4.929039 6.479995 8.866221 2.545058 16 C 5.505693 4.193461 4.365705 12.868788 2.575219 17 C 5.470964 3.662063 4.526283 12.153630 2.547002 18 C 1.378657 6.015535 7.783866 6.865633 4.403986 19 C 6.838583 5.090700 4.838898 14.168410 3.864707 20 C 6.810387 4.650266 4.984075 13.510873 3.841248 21 C 6.032729 2.199830 1.321740 12.260731 3.532138 22 C 2.313047 6.492860 7.965917 7.770598 4.786520 23 C 7.377648 5.257615 5.110444 14.436950 4.329314 24 C 2.455896 6.719577 8.645117 5.390218 5.504285 25 C 6.432631 1.322165 1.354816 11.766005 4.084402 26 C 3.735006 7.950723 9.791262 4.831917 6.808007 27 C 2.834484 6.439220 8.540970 4.834573 5.528382 28 C 4.871455 8.791625 10.712854 3.509025 7.897646 29 C 4.217423 7.446966 9.579243 3.511681 6.820490 30 C 5.066254 8.568584 10.617674 2.595390 7.904918 31 C 6.467857 9.696405 11.761336 1.159592 9.225349 32 H 3.327041 4.964204 5.975474 10.936029 2.141887 33 H 2.939756 2.716231 4.201008 9.323335 2.162233 34 H 3.962219 3.304017 3.918039 10.953526 2.197182 35 H 2.797711 5.326783 7.104462 9.325295 2.824358 36 H 4.063488 5.509543 6.830680 11.073345 2.769543 37 H 3.273778 6.411326 7.882648 10.187629 3.500153 38 H 3.758195 2.000488 4.091749 9.617075 1.934365 39 H 5.238237 3.568285 4.855013 11.447924 2.707789 40 H 7.574958 5.907510 5.355618 15.011355 4.726909 41 H 7.550666 5.241572 5.596644 13.919702 4.710246 42 H 6.354494 3.227528 2.150735 12.856350 3.920779 43 H 3.355149 7.339165 8.710661 7.736960 5.802737 44 H 7.158017 2.101002 2.148895 11.966964 4.924219 45 H 4.091404 8.409921 10.102300 5.634196 7.118835 46 H 2.460315 5.628488 7.797415 5.654458 4.721703 47 H 5.835831 9.771902 11.632939 3.488633 8.887491 48 H 4.849659 7.531519 9.719621 3.493040 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173291 3.085544 1.393360 3.860591 4.490288 17 C 3.557347 3.645106 1.394742 3.617757 4.905880 18 C 3.671235 4.389528 5.883453 4.290833 2.217207 19 C 4.450873 4.387571 2.448597 4.881511 5.828530 20 C 4.735341 4.804606 2.437983 4.682945 6.160972 21 C 4.826774 2.529446 3.452187 6.031665 5.404309 22 C 3.915531 4.533650 6.174229 4.771494 2.436466 23 C 5.073161 5.078434 2.793470 5.202538 6.524791 24 C 4.936655 5.495312 7.011513 5.345922 3.583926 25 C 5.612034 3.472841 4.080529 6.529466 6.168726 26 C 6.158893 6.674307 8.317526 6.586549 4.723120 27 C 5.213675 5.677198 6.993852 5.423892 4.118817 28 C 7.350133 7.783916 9.412277 7.668359 5.971497 29 C 6.574614 6.944615 8.260496 6.691000 5.503748 30 C 7.530688 7.903261 9.389224 7.715754 6.299608 31 C 8.911127 9.225592 10.690013 9.029049 7.717008 32 H 1.093918 2.827724 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618512 34 H 2.742823 1.089183 2.866757 4.223812 3.053046 35 H 2.164459 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246977 2.712797 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418973 2.721285 3.771364 3.750358 39 H 3.737019 3.885833 2.128282 3.605521 4.927421 40 H 5.167454 5.066105 3.424095 5.669150 6.472904 41 H 5.614119 5.714875 3.422368 5.378878 7.016227 42 H 4.981466 2.865657 3.744835 6.269346 5.554744 43 H 4.951057 5.404350 7.173266 5.815711 3.496371 44 H 6.468623 4.455867 4.879409 7.253569 7.021094 45 H 6.341198 6.895816 8.601046 6.865349 4.848987 46 H 4.563313 5.029602 6.129368 4.699314 3.712500 47 H 8.288472 8.711156 10.405281 8.628034 6.867635 48 H 7.039488 7.344165 8.494945 7.041085 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790904 0.000000 19 C 1.383653 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490678 4.159631 6.817209 4.214691 4.792372 22 C 6.646167 7.273231 1.367401 8.000513 8.541749 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890277 7.761989 1.475671 9.244406 9.134916 25 C 4.665156 4.190965 7.298579 5.279297 4.852627 26 C 9.114737 9.126649 2.510810 10.480570 10.494040 27 C 8.058029 7.516595 2.481969 9.365526 8.895329 28 C 10.301110 10.112688 3.780917 11.659911 11.493281 29 C 9.374976 8.680462 3.761655 10.664443 10.047840 30 C 10.420034 9.915776 4.270280 11.745831 11.293781 31 C 11.766769 11.134311 5.706052 13.077635 12.501996 32 H 2.754566 3.834599 4.311216 3.979141 4.803559 33 H 4.136552 4.474146 3.595213 5.461187 5.726724 34 H 2.925505 4.168565 4.665033 4.208033 5.167784 35 H 4.584854 3.832163 4.099934 5.608365 4.993949 36 H 3.407937 2.989426 5.353593 4.192835 3.844900 37 H 4.580518 4.618204 4.323661 5.546483 5.574687 38 H 4.000042 2.889822 4.899365 5.051123 4.203150 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387776 4.640415 7.064534 4.038755 5.153904 43 H 7.562229 8.310133 2.211255 8.906090 9.565531 44 H 5.550377 4.731351 8.028790 6.046997 5.284420 45 H 9.255538 9.529865 2.741095 10.621646 10.869813 46 H 7.277465 6.543042 2.667870 8.542943 7.913559 47 H 11.242531 11.149000 4.656681 12.608929 12.527318 48 H 9.698951 8.749933 4.629152 10.934658 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793858 8.835346 0.000000 24 C 7.815526 2.539695 9.776174 0.000000 25 C 2.088440 7.703354 5.338610 7.996108 0.000000 26 C 8.937135 3.036214 11.083957 1.399895 9.193789 27 C 7.882863 3.763269 9.709793 1.399801 7.701635 28 C 9.963275 4.416396 12.180089 2.421224 10.007261 29 C 9.026203 4.946945 10.938709 2.420743 8.650918 30 C 10.005070 5.212044 12.116563 2.794831 9.762569 31 C 11.234747 6.624040 13.387483 4.230628 10.839751 32 H 4.831030 4.224208 4.836034 5.693069 5.969551 33 H 3.243688 3.828588 6.113500 4.583706 3.882217 34 H 2.647355 4.487332 5.156670 5.919506 4.135011 35 H 6.336109 4.873694 5.751246 4.903356 6.507538 36 H 6.022392 5.793518 4.350089 6.404960 6.493072 37 H 6.910326 4.663013 5.961819 5.391760 7.550941 38 H 3.710509 5.645993 5.099914 5.567284 3.194696 39 H 4.616737 7.252118 3.371122 7.379532 4.215835 40 H 4.696475 8.505544 2.160668 9.964101 6.000995 41 H 5.604536 9.412637 2.142998 9.806285 5.337818 42 H 1.080399 6.909004 4.871786 8.183117 3.147900 43 H 7.603197 1.079780 9.804558 2.944165 8.505565 44 H 3.132249 8.544234 5.901762 8.590526 1.080246 45 H 9.154322 2.749591 11.339721 2.161278 9.635741 46 H 7.196511 4.020896 8.792432 2.144873 6.898368 47 H 10.862859 5.081891 13.177285 3.404603 10.968187 48 H 9.294912 5.885238 11.078801 3.404178 8.681361 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518574 8.387756 33 H 5.724558 4.787470 6.794058 6.022767 6.923392 34 H 6.984838 6.322476 8.189326 7.630345 8.475176 35 H 6.201050 4.735813 7.148492 5.915657 7.027956 36 H 7.666691 6.401583 8.731053 7.638414 8.720946 37 H 6.497533 5.640471 7.608548 6.886939 7.780731 38 H 6.924829 5.149683 7.760987 6.221479 7.457398 39 H 8.772275 6.956581 9.650652 8.027890 9.321813 40 H 11.142448 10.192728 12.370525 11.518844 12.544983 41 H 11.187975 9.439860 12.114736 10.513992 11.810252 42 H 9.236966 8.417032 10.346153 9.618842 10.521067 43 H 2.934378 4.300235 4.263923 5.301906 5.288476 44 H 9.791116 8.146068 10.496881 8.975631 10.125501 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236383 3.322798 0.000000 34 H 9.838742 2.599352 1.779409 0.000000 35 H 8.276781 3.058763 4.259731 4.719459 0.000000 36 H 10.007170 2.497069 4.737581 4.538239 1.776550 37 H 9.099194 2.478859 4.892904 4.857138 1.774753 38 H 8.622250 4.034567 2.556321 3.475375 3.465767 39 H 10.471530 4.284511 4.507678 4.623017 3.500539 40 H 13.903436 4.514611 6.141099 4.682134 6.489104 41 H 12.955062 5.776755 6.575485 6.169370 5.545281 42 H 11.799523 4.751292 3.639656 2.544303 6.733434 43 H 6.629435 5.160918 4.660303 5.261521 5.932037 44 H 11.106879 6.907165 4.771395 5.186527 7.116387 45 H 4.584848 6.835910 5.985277 7.040350 6.638581 46 H 4.601286 5.572678 4.241934 5.787937 3.924635 47 H 2.673354 8.952494 7.710945 9.048768 8.151713 48 H 2.675252 8.048003 6.473079 8.134710 6.157080 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807085 0.000000 39 H 3.112124 4.660641 2.414697 0.000000 40 H 5.009896 6.209478 6.026402 4.947787 0.000000 41 H 4.499220 6.267746 4.753821 2.497872 4.296041 42 H 6.248814 7.041074 4.525607 5.267628 4.288046 43 H 6.833543 5.631236 6.633605 8.310233 9.343367 44 H 7.179929 8.307801 3.719954 4.594426 6.798920 45 H 7.953361 6.666508 7.480564 9.285827 11.195887 46 H 5.599776 5.074418 4.191341 5.927640 9.422293 47 H 9.703185 8.499235 8.807788 10.712408 13.282496 48 H 7.902967 7.329402 6.275530 7.992190 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055978 0.000000 43 H 10.455579 7.578027 0.000000 44 H 5.572014 4.163240 9.349227 0.000000 45 H 11.632928 9.331817 2.300120 10.314490 0.000000 46 H 8.414612 7.799092 4.763043 7.313952 4.292612 47 H 13.168794 11.199486 4.723377 11.467366 2.457635 48 H 10.448744 9.981422 6.318029 8.882897 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524434780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102692657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000158 -0.000001885 -0.000001064 2 9 0.000000127 -0.000001213 -0.000000445 3 9 -0.000000161 0.000000897 -0.000000315 4 8 -0.000000233 0.000000885 0.000000160 5 7 -0.000000241 -0.000000609 0.000001404 6 7 -0.000000142 -0.000000179 -0.000000659 7 7 0.000000192 0.000000474 0.000002070 8 7 0.000000113 -0.000000409 0.000002625 9 7 -0.000000116 0.000001097 0.000000395 10 6 0.000000075 0.000000149 0.000000004 11 6 0.000000062 -0.000000139 -0.000000862 12 6 0.000000073 -0.000000748 0.000000587 13 6 -0.000000077 0.000000246 0.000000060 14 6 -0.000000030 0.000000599 -0.000001572 15 6 0.000000111 -0.000000492 -0.000001084 16 6 0.000000170 -0.000000305 -0.000000381 17 6 -0.000000102 0.000001159 -0.000000025 18 6 0.000000184 -0.000000797 -0.000000638 19 6 -0.000000155 -0.000000167 -0.000000501 20 6 -0.000000066 0.000001369 -0.000000061 21 6 0.000000115 -0.000000868 0.000001992 22 6 0.000000058 -0.000001523 -0.000000905 23 6 0.000000109 0.000000647 -0.000000033 24 6 -0.000000017 -0.000000370 -0.000000507 25 6 -0.000000142 0.000000066 0.000002431 26 6 0.000000007 -0.000000821 -0.000000641 27 6 -0.000000067 0.000000494 -0.000000054 28 6 0.000000032 -0.000000415 -0.000000434 29 6 -0.000000019 0.000000894 0.000000110 30 6 -0.000000005 0.000000403 0.000000001 31 6 0.000000042 0.000000841 0.000000182 32 1 -0.000000011 -0.000000738 -0.000001173 33 1 0.000000041 -0.000000701 0.000000806 34 1 0.000000064 -0.000001333 0.000000390 35 1 -0.000000067 0.000001085 -0.000001365 36 1 -0.000000072 0.000000863 -0.000001674 37 1 -0.000000009 0.000000344 -0.000002278 38 1 0.000000049 0.000000891 0.000000908 39 1 -0.000000078 0.000001695 0.000000186 40 1 0.000000090 -0.000000704 -0.000000494 41 1 -0.000000129 0.000002055 0.000000077 42 1 0.000000030 -0.000001535 0.000001606 43 1 0.000000114 -0.000002155 -0.000000923 44 1 -0.000000061 0.000000773 0.000003126 45 1 0.000000104 -0.000001426 -0.000000898 46 1 -0.000000069 0.000000859 -0.000000027 47 1 0.000000046 -0.000000793 -0.000000495 48 1 -0.000000099 0.000001541 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000046 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 75 DE= -6.96D-11 DEPred=-2.06D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00174 0.00312 0.00324 0.00464 0.00596 Eigenvalues --- 0.00844 0.01065 0.01272 0.01499 0.01566 Eigenvalues --- 0.01804 0.01859 0.02007 0.02100 0.02110 Eigenvalues --- 0.02153 0.02164 0.02183 0.02203 0.02210 Eigenvalues --- 0.02215 0.02225 0.02242 0.02270 0.02271 Eigenvalues --- 0.02278 0.02289 0.02291 0.02355 0.02517 Eigenvalues --- 0.02527 0.02764 0.02922 0.03173 0.03865 Eigenvalues --- 0.04894 0.05121 0.05219 0.05556 0.05632 Eigenvalues --- 0.05701 0.05855 0.06330 0.06397 0.06918 Eigenvalues --- 0.08135 0.08203 0.08286 0.09380 0.12494 Eigenvalues --- 0.14296 0.14893 0.15544 0.15969 0.15975 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16026 0.16103 0.16121 0.16350 0.17083 Eigenvalues --- 0.17730 0.19367 0.20572 0.21926 0.22275 Eigenvalues --- 0.22778 0.23000 0.23360 0.24020 0.24151 Eigenvalues --- 0.24437 0.24715 0.24792 0.24969 0.25145 Eigenvalues --- 0.25260 0.25771 0.25937 0.26832 0.27455 Eigenvalues --- 0.28851 0.29516 0.29725 0.31334 0.31520 Eigenvalues --- 0.32312 0.32625 0.33310 0.34199 0.34518 Eigenvalues --- 0.34563 0.34698 0.34856 0.34927 0.35113 Eigenvalues --- 0.35471 0.35498 0.35507 0.35619 0.35658 Eigenvalues --- 0.35738 0.35803 0.35987 0.36082 0.36328 Eigenvalues --- 0.36888 0.40175 0.40871 0.42094 0.42526 Eigenvalues --- 0.43174 0.43575 0.44962 0.45953 0.46452 Eigenvalues --- 0.46792 0.47049 0.47318 0.47751 0.47891 Eigenvalues --- 0.48130 0.48944 0.50122 0.50598 0.52242 Eigenvalues --- 0.52865 0.53570 0.54810 0.56599 0.61288 Eigenvalues --- 0.63599 0.65210 1.27882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.32729840D-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= 1.74130219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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-3.12977 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00001 -0.00001 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.743758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717600 2.594861 2 9 0 -3.548882 -0.960054 1.777145 3 9 0 -6.994217 -0.946770 -1.385129 4 8 0 -0.814731 0.224333 -1.276505 5 7 0 -2.100899 2.015149 0.698660 6 7 0 1.550644 -1.061464 0.252429 7 7 0 -1.835322 2.723430 -0.423114 8 7 0 -3.641118 3.568931 0.632066 9 7 0 8.615211 1.016009 -1.665443 10 6 0 -1.510278 -0.227864 -0.142809 11 6 0 -0.881166 -1.590431 0.278632 12 6 0 -1.349929 0.812077 0.993765 13 6 0 -2.997593 -0.431975 -0.467433 14 6 0 -0.814172 -2.562916 -0.903297 15 6 0 0.483997 -1.421569 0.894136 16 6 0 -3.942757 -0.784147 0.493863 17 6 0 -3.470352 -0.264277 -1.768848 18 6 0 2.651110 -0.991325 1.079925 19 6 0 -5.287146 -0.962659 0.219550 20 6 0 -4.810681 -0.433998 -2.097301 21 6 0 -3.184568 2.525707 1.303066 22 6 0 2.406354 -1.310045 2.386943 23 6 0 -5.698076 -0.780109 -1.091666 24 6 0 3.944755 -0.575513 0.504434 25 6 0 -2.785578 3.642714 -0.415853 26 6 0 5.143232 -0.716503 1.214000 27 6 0 3.977282 -0.024109 -0.781777 28 6 0 6.345933 -0.307001 0.661203 29 6 0 5.175267 0.386803 -1.344832 30 6 0 6.365641 0.248586 -0.623066 31 6 0 7.609870 0.672953 -1.200409 32 1 0 -1.538170 -2.008877 1.046685 33 1 0 -0.293301 1.071687 1.084134 34 1 0 -1.708871 0.423947 1.946044 35 1 0 -0.148190 -2.172048 -1.673124 36 1 0 -1.807149 -2.710098 -1.334762 37 1 0 -0.434977 -3.531404 -0.568745 38 1 0 -0.996054 1.174850 -1.371522 39 1 0 -2.754130 -0.000351 -2.537218 40 1 0 -5.985244 -1.232237 1.001561 41 1 0 -5.166318 -0.301467 -3.111710 42 1 0 -3.592555 2.113090 2.214415 43 1 0 3.089859 -1.315495 3.222835 44 1 0 -2.856086 4.391350 -1.191420 45 1 0 5.145763 -1.161651 2.203006 46 1 0 3.049086 0.078089 -1.331610 47 1 0 7.270702 -0.420610 1.215354 48 1 0 5.193852 0.815679 -2.340346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605628 4.266513 6.290415 0.000000 5 N 5.066107 3.480175 6.087668 2.960156 0.000000 6 N 2.560480 5.323552 8.701114 3.096113 4.795668 7 N 5.960102 4.620117 6.403908 2.831143 1.352985 8 N 7.148111 4.672410 5.975274 4.776761 2.188824 9 N 9.352006 12.795366 15.734844 9.471105 11.019177 10 C 3.850975 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368029 2.390864 3.829409 12 C 3.657728 2.930789 6.372650 2.405412 1.448594 13 C 5.008645 2.370847 4.132818 2.418723 2.855214 14 C 3.924684 4.151214 6.406016 2.812123 5.018028 15 C 1.746906 4.154132 7.832251 3.017842 4.304756 16 C 5.227046 1.353844 3.587264 3.733065 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239150 9.955441 4.363788 5.636119 19 C 6.532829 2.334025 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353286 4.132157 4.599852 21 C 5.930210 3.536665 5.813598 4.191257 1.341758 22 C 1.716892 5.996598 10.135642 5.113762 5.850003 23 C 7.487791 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610668 11.107177 5.144337 6.580211 25 C 7.092857 5.155322 6.302024 4.038600 2.088036 26 C 4.711249 8.713741 12.414755 6.525727 7.759183 27 C 4.967390 8.004200 11.026746 4.823885 6.579859 28 C 6.084898 9.978936 13.511342 7.437213 8.760294 29 C 6.286414 9.363308 12.242401 5.992591 7.731103 30 C 6.763061 10.272273 13.434858 7.210085 8.749286 31 C 8.194841 11.664060 14.694794 8.436881 9.985338 32 H 2.779297 2.382554 6.067144 3.302696 4.078059 33 H 3.339779 3.899621 7.421166 2.561741 2.075120 34 H 3.325785 2.308598 6.396128 3.350247 2.059509 35 H 4.385402 4.993795 6.960770 2.518775 5.193366 36 H 4.793111 3.972436 5.478826 3.098253 5.152577 37 H 3.834857 4.670273 7.097214 3.840664 5.928394 38 H 5.210813 4.581359 6.362344 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867797 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751921 5.411324 42 H 5.804321 3.104404 5.821577 4.844608 2.128883 43 H 2.454332 6.803620 11.093146 6.153126 6.663979 44 H 8.041779 6.158722 6.757010 4.640948 3.128744 45 H 4.446546 8.707403 12.660964 7.039563 8.054143 46 H 4.890845 7.367176 10.095599 3.866976 5.864856 47 H 6.788565 10.847581 14.509557 8.485254 9.696741 48 H 7.106887 9.825597 12.351829 6.130621 7.992976 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661722 12.728455 0.000000 10 C 3.196928 2.982342 4.422280 10.314609 0.000000 11 C 2.488813 4.473506 5.861848 10.037635 1.558840 12 C 3.531722 2.428256 3.602863 10.315861 1.548867 13 C 4.647678 3.362948 4.198842 11.763889 1.535951 14 C 3.030250 5.405440 6.924486 10.114486 2.552523 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505692 4.193474 4.365704 12.868788 2.575219 17 C 5.470966 3.662065 4.526260 12.153628 2.547002 18 C 1.378657 6.015530 7.783871 6.865634 4.403987 19 C 6.838583 5.090713 4.838893 14.168410 3.864707 20 C 6.810389 4.650270 4.984050 13.510869 3.841248 21 C 6.032733 2.199831 1.321740 12.260751 3.532132 22 C 2.313046 6.492854 7.965922 7.770602 4.786520 23 C 7.377649 5.257625 5.110428 14.436947 4.329314 24 C 2.455896 6.719573 8.645125 5.390219 5.504287 25 C 6.432629 1.322165 1.354817 11.766012 4.084399 26 C 3.735010 7.950692 9.791241 4.831918 6.808002 27 C 2.834477 6.439253 8.541013 4.834573 5.528391 28 C 4.871458 8.791598 10.712837 3.509025 7.897642 29 C 4.217418 7.446996 9.579286 3.511681 6.820498 30 C 5.066253 8.568584 10.617687 2.595390 7.904920 31 C 6.467856 9.696407 11.761352 1.159592 9.225351 32 H 3.327041 4.964206 5.975470 10.936028 2.141887 33 H 2.939761 2.716226 4.201009 9.323350 2.162234 34 H 3.962224 3.304016 3.918041 10.953541 2.197181 35 H 2.797712 5.326786 7.104455 9.325287 2.824358 36 H 4.063489 5.509549 6.830670 11.073338 2.769543 37 H 3.273777 6.411328 7.882642 10.187620 3.500153 38 H 3.758189 2.000488 4.091742 9.617069 1.934365 39 H 5.238241 3.568281 4.854985 11.447921 2.707789 40 H 7.574957 5.907525 5.355619 15.011356 4.726909 41 H 7.550670 5.241574 5.596613 13.919698 4.710246 42 H 6.354501 3.227528 2.150735 12.856377 3.920771 43 H 3.355150 7.339160 8.710670 7.736969 5.802738 44 H 7.158013 2.101002 2.148895 11.966966 4.924218 45 H 4.091414 8.409870 10.102255 5.634196 7.118827 46 H 2.460303 5.628556 7.797489 5.654457 4.721722 47 H 5.835836 9.771860 11.632905 3.488634 8.887484 48 H 4.849651 7.531573 9.719688 3.493039 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860585 4.490286 17 C 3.557351 3.645102 1.394742 3.617763 4.905883 18 C 3.671236 4.389532 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828529 20 C 4.735344 4.804602 2.437983 4.682950 6.160975 21 C 4.826770 2.529446 3.452175 6.031658 5.404311 22 C 3.915530 4.533652 6.174230 4.771495 2.436466 23 C 5.073161 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495319 7.011513 5.345921 3.583926 25 C 5.612032 3.472840 4.080528 6.529463 6.168724 26 C 6.158898 6.674293 8.317523 6.586566 4.723124 27 C 5.213669 5.677229 6.993857 5.423868 4.118813 28 C 7.350136 7.783907 9.412274 7.668371 5.971500 29 C 6.574608 6.944644 8.260500 6.690978 5.503745 30 C 7.530687 7.903271 9.389224 7.715750 6.299608 31 C 8.911125 9.225603 10.690013 9.029043 7.717008 32 H 1.093918 2.827722 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742822 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178693 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750353 39 H 3.737026 3.885828 2.128282 3.605533 4.927425 40 H 5.167450 5.066105 3.424094 5.669142 6.472902 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981461 2.865658 3.744816 6.269335 5.554748 43 H 4.951056 5.404353 7.173267 5.815711 3.496371 44 H 6.468621 4.455866 4.879411 7.253567 7.021091 45 H 6.341210 6.895787 8.601042 6.865384 4.848996 46 H 4.563301 5.029656 6.129379 4.699268 3.712493 47 H 8.288478 8.711136 10.405276 8.628056 6.867639 48 H 7.039478 7.344207 8.494952 7.041048 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490672 4.159609 6.817217 4.214681 4.792347 22 C 6.646166 7.273232 1.367401 8.000513 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761991 1.475672 9.244406 9.134917 25 C 4.665163 4.190954 7.298578 5.279303 4.852617 26 C 9.114733 9.126649 2.510811 10.480568 10.494041 27 C 8.058035 7.516598 2.481969 9.365530 8.895330 28 C 10.301107 10.112686 3.780918 11.659908 11.493281 29 C 9.374982 8.680463 3.761655 10.664447 10.047840 30 C 10.420035 9.915776 4.270281 11.745832 11.293780 31 C 11.766770 11.134310 5.706053 13.077635 12.501994 32 H 2.754562 3.834604 4.311216 3.979139 4.803564 33 H 4.136552 4.474144 3.595217 5.461187 5.726722 34 H 2.925502 4.168560 4.665040 4.208029 5.167778 35 H 4.584849 3.832168 4.099935 5.608360 4.993953 36 H 3.407929 2.989434 5.353594 4.192828 3.844906 37 H 4.580511 4.618211 4.323661 5.546477 5.574693 38 H 4.000049 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387760 4.640387 7.064546 4.038732 5.153870 43 H 7.562229 8.310135 2.211256 8.906090 9.565533 44 H 5.550387 4.731344 8.028786 6.047008 5.284415 45 H 9.255532 9.529866 2.741098 10.621643 10.869816 46 H 7.277476 6.543047 2.667870 8.542951 7.913561 47 H 11.242525 11.148998 4.656682 12.608925 12.527317 48 H 9.698959 8.749934 4.629152 10.934664 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793839 8.835347 0.000000 24 C 7.815537 2.539696 9.776175 0.000000 25 C 2.088440 7.703353 5.338609 7.996108 0.000000 26 C 8.937119 3.036212 11.083957 1.399896 9.193759 27 C 7.882907 3.763274 9.709795 1.399801 7.701673 28 C 9.963266 4.416396 12.180088 2.421225 10.007236 29 C 9.026246 4.946950 10.938710 2.420743 8.650954 30 C 10.005087 5.212048 12.116562 2.794832 9.762574 31 C 11.234766 6.624044 13.387481 4.230629 10.839757 32 H 4.831025 4.224207 4.836035 5.693069 5.969550 33 H 3.243691 3.828589 6.113498 4.583714 3.882214 34 H 2.647356 4.487338 5.156665 5.919514 4.135011 35 H 6.336103 4.873694 5.751245 4.903355 6.507535 36 H 6.022381 5.793518 4.350088 6.404959 6.493069 37 H 6.910320 4.663013 5.961819 5.391759 7.550939 38 H 3.710503 5.645985 5.099922 5.567277 3.194692 39 H 4.616712 7.252121 3.371122 7.379534 4.215816 40 H 4.696470 8.505542 2.160668 9.964101 6.001006 41 H 5.604507 9.412640 2.142998 9.806287 5.337803 42 H 1.080399 6.909018 4.871755 8.183133 3.147900 43 H 7.603209 1.079780 9.804559 2.944168 8.505566 44 H 3.132249 8.544229 5.901767 8.590523 1.080246 45 H 9.154284 2.749585 11.339722 2.161278 9.635690 46 H 7.196582 4.020903 8.792435 2.144873 6.898439 47 H 10.862833 5.081889 13.177283 3.404603 10.968145 48 H 9.294975 5.885245 11.078801 3.404178 8.681423 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074903 7.518568 8.387755 33 H 5.724541 4.787512 6.794047 6.022805 6.923405 34 H 6.984828 6.322508 8.189320 7.630374 8.475189 35 H 6.201068 4.735786 7.148505 5.915632 7.027951 36 H 7.666707 6.401560 8.731065 7.638392 8.720942 37 H 6.497558 5.640437 7.608567 6.886908 7.780725 38 H 6.924808 5.149696 7.760968 6.221489 7.457392 39 H 8.772276 6.956582 9.650651 8.027889 9.321812 40 H 11.142445 10.192732 12.370522 11.518848 12.544983 41 H 11.187978 9.439859 12.114736 10.513989 11.810250 42 H 9.236958 8.417079 10.346151 9.618888 10.521091 43 H 2.934373 4.300246 4.263922 5.301917 5.288483 44 H 9.791082 8.146103 10.496850 8.975665 10.125501 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236397 3.322796 0.000000 34 H 9.838756 2.599349 1.779409 0.000000 35 H 8.276774 3.058763 4.259735 4.719459 0.000000 36 H 10.007164 2.497068 4.737582 4.538236 1.776550 37 H 9.099186 2.478859 4.892906 4.857136 1.774753 38 H 8.622245 4.034567 2.556316 3.475372 3.465770 39 H 10.471528 4.284518 4.507675 4.623011 3.500550 40 H 13.903436 4.514607 6.141099 4.682131 6.489097 41 H 12.955059 5.776761 6.575482 6.169364 5.545288 42 H 11.799548 4.751284 3.639661 2.544306 6.733425 43 H 6.629443 5.160916 4.660306 5.261527 5.932037 44 H 11.106880 6.907164 4.771392 5.186528 7.116385 45 H 4.584847 6.835922 5.985239 7.040324 6.638617 46 H 4.601286 5.572668 4.242005 5.787987 3.924579 47 H 2.673355 8.952500 7.710921 9.048752 8.151736 48 H 2.675252 8.047994 6.473133 8.134752 6.157038 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112138 4.660654 2.414700 0.000000 40 H 5.009886 6.209468 6.026409 4.947787 0.000000 41 H 4.499230 6.267755 4.753828 2.497872 4.296042 42 H 6.248797 7.041065 4.525600 5.267599 4.288028 43 H 6.833542 5.631234 6.633598 8.310236 9.343366 44 H 7.179929 8.307799 3.719950 4.594410 6.798935 45 H 7.953394 6.666558 7.480535 9.285831 11.195882 46 H 5.599733 5.074356 4.191376 5.927643 9.422301 47 H 9.703207 8.499267 8.807762 10.712407 13.282490 48 H 7.902931 7.329353 6.275552 7.992188 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055941 0.000000 43 H 10.455582 7.578045 0.000000 44 H 5.572004 4.163240 9.349224 0.000000 45 H 11.632934 9.331788 2.300100 10.314433 0.000000 46 H 8.414611 7.799161 4.763057 7.314023 4.292613 47 H 13.168795 11.199469 4.723372 11.467317 2.457633 48 H 10.448739 9.981486 6.318043 8.882959 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524068488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102326277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000052 -0.000001638 -0.000001121 2 9 0.000000035 -0.000001224 -0.000000361 3 9 -0.000000069 0.000000877 -0.000000284 4 8 0.000000005 0.000000742 0.000000287 5 7 0.000000044 -0.000000394 0.000001577 6 7 0.000000080 -0.000000156 -0.000000663 7 7 -0.000000275 0.000000095 0.000001856 8 7 -0.000000018 -0.000000529 0.000002459 9 7 -0.000000080 0.000001106 0.000000394 10 6 0.000000028 0.000000017 -0.000000052 11 6 0.000000005 -0.000000159 -0.000000994 12 6 0.000000122 -0.000000670 0.000000695 13 6 -0.000000031 0.000000285 -0.000000158 14 6 -0.000000049 0.000000594 -0.000001603 15 6 0.000000017 -0.000000707 -0.000000868 16 6 0.000000032 -0.000000363 -0.000000312 17 6 -0.000000059 0.000001154 0.000000050 18 6 0.000000053 -0.000000677 -0.000000686 19 6 -0.000000043 -0.000000180 -0.000000371 20 6 -0.000000098 0.000001362 -0.000000015 21 6 0.000000121 -0.000000917 0.000001855 22 6 0.000000119 -0.000001655 -0.000000987 23 6 -0.000000001 0.000000731 -0.000000244 24 6 0.000000006 -0.000000335 -0.000000500 25 6 0.000000124 0.000000517 0.000002759 26 6 0.000000023 -0.000000784 -0.000000656 27 6 0.000000001 0.000000511 -0.000000089 28 6 0.000000022 -0.000000436 -0.000000441 29 6 -0.000000089 0.000000882 0.000000140 30 6 -0.000000057 0.000000390 0.000000004 31 6 -0.000000010 0.000000832 0.000000193 32 1 0.000000094 -0.000000726 -0.000001224 33 1 0.000000044 -0.000000740 0.000000810 34 1 0.000000071 -0.000001322 0.000000424 35 1 -0.000000055 0.000001104 -0.000001383 36 1 -0.000000049 0.000000870 -0.000001668 37 1 -0.000000007 0.000000359 -0.000002274 38 1 -0.000000069 0.000000918 0.000000896 39 1 -0.000000126 0.000001645 0.000000184 40 1 0.000000047 -0.000000697 -0.000000503 41 1 -0.000000121 0.000002037 0.000000091 42 1 0.000000078 -0.000001496 0.000001625 43 1 0.000000144 -0.000002148 -0.000000931 44 1 -0.000000077 0.000000772 0.000003097 45 1 0.000000097 -0.000001516 -0.000000908 46 1 -0.000000047 0.000000914 0.000000006 47 1 0.000000060 -0.000000835 -0.000000522 48 1 -0.000000096 0.000001589 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000041 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 76 DE= 8.41D-11 DEPred=-1.74D-11 R=-4.82D+00 Trust test=-4.82D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00144 0.00313 0.00354 0.00444 0.00597 Eigenvalues --- 0.00838 0.01066 0.01279 0.01499 0.01563 Eigenvalues --- 0.01802 0.01859 0.02006 0.02100 0.02110 Eigenvalues --- 0.02152 0.02164 0.02184 0.02203 0.02210 Eigenvalues --- 0.02214 0.02225 0.02243 0.02270 0.02271 Eigenvalues --- 0.02278 0.02289 0.02294 0.02355 0.02513 Eigenvalues --- 0.02527 0.02748 0.02925 0.03198 0.03864 Eigenvalues --- 0.04903 0.05125 0.05233 0.05558 0.05632 Eigenvalues --- 0.05701 0.05866 0.06408 0.06415 0.06880 Eigenvalues --- 0.08142 0.08204 0.08294 0.09382 0.12499 Eigenvalues --- 0.14403 0.14949 0.15539 0.15974 0.15978 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16026 0.16104 0.16123 0.16337 0.17089 Eigenvalues --- 0.17731 0.19375 0.20646 0.21948 0.22294 Eigenvalues --- 0.22783 0.23092 0.23364 0.24035 0.24196 Eigenvalues --- 0.24428 0.24723 0.24785 0.24973 0.25142 Eigenvalues --- 0.25251 0.25773 0.25939 0.26836 0.27462 Eigenvalues --- 0.28881 0.29521 0.29740 0.31418 0.31536 Eigenvalues --- 0.32308 0.32697 0.33325 0.34205 0.34519 Eigenvalues --- 0.34563 0.34702 0.34857 0.34932 0.35124 Eigenvalues --- 0.35477 0.35500 0.35508 0.35624 0.35659 Eigenvalues --- 0.35741 0.35803 0.35990 0.36086 0.36330 Eigenvalues --- 0.36905 0.40189 0.40938 0.42098 0.42521 Eigenvalues --- 0.43219 0.43599 0.45013 0.45982 0.46455 Eigenvalues --- 0.46792 0.47004 0.47363 0.47753 0.47913 Eigenvalues --- 0.48139 0.49002 0.50149 0.50529 0.52277 Eigenvalues --- 0.52858 0.53572 0.54845 0.56569 0.61279 Eigenvalues --- 0.63609 0.65194 1.27930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.16821736D-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: 0.46353 0.53647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 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-3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.553020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717592 2.594865 2 9 0 -3.548883 -0.960048 1.777147 3 9 0 -6.994217 -0.946777 -1.385128 4 8 0 -0.814731 0.224328 -1.276506 5 7 0 -2.100899 2.015150 0.698653 6 7 0 1.550644 -1.061464 0.252430 7 7 0 -1.835324 2.723427 -0.423124 8 7 0 -3.641115 3.568936 0.632058 9 7 0 8.615211 1.016012 -1.665439 10 6 0 -1.510279 -0.227866 -0.142809 11 6 0 -0.881166 -1.590431 0.278636 12 6 0 -1.349929 0.812078 0.993762 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814173 -2.562919 -0.903291 15 6 0 0.483997 -1.421567 0.894139 16 6 0 -3.942757 -0.784145 0.493865 17 6 0 -3.470352 -0.264286 -1.768849 18 6 0 2.651110 -0.991323 1.079926 19 6 0 -5.287147 -0.962659 0.219551 20 6 0 -4.810681 -0.434007 -2.097301 21 6 0 -3.184565 2.525713 1.303061 22 6 0 2.406355 -1.310038 2.386945 23 6 0 -5.698076 -0.780115 -1.091665 24 6 0 3.944755 -0.575511 0.504435 25 6 0 -2.785576 3.642715 -0.415863 26 6 0 5.143235 -0.716533 1.213988 27 6 0 3.977277 -0.024077 -0.781764 28 6 0 6.345937 -0.307030 0.661191 29 6 0 5.175263 0.386836 -1.344817 30 6 0 6.365641 0.248588 -0.623064 31 6 0 7.609870 0.672956 -1.200406 32 1 0 -1.538169 -2.008875 1.046690 33 1 0 -0.293301 1.071688 1.084130 34 1 0 -1.708872 0.423952 1.946042 35 1 0 -0.148191 -2.172054 -1.673119 36 1 0 -1.807149 -2.710103 -1.334754 37 1 0 -0.434976 -3.531407 -0.568736 38 1 0 -0.996055 1.174844 -1.371527 39 1 0 -2.754129 -0.000363 -2.537219 40 1 0 -5.985245 -1.232233 1.001564 41 1 0 -5.166318 -0.301481 -3.111711 42 1 0 -3.592551 2.113100 2.214411 43 1 0 3.089860 -1.315484 3.222837 44 1 0 -2.856084 4.391348 -1.191432 45 1 0 5.145769 -1.161708 2.202981 46 1 0 3.049078 0.078144 -1.331587 47 1 0 7.270709 -0.420665 1.215331 48 1 0 5.193844 0.815737 -2.340321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605627 4.266513 6.290415 0.000000 5 N 5.066106 3.480174 6.087669 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096112 4.795668 7 N 5.960101 4.620115 6.403907 2.831143 1.352985 8 N 7.148109 4.672411 5.975282 4.776763 2.188824 9 N 9.352005 12.795366 15.734845 9.471105 11.019175 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657727 2.930789 6.372650 2.405412 1.448595 13 C 5.008645 2.370848 4.132818 2.418723 2.855215 14 C 3.924685 4.151215 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832251 3.017841 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239152 9.955441 4.363787 5.636119 19 C 6.532829 2.334025 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599853 21 C 5.930208 3.536667 5.813604 4.191259 1.341758 22 C 1.716892 5.996600 10.135642 5.113761 5.850004 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610669 11.107177 5.144337 6.580211 25 C 7.092856 5.155323 6.302028 4.038602 2.088036 26 C 4.711249 8.713746 12.414755 6.525729 7.759197 27 C 4.967389 8.004196 11.026745 4.823880 6.579841 28 C 6.084897 9.978940 13.511343 7.437216 8.760305 29 C 6.286412 9.363305 12.242401 5.992587 7.731087 30 C 6.763060 10.272274 13.434859 7.210084 8.749284 31 C 8.194840 11.664060 14.694795 8.436881 9.985336 32 H 2.779297 2.382557 6.067145 3.302696 4.078060 33 H 3.339777 3.899621 7.421166 2.561741 2.075120 34 H 3.325785 2.308597 6.396128 3.350247 2.059509 35 H 4.385402 4.993797 6.960769 2.518774 5.193365 36 H 4.793111 3.972438 5.478825 3.098253 5.152577 37 H 3.834858 4.670276 7.097213 3.840663 5.928395 38 H 5.210813 4.581359 6.362343 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324037 3.867799 40 H 6.939636 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411326 42 H 5.804320 3.104407 5.821586 4.844610 2.128883 43 H 2.454333 6.803622 11.093146 6.153125 6.663978 44 H 8.041778 6.158723 6.757014 4.640950 3.128744 45 H 4.446546 8.707410 12.660963 7.039566 8.054168 46 H 4.890843 7.367168 10.095598 3.866966 5.864821 47 H 6.788565 10.847587 14.509558 8.485259 9.696761 48 H 7.106886 9.825591 12.351829 6.130615 7.992949 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661721 12.728449 0.000000 10 C 3.196928 2.982341 4.422283 10.314610 0.000000 11 C 2.488813 4.473506 5.861850 10.037636 1.558840 12 C 3.531722 2.428256 3.602863 10.315859 1.548867 13 C 4.647678 3.362948 4.198847 11.763890 1.535951 14 C 3.030250 5.405439 6.924489 10.114489 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193472 4.365708 12.868789 2.575219 17 C 5.470965 3.662065 4.526268 12.153629 2.547002 18 C 1.378657 6.015531 7.783870 6.865633 4.403987 19 C 6.838583 5.090712 4.838898 14.168411 3.864707 20 C 6.810388 4.650270 4.984058 13.510871 3.841248 21 C 6.032733 2.199831 1.321740 12.260746 3.532134 22 C 2.313047 6.492855 7.965921 7.770600 4.786520 23 C 7.377648 5.257624 5.110436 14.436948 4.329314 24 C 2.455896 6.719574 8.645123 5.390219 5.504287 25 C 6.432629 1.322165 1.354816 11.766008 4.084401 26 C 3.735008 7.950707 9.791256 4.831918 6.808005 27 C 2.834481 6.439234 8.540991 4.834573 5.528387 28 C 4.871457 8.791611 10.712850 3.509025 7.897645 29 C 4.217421 7.446979 9.579264 3.511681 6.820494 30 C 5.066254 8.568584 10.617683 2.595390 7.904920 31 C 6.467857 9.696406 11.761347 1.159592 9.225351 32 H 3.327041 4.964206 5.975473 10.936029 2.141887 33 H 2.939761 2.716227 4.201008 9.323348 2.162234 34 H 3.962225 3.304016 3.918040 10.953539 2.197181 35 H 2.797712 5.326785 7.104457 9.325290 2.824358 36 H 4.063489 5.509548 6.830674 11.073341 2.769543 37 H 3.273777 6.411328 7.882645 10.187623 3.500153 38 H 3.758190 2.000488 4.091744 9.617070 1.934365 39 H 5.238240 3.568282 4.854992 11.447922 2.707789 40 H 7.574957 5.907523 5.355624 15.011356 4.726909 41 H 7.550669 5.241574 5.596622 13.919699 4.710246 42 H 6.354501 3.227528 2.150735 12.856372 3.920774 43 H 3.355149 7.339160 8.710667 7.736964 5.802738 44 H 7.158013 2.101002 2.148895 11.966962 4.924219 45 H 4.091409 8.409897 10.102283 5.634196 7.118832 46 H 2.460310 5.628518 7.797449 5.654457 4.721712 47 H 5.835833 9.771882 11.632928 3.488634 8.887489 48 H 4.849655 7.531543 9.719652 3.493039 7.131860 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389532 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452179 6.031660 5.404311 22 C 3.915530 4.533653 6.174230 4.771495 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495319 7.011513 5.345921 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168724 26 C 6.158895 6.674304 8.317525 6.586556 4.723121 27 C 5.213673 5.677215 6.993855 5.423881 4.118815 28 C 7.350134 7.783916 9.412276 7.668364 5.971498 29 C 6.574611 6.944632 8.260498 6.690989 5.503746 30 C 7.530688 7.903269 9.389225 7.715752 6.299608 31 C 8.911126 9.225602 10.690014 9.029045 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737024 3.885829 2.128282 3.605530 4.927424 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981463 2.865658 3.744821 6.269339 5.554748 43 H 4.951057 5.404353 7.173267 5.815711 3.496371 44 H 6.468623 4.455866 4.879413 7.253569 7.021092 45 H 6.341203 6.895806 8.601045 6.865365 4.848991 46 H 4.563308 5.029629 6.129373 4.699293 3.712497 47 H 8.288475 8.711151 10.405280 8.628043 6.867637 48 H 7.039483 7.344188 8.494948 7.041068 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490676 4.159614 6.817216 4.214686 4.792354 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761990 1.475671 9.244406 9.134917 25 C 4.665165 4.190959 7.298578 5.279306 4.852622 26 C 9.114736 9.126649 2.510810 10.480570 10.494041 27 C 8.058032 7.516596 2.481969 9.365528 8.895330 28 C 10.301109 10.112687 3.780917 11.659911 11.493281 29 C 9.374979 8.680462 3.761655 10.664445 10.047840 30 C 10.420036 9.915776 4.270280 11.745832 11.293780 31 C 11.766771 11.134310 5.706053 13.077635 12.501994 32 H 2.754564 3.834603 4.311216 3.979140 4.803564 33 H 4.136552 4.474145 3.595217 5.461187 5.726722 34 H 2.925502 4.168560 4.665041 4.208029 5.167779 35 H 4.584849 3.832166 4.099935 5.608360 4.993951 36 H 3.407929 2.989432 5.353594 4.192828 3.844905 37 H 4.580512 4.618209 4.323661 5.546478 5.574691 38 H 4.000048 2.889828 4.899359 5.051130 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387766 4.640394 7.064545 4.038739 5.153878 43 H 7.562230 8.310134 2.211255 8.906091 9.565533 44 H 5.550389 4.731348 8.028786 6.047010 5.284420 45 H 9.255536 9.529866 2.741096 10.621645 10.869815 46 H 7.277471 6.543044 2.667870 8.542947 7.913559 47 H 11.242529 11.148999 4.656681 12.608928 12.527318 48 H 9.698955 8.749933 4.629152 10.934661 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866307 0.000000 23 C 4.793845 8.835347 0.000000 24 C 7.815536 2.539695 9.776175 0.000000 25 C 2.088440 7.703352 5.338613 7.996107 0.000000 26 C 8.937133 3.036214 11.083958 1.399895 9.193775 27 C 7.882887 3.763271 9.709794 1.399801 7.701651 28 C 9.963277 4.416396 12.180089 2.421224 10.007250 29 C 9.026227 4.946947 10.938710 2.420743 8.650933 30 C 10.005083 5.212046 12.116563 2.794831 9.762571 31 C 11.234762 6.624042 13.387482 4.230629 10.839754 32 H 4.831028 4.224207 4.836036 5.693069 5.969552 33 H 3.243690 3.828588 6.113498 4.583714 3.882215 34 H 2.647356 4.487339 5.156665 5.919515 4.135012 35 H 6.336105 4.873695 5.751244 4.903356 6.507536 36 H 6.022384 5.793518 4.350088 6.404959 6.493071 37 H 6.910323 4.663013 5.961819 5.391758 7.550940 38 H 3.710504 5.645985 5.099921 5.567278 3.194693 39 H 4.616718 7.252120 3.371122 7.379533 4.215822 40 H 4.696474 8.505544 2.160668 9.964101 6.001008 41 H 5.604514 9.412639 2.142998 9.806286 5.337809 42 H 1.080399 6.909017 4.871763 8.183131 3.147900 43 H 7.603206 1.079780 9.804559 2.944166 8.505564 44 H 3.132249 8.544229 5.901771 8.590522 1.080246 45 H 9.154310 2.749589 11.339722 2.161278 9.635718 46 H 7.196545 4.020899 8.792433 2.144873 6.898398 47 H 10.862854 5.081890 13.177285 3.404603 10.968168 48 H 9.294944 5.885241 11.078801 3.404178 8.681388 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724554 4.787494 6.794057 6.022790 6.923403 34 H 6.984840 6.322496 8.189330 7.630364 8.475188 35 H 6.201058 4.735801 7.148497 5.915646 7.027954 36 H 7.666698 6.401573 8.731058 7.638404 8.720944 37 H 6.497543 5.640454 7.608555 6.886923 7.780727 38 H 6.924816 5.149686 7.760975 6.221482 7.457393 39 H 8.772276 6.956581 9.650652 8.027889 9.321812 40 H 11.142447 10.192730 12.370525 11.518846 12.544984 41 H 11.187977 9.439859 12.114736 10.513990 11.810250 42 H 9.236971 8.417059 10.346161 9.618869 10.521086 43 H 2.934377 4.300240 4.263923 5.301911 5.288479 44 H 9.791098 8.146081 10.496864 8.975644 10.125498 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236395 3.322796 0.000000 34 H 9.838755 2.599350 1.779409 0.000000 35 H 8.276778 3.058763 4.259735 4.719459 0.000000 36 H 10.007167 2.497068 4.737582 4.538236 1.776550 37 H 9.099188 2.478859 4.892905 4.857137 1.774753 38 H 8.622245 4.034567 2.556317 3.475373 3.465769 39 H 10.471529 4.284517 4.507676 4.623012 3.500546 40 H 13.903437 4.514608 6.141099 4.682131 6.489097 41 H 12.955060 5.776760 6.575483 6.169364 5.545285 42 H 11.799543 4.751288 3.639660 2.544305 6.733428 43 H 6.629439 5.160917 4.660304 5.261528 5.932038 44 H 11.106877 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835915 5.985263 7.040344 6.638597 46 H 4.601286 5.572674 4.241971 5.787964 3.924610 47 H 2.673355 8.952496 7.710939 9.048768 8.151723 48 H 2.675252 8.047999 6.473109 8.134734 6.157061 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112136 4.660651 2.414700 0.000000 40 H 5.009887 6.209470 6.026408 4.947787 0.000000 41 H 4.499228 6.267753 4.753827 2.497872 4.296042 42 H 6.248802 7.041068 4.525602 5.267606 4.288034 43 H 6.833542 5.631235 6.633598 8.310235 9.343367 44 H 7.179931 8.307801 3.719952 4.594416 6.798937 45 H 7.953375 6.666529 7.480548 9.285829 11.195885 46 H 5.599757 5.074390 4.191354 5.927641 9.422296 47 H 9.703194 8.499247 8.807773 10.712408 13.282494 48 H 7.902950 7.329379 6.275538 7.992188 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455581 7.578043 0.000000 44 H 5.572010 4.163240 9.349222 0.000000 45 H 11.632931 9.331813 2.300112 10.314462 0.000000 46 H 8.414611 7.799127 4.763049 7.313981 4.292613 47 H 13.168794 11.199488 4.723376 11.467341 2.457634 48 H 10.448741 9.981457 6.318036 8.882922 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523202156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101460016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2804 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000127 -0.000001759 -0.000001073 2 9 0.000000051 -0.000001206 -0.000000472 3 9 -0.000000067 0.000000887 -0.000000290 4 8 -0.000000058 0.000000805 0.000000250 5 7 -0.000000005 -0.000000489 0.000001549 6 7 -0.000000085 -0.000000168 -0.000000689 7 7 0.000000015 0.000000236 0.000001934 8 7 0.000000012 -0.000000487 0.000002579 9 7 -0.000000188 0.000001075 0.000000444 10 6 0.000000018 0.000000064 -0.000000038 11 6 -0.000000024 -0.000000179 -0.000000958 12 6 0.000000054 -0.000000674 0.000000673 13 6 -0.000000055 0.000000268 -0.000000053 14 6 -0.000000016 0.000000574 -0.000001610 15 6 0.000000184 -0.000000574 -0.000000987 16 6 0.000000018 -0.000000367 -0.000000279 17 6 -0.000000043 0.000001161 0.000000042 18 6 -0.000000052 -0.000000715 -0.000000748 19 6 0.000000051 -0.000000172 -0.000000361 20 6 -0.000000106 0.000001372 -0.000000051 21 6 0.000000059 -0.000000874 0.000001854 22 6 0.000000107 -0.000001649 -0.000000826 23 6 -0.000000048 0.000000689 -0.000000172 24 6 0.000000100 -0.000000341 -0.000000441 25 6 -0.000000063 0.000000314 0.000002652 26 6 0.000000047 -0.000000782 -0.000000598 27 6 -0.000000091 0.000000474 -0.000000132 28 6 -0.000000029 -0.000000485 -0.000000202 29 6 -0.000000164 0.000000874 0.000000001 30 6 -0.000000151 0.000000368 0.000000042 31 6 0.000000363 0.000000946 0.000000011 32 1 0.000000048 -0.000000714 -0.000001211 33 1 0.000000044 -0.000000733 0.000000796 34 1 0.000000081 -0.000001317 0.000000408 35 1 -0.000000064 0.000001101 -0.000001368 36 1 -0.000000048 0.000000870 -0.000001665 37 1 -0.000000014 0.000000366 -0.000002269 38 1 -0.000000049 0.000000904 0.000000885 39 1 -0.000000094 0.000001673 0.000000165 40 1 0.000000049 -0.000000701 -0.000000520 41 1 -0.000000130 0.000002051 0.000000063 42 1 0.000000086 -0.000001501 0.000001597 43 1 0.000000133 -0.000002158 -0.000000940 44 1 -0.000000054 0.000000770 0.000003101 45 1 0.000000089 -0.000001412 -0.000000917 46 1 -0.000000053 0.000000837 -0.000000026 47 1 0.000000085 -0.000000755 -0.000000494 48 1 -0.000000073 0.000001532 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000860 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 0.000000063 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 77 DE= 1.00D-11 DEPred=-1.55D-11 R=-6.44D-01 Trust test=-6.44D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00202 0.00298 0.00316 0.00518 0.00591 Eigenvalues --- 0.00882 0.01072 0.01268 0.01502 0.01572 Eigenvalues --- 0.01796 0.01855 0.02005 0.02100 0.02110 Eigenvalues --- 0.02153 0.02165 0.02182 0.02203 0.02210 Eigenvalues --- 0.02214 0.02224 0.02242 0.02270 0.02273 Eigenvalues --- 0.02279 0.02288 0.02295 0.02351 0.02515 Eigenvalues --- 0.02525 0.02768 0.02923 0.03211 0.03865 Eigenvalues --- 0.04904 0.05138 0.05235 0.05567 0.05632 Eigenvalues --- 0.05701 0.05829 0.06275 0.06373 0.06889 Eigenvalues --- 0.08120 0.08202 0.08292 0.09374 0.12506 Eigenvalues --- 0.14229 0.14826 0.15532 0.15971 0.15974 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16026 0.16107 0.16121 0.16348 0.17074 Eigenvalues --- 0.17763 0.19382 0.20509 0.21911 0.22238 Eigenvalues --- 0.22781 0.22935 0.23339 0.24013 0.24125 Eigenvalues --- 0.24447 0.24701 0.24793 0.24975 0.25134 Eigenvalues --- 0.25272 0.25770 0.25934 0.26830 0.27445 Eigenvalues --- 0.28816 0.29495 0.29691 0.31328 0.31522 Eigenvalues --- 0.32291 0.32622 0.33314 0.34199 0.34518 Eigenvalues --- 0.34563 0.34698 0.34851 0.34923 0.35103 Eigenvalues --- 0.35472 0.35497 0.35506 0.35618 0.35655 Eigenvalues --- 0.35739 0.35804 0.35985 0.36082 0.36325 Eigenvalues --- 0.36903 0.40348 0.40919 0.42127 0.42535 Eigenvalues --- 0.43143 0.43559 0.44918 0.45945 0.46399 Eigenvalues --- 0.46778 0.47022 0.47298 0.47750 0.47879 Eigenvalues --- 0.48135 0.48933 0.50142 0.50586 0.52241 Eigenvalues --- 0.52856 0.53574 0.54799 0.56571 0.61242 Eigenvalues --- 0.63626 0.65218 1.27934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.84211640D-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: 0.36013 0.63987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 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-0.00157 D79 0.00309 -0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00000 -3.12285 D87 3.13062 0.00000 0.00000 -0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93290 -0.00000 -0.00002 -0.00000 -0.00002 -2.93292 D90 0.21052 -0.00000 -0.00002 -0.00000 -0.00002 0.21050 D91 0.22427 -0.00000 -0.00002 -0.00000 -0.00002 0.22425 D92 -2.91549 -0.00000 -0.00002 -0.00000 -0.00002 -2.91551 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 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 0.000012 0.000004 NO Predicted change in Energy=-2.070541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717596 2.594863 2 9 0 -3.548885 -0.960052 1.777145 3 9 0 -6.994217 -0.946774 -1.385132 4 8 0 -0.814731 0.224330 -1.276505 5 7 0 -2.100898 2.015149 0.698658 6 7 0 1.550643 -1.061464 0.252429 7 7 0 -1.835323 2.723429 -0.423117 8 7 0 -3.641112 3.568937 0.632067 9 7 0 8.615210 1.016010 -1.665443 10 6 0 -1.510279 -0.227866 -0.142809 11 6 0 -0.881166 -1.590432 0.278634 12 6 0 -1.349930 0.812076 0.993764 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814173 -2.562918 -0.903295 15 6 0 0.483997 -1.421568 0.894138 16 6 0 -3.942758 -0.784147 0.493863 17 6 0 -3.470352 -0.264282 -1.768849 18 6 0 2.651110 -0.991323 1.079925 19 6 0 -5.287147 -0.962659 0.219549 20 6 0 -4.810680 -0.434003 -2.097303 21 6 0 -3.184564 2.525711 1.303067 22 6 0 2.406354 -1.310042 2.386944 23 6 0 -5.698077 -0.780112 -1.091668 24 6 0 3.944754 -0.575511 0.504434 25 6 0 -2.785573 3.642718 -0.415853 26 6 0 5.143232 -0.716511 1.213996 27 6 0 3.977280 -0.024098 -0.781773 28 6 0 6.345933 -0.307009 0.661199 29 6 0 5.175265 0.386814 -1.344828 30 6 0 6.365640 0.248587 -0.623066 31 6 0 7.609869 0.672955 -1.200409 32 1 0 -1.538170 -2.008877 1.046687 33 1 0 -0.293301 1.071685 1.084134 34 1 0 -1.708873 0.423947 1.946044 35 1 0 -0.148191 -2.172051 -1.673122 36 1 0 -1.807149 -2.710101 -1.334759 37 1 0 -0.434976 -3.531406 -0.568742 38 1 0 -0.996054 1.174846 -1.371524 39 1 0 -2.754129 -0.000358 -2.537219 40 1 0 -5.985246 -1.232235 1.001560 41 1 0 -5.166317 -0.301475 -3.111713 42 1 0 -3.592551 2.113096 2.214417 43 1 0 3.089859 -1.315491 3.222836 44 1 0 -2.856080 4.391354 -1.191419 45 1 0 5.145765 -1.161667 2.202998 46 1 0 3.049083 0.078106 -1.331604 47 1 0 7.270704 -0.420626 1.215346 48 1 0 5.193849 0.815697 -2.340339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605626 4.266514 6.290415 0.000000 5 N 5.066105 3.480175 6.087670 2.960157 0.000000 6 N 2.560480 5.323555 8.701114 3.096111 4.795668 7 N 5.960100 4.620116 6.403908 2.831144 1.352985 8 N 7.148108 4.672414 5.975286 4.776764 2.188824 9 N 9.352006 12.795368 15.734844 9.471105 11.019176 10 C 3.850973 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368030 2.390864 3.829410 12 C 3.657726 2.930790 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924685 4.151216 6.406015 2.812123 5.018028 15 C 1.746906 4.154135 7.832252 3.017841 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357148 17 C 6.243278 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239153 9.955441 4.363786 5.636117 19 C 6.532830 2.334024 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353286 4.132157 4.599854 21 C 5.930207 3.536669 5.813607 4.191260 1.341758 22 C 1.716892 5.996601 10.135642 5.113760 5.850002 23 C 7.487791 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610670 11.107177 5.144336 6.580210 25 C 7.092855 5.155325 6.302033 4.038604 2.088036 26 C 4.711249 8.713745 12.414755 6.525726 7.759186 27 C 4.967390 8.004201 11.026745 4.823883 6.579852 28 C 6.084897 9.978939 13.511342 7.437213 8.760296 29 C 6.286413 9.363309 12.242400 5.992589 7.731097 30 C 6.763061 10.272275 13.434858 7.210084 8.749284 31 C 8.194841 11.664062 14.694794 8.436880 9.985337 32 H 2.779297 2.382558 6.067146 3.302696 4.078060 33 H 3.339775 3.899621 7.421167 2.561741 2.075120 34 H 3.325784 2.308598 6.396129 3.350247 2.059509 35 H 4.385402 4.993797 6.960769 2.518773 5.193366 36 H 4.793111 3.972438 5.478825 3.098253 5.152578 37 H 3.834859 4.670276 7.097214 3.840663 5.928395 38 H 5.210811 4.581359 6.362343 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867800 40 H 6.939637 2.571278 2.606877 5.834842 5.072022 41 H 8.342152 5.191410 2.595902 4.751921 5.411327 42 H 5.804319 3.104408 5.821588 4.844611 2.128883 43 H 2.454332 6.803623 11.093147 6.153124 6.663978 44 H 8.041776 6.158725 6.757019 4.640952 3.128744 45 H 4.446546 8.707407 12.660964 7.039562 8.054150 46 H 4.890844 7.367175 10.095598 3.866972 5.864845 47 H 6.788565 10.847585 14.509558 8.485255 9.696746 48 H 7.106887 9.825597 12.351828 6.130619 7.992967 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661721 12.728450 0.000000 10 C 3.196927 2.982342 4.422284 10.314610 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531721 2.428256 3.602863 10.315861 1.548867 13 C 4.647678 3.362949 4.198849 11.763890 1.535951 14 C 3.030250 5.405439 6.924490 10.114487 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193474 4.365711 12.868789 2.575219 17 C 5.470965 3.662067 4.526271 12.153627 2.547002 18 C 1.378657 6.015529 7.783868 6.865634 4.403987 19 C 6.838584 5.090713 4.838902 14.168411 3.864707 20 C 6.810388 4.650272 4.984063 13.510869 3.841248 21 C 6.032732 2.199831 1.321740 12.260747 3.532135 22 C 2.313046 6.492853 7.965919 7.770602 4.786519 23 C 7.377649 5.257626 5.110440 14.436947 4.329314 24 C 2.455896 6.719572 8.645121 5.390219 5.504286 25 C 6.432628 1.322165 1.354816 11.766007 4.084403 26 C 3.735009 7.950695 9.791242 4.831918 6.808003 27 C 2.834478 6.439246 8.541004 4.834573 5.528390 28 C 4.871458 8.791601 10.712837 3.509026 7.897643 29 C 4.217419 7.446990 9.579276 3.511681 6.820497 30 C 5.066253 8.568583 10.617682 2.595390 7.904920 31 C 6.467857 9.696406 11.761347 1.159592 9.225351 32 H 3.327041 4.964206 5.975474 10.936028 2.141887 33 H 2.939761 2.716227 4.201008 9.323350 2.162234 34 H 3.962225 3.304016 3.918041 10.953542 2.197181 35 H 2.797712 5.326786 7.104459 9.325288 2.824358 36 H 4.063489 5.509549 6.830677 11.073339 2.769543 37 H 3.273778 6.411328 7.882647 10.187621 3.500153 38 H 3.758188 2.000489 4.091745 9.617069 1.934365 39 H 5.238239 3.568283 4.854996 11.447920 2.707789 40 H 7.574958 5.907524 5.355627 15.011357 4.726909 41 H 7.550668 5.241575 5.596626 13.919697 4.710246 42 H 6.354500 3.227528 2.150735 12.856373 3.920774 43 H 3.355149 7.339159 8.710665 7.736967 5.802738 44 H 7.158012 2.101002 2.148895 11.966961 4.924221 45 H 4.091413 8.409877 10.102259 5.634196 7.118828 46 H 2.460305 5.628543 7.797475 5.654458 4.721719 47 H 5.835835 9.771866 11.632908 3.488634 8.887485 48 H 4.849652 7.531563 9.719674 3.493039 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490288 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389532 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828531 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826773 2.529446 3.452181 6.031661 5.404311 22 C 3.915530 4.533652 6.174230 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524793 24 C 4.936654 5.495318 7.011513 5.345921 3.583926 25 C 5.612035 3.472841 4.080534 6.529467 6.168724 26 C 6.158897 6.674296 8.317524 6.586563 4.723123 27 C 5.213670 5.677225 6.993856 5.423872 4.118814 28 C 7.350136 7.783910 9.412275 7.668369 5.971499 29 C 6.574609 6.944640 8.260499 6.690981 5.503745 30 C 7.530688 7.903270 9.389224 7.715750 6.299608 31 C 8.911126 9.225603 10.690014 9.029044 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750352 39 H 3.737024 3.885829 2.128282 3.605530 4.927423 40 H 5.167452 5.066106 3.424095 5.669143 6.472904 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744823 6.269339 5.554748 43 H 4.951056 5.404352 7.173267 5.815711 3.496371 44 H 6.468624 4.455867 4.879417 7.253571 7.021092 45 H 6.341207 6.895792 8.601042 6.865378 4.848994 46 H 4.563303 5.029648 6.129377 4.699276 3.712494 47 H 8.288477 8.711140 10.405277 8.628052 6.867638 48 H 7.039480 7.344201 8.494951 7.041055 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159617 6.817214 4.214689 4.792357 22 C 6.646168 7.273232 1.367401 8.000515 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761989 1.475672 9.244407 9.134916 25 C 4.665168 4.190963 7.298576 5.279310 4.852627 26 C 9.114734 9.126648 2.510811 10.480569 10.494040 27 C 8.058035 7.516596 2.481969 9.365530 8.895329 28 C 10.301108 10.112686 3.780918 11.659910 11.493280 29 C 9.374982 8.680461 3.761655 10.664447 10.047839 30 C 10.420036 9.915775 4.270281 11.745833 11.293779 31 C 11.766771 11.134309 5.706053 13.077636 12.501993 32 H 2.754565 3.834604 4.311216 3.979141 4.803564 33 H 4.136553 4.474145 3.595216 5.461187 5.726722 34 H 2.925502 4.168560 4.665040 4.208029 5.167779 35 H 4.584849 3.832166 4.099936 5.608360 4.993951 36 H 3.407929 2.989432 5.353594 4.192828 3.844905 37 H 4.580512 4.618209 4.323662 5.546478 5.574691 38 H 4.000048 2.889828 4.899357 5.051131 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387768 4.640395 7.064544 4.038741 5.153880 43 H 7.562230 8.310134 2.211256 8.906091 9.565533 44 H 5.550392 4.731353 8.028783 6.047014 5.284426 45 H 9.255534 9.529865 2.741097 10.621644 10.869815 46 H 7.277475 6.543045 2.667870 8.542950 7.913559 47 H 11.242527 11.148997 4.656681 12.608927 12.527316 48 H 9.698958 8.749933 4.629152 10.934663 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793848 8.835347 0.000000 24 C 7.815534 2.539696 9.776175 0.000000 25 C 2.088440 7.703350 5.338617 7.996105 0.000000 26 C 8.937121 3.036213 11.083957 1.399896 9.193761 27 C 7.882899 3.763274 9.709795 1.399801 7.701663 28 C 9.963266 4.416396 12.180088 2.421225 10.007237 29 C 9.026238 4.946950 10.938709 2.420743 8.650945 30 C 10.005083 5.212047 12.116562 2.794832 9.762570 31 C 11.234763 6.624043 13.387481 4.230629 10.839753 32 H 4.831029 4.224207 4.836037 5.693069 5.969554 33 H 3.243690 3.828587 6.113499 4.583713 3.882214 34 H 2.647356 4.487338 5.156665 5.919515 4.135012 35 H 6.336106 4.873695 5.751244 4.903355 6.507538 36 H 6.022386 5.793518 4.350088 6.404959 6.493074 37 H 6.910323 4.663014 5.961819 5.391759 7.550942 38 H 3.710505 5.645984 5.099921 5.567276 3.194695 39 H 4.616720 7.252119 3.371122 7.379532 4.215826 40 H 4.696476 8.505545 2.160668 9.964102 6.001011 41 H 5.604517 9.412639 2.142998 9.806285 5.337814 42 H 1.080399 6.909015 4.871765 8.183130 3.147900 43 H 7.603205 1.079780 9.804560 2.944167 8.505562 44 H 3.132249 8.544227 5.901775 8.590519 1.080246 45 H 9.154289 2.749586 11.339722 2.161278 9.635695 46 H 7.196569 4.020902 8.792434 2.144873 6.898425 47 H 10.862836 5.081889 13.177284 3.404603 10.968148 48 H 9.294964 5.885244 11.078801 3.404178 8.681409 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724544 4.787506 6.794049 6.022800 6.923404 34 H 6.984832 6.322505 8.189324 7.630372 8.475190 35 H 6.201065 4.735791 7.148503 5.915636 7.027952 36 H 7.666704 6.401564 8.731063 7.638396 8.720942 37 H 6.497553 5.640443 7.608563 6.886912 7.780725 38 H 6.924809 5.149692 7.760969 6.221486 7.457392 39 H 8.772274 6.956580 9.650650 8.027888 9.321810 40 H 11.142447 10.192732 12.370524 11.518848 12.544985 41 H 11.187976 9.439858 12.114735 10.513988 11.810249 42 H 9.236959 8.417071 10.346152 9.618881 10.521087 43 H 2.934374 4.300244 4.263922 5.301915 5.288482 44 H 9.791083 8.146093 10.496850 8.975655 10.125496 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236397 3.322795 0.000000 34 H 9.838757 2.599350 1.779409 0.000000 35 H 8.276776 3.058763 4.259735 4.719459 0.000000 36 H 10.007165 2.497068 4.737582 4.538235 1.776550 37 H 9.099186 2.478859 4.892905 4.857137 1.774753 38 H 8.622244 4.034567 2.556318 3.475373 3.465769 39 H 10.471526 4.284517 4.507676 4.623012 3.500546 40 H 13.903438 4.514609 6.141099 4.682131 6.489098 41 H 12.955058 5.776761 6.575483 6.169364 5.545285 42 H 11.799545 4.751288 3.639660 2.544305 6.733428 43 H 6.629442 5.160916 4.660304 5.261528 5.932038 44 H 11.106875 6.907168 4.771392 5.186528 7.116388 45 H 4.584848 6.835920 5.985245 7.040331 6.638611 46 H 4.601286 5.572670 4.241995 5.787981 3.924589 47 H 2.673355 8.952499 7.710926 9.048758 8.151732 48 H 2.675252 8.047996 6.473126 8.134747 6.157045 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112135 4.660651 2.414700 0.000000 40 H 5.009887 6.209471 6.026409 4.947787 0.000000 41 H 4.499228 6.267753 4.753827 2.497872 4.296042 42 H 6.248803 7.041069 4.525602 5.267607 4.288036 43 H 6.833542 5.631235 6.633597 8.310234 9.343368 44 H 7.179935 8.307803 3.719954 4.594421 6.798940 45 H 7.953388 6.666549 7.480538 9.285829 11.195884 46 H 5.599741 5.074367 4.191368 5.927641 9.422300 47 H 9.703203 8.499260 8.807764 10.712405 13.282493 48 H 7.902937 7.329361 6.275547 7.992187 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055951 0.000000 43 H 10.455581 7.578042 0.000000 44 H 5.572016 4.163240 9.349220 0.000000 45 H 11.632932 9.331793 2.300104 10.314438 0.000000 46 H 8.414610 7.799150 4.763055 7.314008 4.292613 47 H 13.168793 11.199472 4.723373 11.467320 2.457634 48 H 10.448738 9.981476 6.318041 8.882944 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521514056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099772033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000122 -0.000001827 -0.000001159 2 9 0.000000104 -0.000001207 -0.000000419 3 9 -0.000000050 0.000000894 -0.000000272 4 8 -0.000000057 0.000000901 0.000000251 5 7 -0.000000030 -0.000000514 0.000001354 6 7 0.000000107 -0.000000194 -0.000000702 7 7 0.000000131 0.000000380 0.000002034 8 7 0.000000076 -0.000000355 0.000002673 9 7 -0.000000044 0.000001127 0.000000380 10 6 -0.000000017 0.000000077 -0.000000015 11 6 0.000000026 -0.000000181 -0.000000961 12 6 0.000000016 -0.000000685 0.000000637 13 6 -0.000000008 0.000000313 -0.000000108 14 6 -0.000000029 0.000000575 -0.000001603 15 6 -0.000000079 -0.000000570 -0.000000821 16 6 0.000000037 -0.000000346 -0.000000292 17 6 -0.000000080 0.000001156 0.000000034 18 6 0.000000143 -0.000000786 -0.000000686 19 6 -0.000000009 -0.000000174 -0.000000368 20 6 -0.000000082 0.000001362 -0.000000012 21 6 0.000000025 -0.000000896 0.000001913 22 6 0.000000096 -0.000001489 -0.000000951 23 6 -0.000000031 0.000000689 -0.000000257 24 6 -0.000000025 -0.000000353 -0.000000510 25 6 -0.000000125 0.000000020 0.000002508 26 6 -0.000000004 -0.000000824 -0.000000652 27 6 -0.000000013 0.000000515 -0.000000040 28 6 0.000000055 -0.000000447 -0.000000419 29 6 -0.000000076 0.000000907 0.000000133 30 6 -0.000000029 0.000000423 -0.000000039 31 6 -0.000000091 0.000000786 0.000000226 32 1 0.000000034 -0.000000730 -0.000001197 33 1 0.000000038 -0.000000735 0.000000783 34 1 0.000000069 -0.000001319 0.000000424 35 1 -0.000000060 0.000001099 -0.000001376 36 1 -0.000000046 0.000000867 -0.000001666 37 1 -0.000000011 0.000000361 -0.000002269 38 1 -0.000000055 0.000000887 0.000000887 39 1 -0.000000116 0.000001666 0.000000183 40 1 0.000000045 -0.000000699 -0.000000506 41 1 -0.000000121 0.000002042 0.000000084 42 1 0.000000068 -0.000001505 0.000001637 43 1 0.000000128 -0.000002139 -0.000000934 44 1 -0.000000054 0.000000770 0.000003117 45 1 0.000000103 -0.000001487 -0.000000915 46 1 -0.000000046 0.000000897 -0.000000004 47 1 0.000000058 -0.000000821 -0.000000517 48 1 -0.000000092 0.000001573 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 Search for a local minimum. Step number 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 78 DE= -1.09D-11 DEPred=-2.07D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00149 0.00313 0.00342 0.00447 0.00597 Eigenvalues --- 0.00832 0.01067 0.01271 0.01499 0.01568 Eigenvalues --- 0.01808 0.01861 0.02009 0.02100 0.02110 Eigenvalues --- 0.02152 0.02164 0.02184 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02242 0.02270 0.02273 Eigenvalues --- 0.02279 0.02289 0.02300 0.02354 0.02508 Eigenvalues --- 0.02526 0.02762 0.02922 0.03179 0.03866 Eigenvalues --- 0.04902 0.05117 0.05218 0.05550 0.05632 Eigenvalues --- 0.05701 0.05842 0.06384 0.06409 0.06837 Eigenvalues --- 0.08141 0.08199 0.08303 0.09380 0.12504 Eigenvalues --- 0.14459 0.14799 0.15537 0.15971 0.15988 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16013 Eigenvalues --- 0.16026 0.16109 0.16122 0.16326 0.17096 Eigenvalues --- 0.17713 0.19373 0.20552 0.21946 0.22302 Eigenvalues --- 0.22780 0.23106 0.23384 0.24015 0.24177 Eigenvalues --- 0.24433 0.24733 0.24788 0.24973 0.25153 Eigenvalues --- 0.25256 0.25780 0.25938 0.26851 0.27449 Eigenvalues --- 0.28830 0.29504 0.29756 0.31379 0.31533 Eigenvalues --- 0.32355 0.32687 0.33310 0.34216 0.34518 Eigenvalues --- 0.34563 0.34701 0.34858 0.34929 0.35133 Eigenvalues --- 0.35479 0.35501 0.35507 0.35625 0.35661 Eigenvalues --- 0.35741 0.35802 0.35991 0.36084 0.36330 Eigenvalues --- 0.36888 0.40254 0.40870 0.42108 0.42510 Eigenvalues --- 0.43204 0.43562 0.45029 0.45984 0.46486 Eigenvalues --- 0.46799 0.47059 0.47333 0.47758 0.47914 Eigenvalues --- 0.48138 0.49047 0.50151 0.50540 0.52269 Eigenvalues --- 0.52854 0.53573 0.54831 0.56528 0.61269 Eigenvalues --- 0.63623 0.65152 1.27953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.51089973D-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: 0.71285 0.28715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 -0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 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-3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.511119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717595 2.594863 2 9 0 -3.548883 -0.960052 1.777146 3 9 0 -6.994217 -0.946775 -1.385130 4 8 0 -0.814731 0.224331 -1.276505 5 7 0 -2.100900 2.015150 0.698657 6 7 0 1.550644 -1.061464 0.252430 7 7 0 -1.835324 2.723429 -0.423118 8 7 0 -3.641117 3.568934 0.632063 9 7 0 8.615212 1.016007 -1.665442 10 6 0 -1.510279 -0.227864 -0.142809 11 6 0 -0.881165 -1.590430 0.278634 12 6 0 -1.349930 0.812078 0.993764 13 6 0 -2.997593 -0.431977 -0.467433 14 6 0 -0.814172 -2.562916 -0.903294 15 6 0 0.483997 -1.421567 0.894138 16 6 0 -3.942757 -0.784147 0.493863 17 6 0 -3.470352 -0.264281 -1.768848 18 6 0 2.651110 -0.991323 1.079925 19 6 0 -5.287146 -0.962661 0.219550 20 6 0 -4.810681 -0.434003 -2.097302 21 6 0 -3.184567 2.525710 1.303064 22 6 0 2.406354 -1.310039 2.386945 23 6 0 -5.698076 -0.780113 -1.091667 24 6 0 3.944755 -0.575512 0.504434 25 6 0 -2.785578 3.642715 -0.415857 26 6 0 5.143234 -0.716518 1.213994 27 6 0 3.977280 -0.024093 -0.781771 28 6 0 6.345935 -0.307016 0.661197 29 6 0 5.175266 0.386818 -1.344825 30 6 0 6.365642 0.248586 -0.623065 31 6 0 7.609871 0.672952 -1.200408 32 1 0 -1.538169 -2.008876 1.046687 33 1 0 -0.293302 1.071688 1.084133 34 1 0 -1.708873 0.423949 1.946043 35 1 0 -0.148190 -2.172049 -1.673122 36 1 0 -1.807148 -2.710100 -1.334758 37 1 0 -0.434975 -3.531404 -0.568741 38 1 0 -0.996055 1.174848 -1.371524 39 1 0 -2.754130 -0.000356 -2.537219 40 1 0 -5.985244 -1.232237 1.001562 41 1 0 -5.166318 -0.301474 -3.111711 42 1 0 -3.592554 2.113095 2.214414 43 1 0 3.089860 -1.315487 3.222836 44 1 0 -2.856086 4.391350 -1.191424 45 1 0 5.145766 -1.161678 2.202994 46 1 0 3.049083 0.078116 -1.331599 47 1 0 7.270706 -0.420638 1.215343 48 1 0 5.193849 0.815706 -2.340334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605627 4.266513 6.290416 0.000000 5 N 5.066106 3.480175 6.087669 2.960156 0.000000 6 N 2.560480 5.323554 8.701115 3.096112 4.795669 7 N 5.960101 4.620117 6.403908 2.831143 1.352985 8 N 7.148109 4.672413 5.975280 4.776762 2.188824 9 N 9.352006 12.795368 15.734845 9.471107 11.019179 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657727 2.930789 6.372650 2.405412 1.448595 13 C 5.008645 2.370848 4.132818 2.418723 2.855215 14 C 3.924685 4.151214 6.406015 2.812123 5.018028 15 C 1.746906 4.154133 7.832252 3.017841 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357148 17 C 6.243279 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239152 9.955441 4.363787 5.636120 19 C 6.532829 2.334025 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599852 21 C 5.930209 3.536668 5.813602 4.191258 1.341758 22 C 1.716892 5.996599 10.135642 5.113761 5.850003 23 C 7.487791 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610669 11.107178 5.144337 6.580213 25 C 7.092856 5.155324 6.302027 4.038601 2.088036 26 C 4.711249 8.713744 12.414756 6.525728 7.759191 27 C 4.967390 8.004199 11.026746 4.823884 6.579852 28 C 6.084897 9.978939 13.511343 7.437215 8.760301 29 C 6.286413 9.363308 12.242402 5.992590 7.731098 30 C 6.763061 10.272275 13.434859 7.210085 8.749287 31 C 8.194841 11.664062 14.694796 8.436882 9.985340 32 H 2.779297 2.382556 6.067145 3.302696 4.078060 33 H 3.339777 3.899621 7.421166 2.561741 2.075120 34 H 3.325785 2.308597 6.396128 3.350247 2.059509 35 H 4.385402 4.993796 6.960770 2.518774 5.193365 36 H 4.793111 3.972437 5.478826 3.098253 5.152577 37 H 3.834858 4.670274 7.097214 3.840663 5.928395 38 H 5.210812 4.581359 6.362344 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324037 3.867798 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751922 5.411325 42 H 5.804321 3.104407 5.821583 4.844610 2.128884 43 H 2.454332 6.803621 11.093146 6.153125 6.663979 44 H 8.041778 6.158724 6.757013 4.640949 3.128744 45 H 4.446546 8.707407 12.660964 7.039565 8.054157 46 H 4.890844 7.367173 10.095599 3.866972 5.864841 47 H 6.788565 10.847585 14.509559 8.485257 9.696753 48 H 7.106887 9.825596 12.351830 6.130620 7.992966 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609352 10.661725 12.728456 0.000000 10 C 3.196928 2.982342 4.422282 10.314611 0.000000 11 C 2.488813 4.473506 5.861850 10.037636 1.558840 12 C 3.531723 2.428256 3.602863 10.315863 1.548867 13 C 4.647679 3.362948 4.198846 11.763891 1.535951 14 C 3.030250 5.405439 6.924488 10.114487 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193474 4.365708 12.868790 2.575219 17 C 5.470966 3.662065 4.526265 12.153629 2.547002 18 C 1.378657 6.015531 7.783871 6.865634 4.403988 19 C 6.838583 5.090713 4.838897 14.168412 3.864707 20 C 6.810389 4.650270 4.984056 13.510871 3.841248 21 C 6.032734 2.199831 1.321740 12.260752 3.532133 22 C 2.313046 6.492854 7.965921 7.770602 4.786520 23 C 7.377649 5.257625 5.110434 14.436949 4.329314 24 C 2.455896 6.719575 8.645125 5.390219 5.504287 25 C 6.432630 1.322165 1.354816 11.766013 4.084401 26 C 3.735009 7.950701 9.791249 4.831918 6.808004 27 C 2.834479 6.439245 8.541004 4.834573 5.528390 28 C 4.871457 8.791606 10.712845 3.509026 7.897644 29 C 4.217419 7.446990 9.579277 3.511681 6.820497 30 C 5.066253 8.568587 10.617688 2.595391 7.904921 31 C 6.467857 9.696409 11.761352 1.159592 9.225352 32 H 3.327041 4.964206 5.975472 10.936028 2.141887 33 H 2.939763 2.716227 4.201008 9.323352 2.162234 34 H 3.962226 3.304016 3.918041 10.953543 2.197181 35 H 2.797711 5.326785 7.104457 9.325287 2.824358 36 H 4.063488 5.509548 6.830673 11.073339 2.769543 37 H 3.273777 6.411328 7.882644 10.187620 3.500153 38 H 3.758190 2.000488 4.091743 9.617072 1.934365 39 H 5.238241 3.568281 4.854990 11.447922 2.707789 40 H 7.574957 5.907524 5.355624 15.011357 4.726909 41 H 7.550670 5.241574 5.596619 13.919699 4.710246 42 H 6.354502 3.227528 2.150735 12.856378 3.920773 43 H 3.355149 7.339160 8.710667 7.736967 5.802738 44 H 7.158014 2.101002 2.148895 11.966968 4.924219 45 H 4.091411 8.409884 10.102269 5.634196 7.118830 46 H 2.460306 5.628539 7.797471 5.654458 4.721718 47 H 5.835835 9.771873 11.632918 3.488634 8.887487 48 H 4.849653 7.531561 9.719673 3.493039 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671235 4.389533 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160975 21 C 4.826772 2.529446 3.452178 6.031659 5.404311 22 C 3.915530 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495320 7.011514 5.345920 3.583926 25 C 5.612033 3.472841 4.080530 6.529464 6.168724 26 C 6.158896 6.674300 8.317525 6.586560 4.723122 27 C 5.213671 5.677224 6.993857 5.423873 4.118814 28 C 7.350135 7.783914 9.412276 7.668367 5.971499 29 C 6.574610 6.944640 8.260500 6.690982 5.503745 30 C 7.530688 7.903272 9.389225 7.715750 6.299608 31 C 8.911126 9.225605 10.690015 9.029043 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771366 3.750353 39 H 3.737025 3.885829 2.128282 3.605532 4.927425 40 H 5.167451 5.066105 3.424095 5.669142 6.472903 41 H 5.614123 5.714870 3.422368 5.378885 7.016231 42 H 4.981463 2.865658 3.744820 6.269338 5.554749 43 H 4.951056 5.404353 7.173267 5.815711 3.496371 44 H 6.468622 4.455866 4.879413 7.253568 7.021091 45 H 6.341206 6.895797 8.601043 6.865374 4.848994 46 H 4.563304 5.029645 6.129377 4.699280 3.712495 47 H 8.288476 8.711145 10.405279 8.628049 6.867638 48 H 7.039481 7.344200 8.494951 7.041057 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490675 4.159612 6.817217 4.214685 4.792352 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761991 1.475671 9.244407 9.134918 25 C 4.665165 4.190957 7.298579 5.279306 4.852621 26 C 9.114735 9.126649 2.510811 10.480569 10.494041 27 C 8.058034 7.516598 2.481969 9.365530 8.895331 28 C 10.301109 10.112688 3.780918 11.659910 11.493282 29 C 9.374982 8.680463 3.761655 10.664447 10.047841 30 C 10.420036 9.915777 4.270280 11.745833 11.293781 31 C 11.766772 11.134311 5.706053 13.077636 12.501995 32 H 2.754563 3.834604 4.311216 3.979140 4.803564 33 H 4.136552 4.474144 3.595218 5.461187 5.726722 34 H 2.925502 4.168560 4.665042 4.208029 5.167778 35 H 4.584848 3.832167 4.099935 5.608360 4.993952 36 H 3.407929 2.989433 5.353594 4.192828 3.844906 37 H 4.580511 4.618210 4.323661 5.546477 5.574692 38 H 4.000049 2.889829 4.899359 5.051131 4.203157 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387765 4.640391 7.064547 4.038737 5.153875 43 H 7.562229 8.310134 2.211255 8.906090 9.565533 44 H 5.550389 4.731347 8.028786 6.047010 5.284419 45 H 9.255534 9.529867 2.741097 10.621644 10.869816 46 H 7.277475 6.543046 2.667870 8.542950 7.913561 47 H 11.242528 11.148999 4.656681 12.608927 12.527318 48 H 9.698958 8.749935 4.629152 10.934663 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866307 0.000000 23 C 4.793843 8.835347 0.000000 24 C 7.815538 2.539696 9.776175 0.000000 25 C 2.088440 7.703352 5.338612 7.996109 0.000000 26 C 8.937127 3.036213 11.083958 1.399896 9.193768 27 C 7.882899 3.763273 9.709796 1.399801 7.701664 28 C 9.963273 4.416396 12.180089 2.421225 10.007245 29 C 9.026239 4.946949 10.938711 2.420743 8.650946 30 C 10.005087 5.212047 12.116563 2.794832 9.762575 31 C 11.234767 6.624043 13.387483 4.230629 10.839759 32 H 4.831028 4.224207 4.836036 5.693069 5.969551 33 H 3.243690 3.828588 6.113498 4.583716 3.882214 34 H 2.647356 4.487339 5.156665 5.919517 4.135011 35 H 6.336104 4.873695 5.751245 4.903355 6.507535 36 H 6.022383 5.793518 4.350088 6.404959 6.493070 37 H 6.910322 4.663014 5.961819 5.391757 7.550940 38 H 3.710504 5.645984 5.099922 5.567278 3.194692 39 H 4.616715 7.252120 3.371122 7.379534 4.215819 40 H 4.696474 8.505543 2.160668 9.964101 6.001008 41 H 5.604512 9.412640 2.142998 9.806287 5.337807 42 H 1.080399 6.909017 4.871760 8.183133 3.147900 43 H 7.603207 1.079780 9.804559 2.944167 8.505564 44 H 3.132249 8.544229 5.901770 8.590523 1.080246 45 H 9.154298 2.749587 11.339723 2.161278 9.635704 46 H 7.196566 4.020901 8.792435 2.144873 6.898421 47 H 10.862845 5.081890 13.177285 3.404603 10.968158 48 H 9.294963 5.885243 11.078802 3.404178 8.681408 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807299 6.140261 8.074901 7.518570 8.387755 33 H 5.724549 4.787505 6.794054 6.022800 6.923407 34 H 6.984836 6.322504 8.189327 7.630371 8.475191 35 H 6.201063 4.735792 7.148501 5.915638 7.027952 36 H 7.666702 6.401566 8.731061 7.638397 8.720942 37 H 6.497549 5.640444 7.608559 6.886914 7.780724 38 H 6.924813 5.149692 7.760972 6.221487 7.457394 39 H 8.772276 6.956583 9.650652 8.027890 9.321813 40 H 11.142446 10.192732 12.370524 11.518848 12.544985 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236966 8.417071 10.346158 9.618881 10.521091 43 H 2.934375 4.300243 4.263923 5.301914 5.288481 44 H 9.791091 8.146094 10.496859 8.975657 10.125502 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236399 3.322796 0.000000 34 H 9.838758 2.599350 1.779409 0.000000 35 H 8.276775 3.058763 4.259736 4.719459 0.000000 36 H 10.007165 2.497068 4.737583 4.538236 1.776550 37 H 9.099185 2.478859 4.892906 4.857137 1.774753 38 H 8.622247 4.034567 2.556317 3.475372 3.465770 39 H 10.471529 4.284518 4.507676 4.623011 3.500548 40 H 13.903438 4.514608 6.141099 4.682131 6.489097 41 H 12.955061 5.776761 6.575483 6.169363 5.545286 42 H 11.799549 4.751287 3.639660 2.544305 6.733427 43 H 6.629441 5.160917 4.660305 5.261528 5.932038 44 H 11.106882 6.907166 4.771392 5.186528 7.116385 45 H 4.584848 6.835918 5.985252 7.040335 6.638607 46 H 4.601286 5.572671 4.241991 5.787978 3.924594 47 H 2.673355 8.952498 7.710932 9.048762 8.151729 48 H 2.675252 8.047997 6.473124 8.134746 6.157048 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112137 4.660652 2.414700 0.000000 40 H 5.009886 6.209469 6.026409 4.947787 0.000000 41 H 4.499229 6.267755 4.753828 2.497872 4.296042 42 H 6.248801 7.041067 4.525601 5.267603 4.288033 43 H 6.833542 5.631235 6.633597 8.310235 9.343367 44 H 7.179931 8.307800 3.719951 4.594414 6.798938 45 H 7.953384 6.666543 7.480542 9.285830 11.195884 46 H 5.599744 5.074371 4.191366 5.927643 9.422300 47 H 9.703200 8.499255 8.807769 10.712408 13.282493 48 H 7.902940 7.329364 6.275547 7.992189 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055946 0.000000 43 H 10.455581 7.578044 0.000000 44 H 5.572008 4.163240 9.349222 0.000000 45 H 11.632933 9.331801 2.300106 10.314448 0.000000 46 H 8.414612 7.799147 4.763053 7.314004 4.292613 47 H 13.168795 11.199481 4.723374 11.467331 2.457634 48 H 10.448741 9.981475 6.318040 8.882943 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522371908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100629785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1433 724. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000071 -0.000001640 -0.000001109 2 9 0.000000057 -0.000001204 -0.000000399 3 9 -0.000000049 0.000000887 -0.000000277 4 8 -0.000000051 0.000000786 0.000000254 5 7 0.000000117 -0.000000437 0.000001463 6 7 0.000000108 -0.000000123 -0.000000704 7 7 -0.000000280 0.000000129 0.000001894 8 7 -0.000000054 -0.000000428 0.000002525 9 7 -0.000000038 0.000001133 0.000000371 10 6 0.000000007 0.000000071 -0.000000014 11 6 0.000000039 -0.000000199 -0.000000981 12 6 0.000000039 -0.000000666 0.000000684 13 6 -0.000000008 0.000000286 -0.000000155 14 6 -0.000000032 0.000000581 -0.000001610 15 6 -0.000000077 -0.000000740 -0.000000849 16 6 0.000000038 -0.000000359 -0.000000285 17 6 -0.000000090 0.000001141 0.000000026 18 6 0.000000169 -0.000000643 -0.000000641 19 6 -0.000000020 -0.000000173 -0.000000358 20 6 -0.000000063 0.000001363 -0.000000009 21 6 0.000000080 -0.000000941 0.000001911 22 6 0.000000127 -0.000001672 -0.000001028 23 6 -0.000000034 0.000000716 -0.000000257 24 6 -0.000000056 -0.000000332 -0.000000511 25 6 0.000000196 0.000000391 0.000002690 26 6 -0.000000048 -0.000000791 -0.000000645 27 6 -0.000000001 0.000000457 -0.000000036 28 6 0.000000046 -0.000000419 -0.000000355 29 6 -0.000000106 0.000000859 0.000000094 30 6 -0.000000023 0.000000430 -0.000000053 31 6 -0.000000072 0.000000793 0.000000225 32 1 0.000000061 -0.000000713 -0.000001213 33 1 0.000000045 -0.000000747 0.000000799 34 1 0.000000080 -0.000001322 0.000000422 35 1 -0.000000058 0.000001102 -0.000001381 36 1 -0.000000050 0.000000871 -0.000001667 37 1 -0.000000012 0.000000363 -0.000002269 38 1 -0.000000067 0.000000905 0.000000893 39 1 -0.000000103 0.000001657 0.000000186 40 1 0.000000041 -0.000000696 -0.000000502 41 1 -0.000000122 0.000002037 0.000000086 42 1 0.000000077 -0.000001503 0.000001642 43 1 0.000000131 -0.000002166 -0.000000939 44 1 -0.000000070 0.000000784 0.000003111 45 1 0.000000104 -0.000001447 -0.000000902 46 1 -0.000000028 0.000000861 -0.000000020 47 1 0.000000062 -0.000000779 -0.000000497 48 1 -0.000000082 0.000001537 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000860 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 0.000000057 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 79 DE= -5.91D-12 DEPred=-3.51D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00186 0.00310 0.00336 0.00478 0.00599 Eigenvalues --- 0.00873 0.01065 0.01286 0.01503 0.01576 Eigenvalues --- 0.01799 0.01856 0.02008 0.02100 0.02109 Eigenvalues --- 0.02153 0.02164 0.02182 0.02203 0.02210 Eigenvalues --- 0.02214 0.02224 0.02243 0.02270 0.02273 Eigenvalues --- 0.02279 0.02289 0.02295 0.02356 0.02514 Eigenvalues --- 0.02527 0.02751 0.02926 0.03172 0.03866 Eigenvalues --- 0.04916 0.05136 0.05261 0.05574 0.05632 Eigenvalues --- 0.05701 0.05841 0.06291 0.06380 0.06872 Eigenvalues --- 0.08128 0.08206 0.08305 0.09370 0.12509 Eigenvalues --- 0.14270 0.14872 0.15547 0.15973 0.15976 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16013 Eigenvalues --- 0.16026 0.16110 0.16118 0.16335 0.17091 Eigenvalues --- 0.17809 0.19366 0.20546 0.21913 0.22243 Eigenvalues --- 0.22779 0.22956 0.23343 0.24039 0.24129 Eigenvalues --- 0.24503 0.24710 0.24790 0.24978 0.25135 Eigenvalues --- 0.25276 0.25773 0.25936 0.26877 0.27434 Eigenvalues --- 0.28817 0.29512 0.29678 0.31379 0.31528 Eigenvalues --- 0.32290 0.32642 0.33304 0.34202 0.34517 Eigenvalues --- 0.34563 0.34702 0.34852 0.34922 0.35145 Eigenvalues --- 0.35474 0.35498 0.35505 0.35616 0.35657 Eigenvalues --- 0.35735 0.35801 0.35992 0.36082 0.36329 Eigenvalues --- 0.36876 0.40228 0.40936 0.42115 0.42514 Eigenvalues --- 0.43160 0.43551 0.44957 0.45947 0.46459 Eigenvalues --- 0.46788 0.46987 0.47314 0.47753 0.47909 Eigenvalues --- 0.48129 0.49015 0.50121 0.50535 0.52208 Eigenvalues --- 0.52854 0.53572 0.54810 0.56559 0.61267 Eigenvalues --- 0.63638 0.65106 1.27889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.97705965D-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= 1.86316588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 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0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.293846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717620 2.594852 2 9 0 -3.548884 -0.960048 1.777143 3 9 0 -6.994219 -0.946761 -1.385130 4 8 0 -0.814732 0.224332 -1.276509 5 7 0 -2.100890 2.015145 0.698667 6 7 0 1.550641 -1.061467 0.252426 7 7 0 -1.835320 2.723429 -0.423107 8 7 0 -3.641101 3.568938 0.632093 9 7 0 8.615205 1.016020 -1.665441 10 6 0 -1.510278 -0.227867 -0.142813 11 6 0 -0.881168 -1.590436 0.278623 12 6 0 -1.349923 0.812070 0.993764 13 6 0 -2.997593 -0.431974 -0.467436 14 6 0 -0.814174 -2.562916 -0.903310 15 6 0 0.483994 -1.421578 0.894129 16 6 0 -3.942758 -0.784141 0.493862 17 6 0 -3.470353 -0.264277 -1.768851 18 6 0 2.651107 -0.991331 1.079923 19 6 0 -5.287148 -0.962651 0.219549 20 6 0 -4.810682 -0.433995 -2.097303 21 6 0 -3.184551 2.525708 1.303086 22 6 0 2.406350 -1.310062 2.386938 23 6 0 -5.698078 -0.780102 -1.091667 24 6 0 3.944751 -0.575513 0.504434 25 6 0 -2.785568 3.642721 -0.415832 26 6 0 5.143222 -0.716453 1.214021 27 6 0 3.977284 -0.024156 -0.781797 28 6 0 6.345922 -0.306948 0.661225 29 6 0 5.175269 0.386759 -1.344851 30 6 0 6.365636 0.248591 -0.623065 31 6 0 7.609864 0.672962 -1.200408 32 1 0 -1.538173 -2.008884 1.046673 33 1 0 -0.293293 1.071676 1.084130 34 1 0 -1.708863 0.423937 1.946043 35 1 0 -0.148190 -2.172047 -1.673134 36 1 0 -1.807150 -2.710095 -1.334777 37 1 0 -0.434981 -3.531407 -0.568761 38 1 0 -0.996056 1.174849 -1.371525 39 1 0 -2.754130 -0.000354 -2.537221 40 1 0 -5.985247 -1.232225 1.001561 41 1 0 -5.166320 -0.301466 -3.111712 42 1 0 -3.592532 2.113090 2.214436 43 1 0 3.089854 -1.315522 3.222831 44 1 0 -2.856078 4.391360 -1.191395 45 1 0 5.145750 -1.161560 2.203045 46 1 0 3.049093 0.078005 -1.331645 47 1 0 7.270686 -0.420517 1.215392 48 1 0 5.193858 0.815598 -2.340381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605631 4.266513 6.290414 0.000000 5 N 5.066106 3.480168 6.087673 2.960158 0.000000 6 N 2.560480 5.323552 8.701114 3.096113 4.795661 7 N 5.960105 4.620108 6.403906 2.831145 1.352985 8 N 7.148107 4.672404 5.975293 4.776768 2.188824 9 N 9.352008 12.795362 15.734840 9.471101 11.019163 10 C 3.850976 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124045 6.368028 2.390864 3.829409 12 C 3.657728 2.930787 6.372653 2.405412 1.448594 13 C 5.008644 2.370848 4.132818 2.418723 2.855217 14 C 3.924683 4.151223 6.406018 2.812122 5.018029 15 C 1.746906 4.154134 7.832250 3.017844 4.304753 16 C 5.227046 1.353844 3.587264 3.733065 3.357146 17 C 6.243278 3.614462 3.609800 2.744715 3.627649 18 C 2.535912 6.239149 9.955440 4.363788 5.636110 19 C 6.532827 2.334024 2.342933 4.863087 4.387375 20 C 7.389341 4.108552 2.353285 4.132156 4.599859 21 C 5.930205 3.536660 5.813615 4.191263 1.341759 22 C 1.716892 5.996597 10.135639 5.113764 5.849999 23 C 7.487789 3.589080 1.339356 4.989000 4.894739 24 C 3.983822 7.610665 11.107176 5.144336 6.580199 25 C 7.092857 5.155315 6.302033 4.038606 2.088036 26 C 4.711249 8.713733 12.414753 6.525721 7.759148 27 C 4.967392 8.004204 11.026745 4.823889 6.579873 28 C 6.084898 9.978928 13.511339 7.437206 8.760260 29 C 6.286416 9.363310 12.242399 5.992593 7.731113 30 C 6.763063 10.272270 13.434856 7.210081 8.749272 31 C 8.194843 11.664056 14.694791 8.436877 9.985324 32 H 2.779297 2.382561 6.067141 3.302695 4.078059 33 H 3.339781 3.899620 7.421168 2.561740 2.075120 34 H 3.325780 2.308597 6.396133 3.350247 2.059509 35 H 4.385400 4.993804 6.960775 2.518774 5.193367 36 H 4.793110 3.972449 5.478829 3.098250 5.152580 37 H 3.834855 4.670283 7.097215 3.840663 5.928395 38 H 5.210819 4.581356 6.362340 0.972311 2.492479 39 H 6.448017 4.490700 4.494592 2.324036 3.867807 40 H 6.939634 2.571278 2.606877 5.834842 5.072019 41 H 8.342150 5.191410 2.595902 4.751920 5.411334 42 H 5.804313 3.104401 5.821601 4.844613 2.128883 43 H 2.454331 6.803618 11.093143 6.153130 6.663976 44 H 8.041781 6.158715 6.757016 4.640954 3.128744 45 H 4.446546 8.707391 12.660963 7.039556 8.054093 46 H 4.890847 7.367185 10.095599 3.866988 5.864897 47 H 6.788565 10.847569 14.509554 8.485245 9.696696 48 H 7.106890 9.825602 12.351827 6.130626 7.993002 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609351 10.661712 12.728435 0.000000 10 C 3.196925 2.982341 4.422286 10.314604 0.000000 11 C 2.488813 4.473506 5.861852 10.037634 1.558840 12 C 3.531713 2.428256 3.602863 10.315849 1.548867 13 C 4.647677 3.362946 4.198852 11.763885 1.535951 14 C 3.030252 5.405440 6.924494 10.114485 2.552523 15 C 1.295839 4.929038 6.479994 8.866221 2.545058 16 C 5.505692 4.193468 4.365708 12.868784 2.575220 17 C 5.470965 3.662069 4.526282 12.153623 2.547002 18 C 1.378657 6.015527 7.783860 6.865635 4.403985 19 C 6.838582 5.090707 4.838901 14.168406 3.864707 20 C 6.810388 4.650273 4.984074 13.510865 3.841248 21 C 6.032724 2.199831 1.321740 12.260731 3.532136 22 C 2.313046 6.492855 7.965914 7.770605 4.786519 23 C 7.377648 5.257623 5.110446 14.436944 4.329314 24 C 2.455895 6.719567 8.645110 5.390220 5.504283 25 C 6.432625 1.322165 1.354817 11.765997 4.084403 26 C 3.735014 7.950662 9.791196 4.831918 6.807993 27 C 2.834471 6.439274 8.541030 4.834573 5.528394 28 C 4.871461 8.791569 10.712794 3.509026 7.897633 29 C 4.217413 7.447013 9.579298 3.511681 6.820498 30 C 5.066253 8.568576 10.617670 2.595390 7.904915 31 C 6.467855 9.696398 11.761333 1.159592 9.225345 32 H 3.327041 4.964205 5.975473 10.936027 2.141887 33 H 2.939750 2.716228 4.201008 9.323335 2.162234 34 H 3.962213 3.304016 3.918040 10.953527 2.197181 35 H 2.797713 5.326787 7.104464 9.325284 2.824359 36 H 4.063490 5.509548 6.830682 11.073335 2.769543 37 H 3.273781 6.411328 7.882649 10.187623 3.500153 38 H 3.758191 2.000490 4.091749 9.617066 1.934365 39 H 5.238239 3.568289 4.855010 11.447916 2.707789 40 H 7.574957 5.907517 5.355622 15.011352 4.726909 41 H 7.550668 5.241578 5.596642 13.919694 4.710246 42 H 6.354489 3.227528 2.150735 12.856354 3.920776 43 H 3.355149 7.339164 8.710662 7.736975 5.802738 44 H 7.158011 2.101002 2.148895 11.966953 4.924221 45 H 4.091423 8.409825 10.102190 5.634195 7.118816 46 H 2.460292 5.628606 7.797537 5.654457 4.721731 47 H 5.835840 9.771818 11.632845 3.488634 8.887472 48 H 4.849644 7.531607 9.719721 3.493040 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173291 3.085545 1.393359 3.860592 4.490287 17 C 3.557348 3.645105 1.394742 3.617760 4.905881 18 C 3.671236 4.389523 5.883453 4.290835 2.217208 19 C 4.450872 4.387572 2.448597 4.881512 5.828530 20 C 4.735342 4.804605 2.437983 4.682948 6.160973 21 C 4.826773 2.529446 3.452185 6.031664 5.404307 22 C 3.915530 4.533648 6.174228 4.771494 2.436466 23 C 5.073161 5.078434 2.793471 5.202540 6.524791 24 C 4.936654 5.495307 7.011511 5.345923 3.583926 25 C 5.612035 3.472841 4.080533 6.529468 6.168724 26 C 6.158903 6.674265 8.317517 6.586583 4.723127 27 C 5.213663 5.677237 6.993859 5.423850 4.118810 28 C 7.350140 7.783881 9.412268 7.668386 5.971502 29 C 6.574602 6.944648 8.260500 6.690962 5.503742 30 C 7.530686 7.903259 9.389221 7.715750 6.299608 31 C 8.911124 9.225591 10.690009 9.029042 7.717008 32 H 1.093918 2.827723 2.628512 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175105 2.618510 34 H 2.742821 1.089183 2.866756 4.223811 3.053043 35 H 2.164460 4.178692 3.549741 1.090386 2.748400 36 H 2.171207 4.246977 2.712798 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418972 2.721288 3.771365 3.750356 39 H 3.737021 3.885832 2.128281 3.605526 4.927423 40 H 5.167453 5.066106 3.424095 5.669150 6.472903 41 H 5.614120 5.714874 3.422368 5.378882 7.016229 42 H 4.981463 2.865657 3.744828 6.269342 5.554742 43 H 4.951056 5.404351 7.173266 5.815709 3.496370 44 H 6.468624 4.455866 4.879415 7.253573 7.021093 45 H 6.341220 6.895748 8.601035 6.865416 4.849004 46 H 4.563289 5.029684 6.129385 4.699231 3.712486 47 H 8.288484 8.711101 10.405268 8.628078 6.867643 48 H 7.039469 7.344222 8.494953 7.041021 6.135946 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490677 4.159627 6.817204 4.214690 4.792368 22 C 6.646165 7.273231 1.367401 8.000512 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761989 1.475672 9.244404 9.134916 25 C 4.665162 4.190969 7.298572 5.279305 4.852632 26 C 9.114726 9.126645 2.510812 10.480563 10.494039 27 C 8.058037 7.516598 2.481970 9.365531 8.895329 28 C 10.301100 10.112682 3.780919 11.659903 11.493278 29 C 9.374982 8.680461 3.761655 10.664447 10.047838 30 C 10.420032 9.915773 4.270281 11.745829 11.293777 31 C 11.766766 11.134306 5.706054 13.077631 12.501990 32 H 2.754564 3.834599 4.311217 3.979139 4.803559 33 H 4.136553 4.474146 3.595207 5.461188 5.726724 34 H 2.925504 4.168564 4.665028 4.208032 5.167783 35 H 4.584856 3.832168 4.099936 5.608367 4.993954 36 H 3.407938 2.989430 5.353595 4.192837 3.844904 37 H 4.580517 4.618207 4.323665 5.546482 5.574690 38 H 4.000045 2.889826 4.899360 5.051127 4.203154 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387770 4.640407 7.064530 4.038747 5.153894 43 H 7.562227 8.310134 2.211256 8.906087 9.565531 44 H 5.550385 4.731358 8.028781 6.047007 5.284429 45 H 9.255525 9.529864 2.741099 10.621638 10.869816 46 H 7.277483 6.543049 2.667870 8.542955 7.913561 47 H 11.242516 11.148993 4.656682 12.608918 12.527314 48 H 9.698961 8.749933 4.629152 10.934665 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793855 8.835345 0.000000 24 C 7.815521 2.539697 9.776173 0.000000 25 C 2.088440 7.703350 5.338617 7.996098 0.000000 26 C 8.937076 3.036210 11.083954 1.399896 9.193722 27 C 7.882920 3.763279 9.709795 1.399801 7.701693 28 C 9.963224 4.416396 12.180084 2.421225 10.007199 29 C 9.026254 4.946955 10.938709 2.420743 8.650970 30 C 10.005068 5.212050 12.116560 2.794832 9.762561 31 C 11.234747 6.624047 13.387478 4.230630 10.839743 32 H 4.831028 4.224208 4.836033 5.693069 5.969552 33 H 3.243689 3.828585 6.113500 4.583700 3.882214 34 H 2.647356 4.487329 5.156670 5.919501 4.135011 35 H 6.336109 4.873693 5.751250 4.903356 6.507541 36 H 6.022391 5.793517 4.350092 6.404960 6.493076 37 H 6.910325 4.663013 5.961821 5.391763 7.550944 38 H 3.710508 5.645990 5.099918 5.567277 3.194697 39 H 4.616732 7.252120 3.371122 7.379532 4.215836 40 H 4.696475 8.505541 2.160668 9.964099 6.001003 41 H 5.604531 9.412638 2.142998 9.806286 5.337823 42 H 1.080399 6.909003 4.871777 8.183113 3.147900 43 H 7.603199 1.079780 9.804557 2.944171 8.505564 44 H 3.132249 8.544228 5.901773 8.590515 1.080246 45 H 9.154222 2.749578 11.339720 2.161279 9.635634 46 H 7.196623 4.020909 8.792437 2.144872 6.898491 47 H 10.862776 5.081887 13.177279 3.404604 10.968092 48 H 9.295002 5.885251 11.078801 3.404179 8.681460 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454272 2.455612 1.435799 32 H 6.807307 6.140254 8.074907 7.518564 8.387755 33 H 5.724506 4.787522 6.794015 6.022810 6.923390 34 H 6.984798 6.322513 8.189292 7.630376 8.475175 35 H 6.201085 4.735764 7.148519 5.915613 7.027949 36 H 7.666723 6.401542 8.731078 7.638376 8.720940 37 H 6.497586 5.640415 7.608590 6.886889 7.780728 38 H 6.924796 5.149710 7.760956 6.221499 7.457390 39 H 8.772273 6.956581 9.650648 8.027887 9.321808 40 H 11.142440 10.192734 12.370517 11.518848 12.544981 41 H 11.187977 9.439857 12.114735 10.513986 11.810247 42 H 9.236912 8.417087 10.346106 9.618892 10.521069 43 H 2.934368 4.300256 4.263921 5.301927 5.288489 44 H 9.791046 8.146127 10.496814 8.975684 10.125490 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236382 3.322797 0.000000 34 H 9.838742 2.599350 1.779409 0.000000 35 H 8.276772 3.058763 4.259731 4.719458 0.000000 36 H 10.007162 2.497069 4.737581 4.538238 1.776550 37 H 9.099188 2.478859 4.892903 4.857135 1.774753 38 H 8.622241 4.034567 2.556319 3.475374 3.465769 39 H 10.471524 4.284512 4.507677 4.623015 3.500545 40 H 13.903433 4.514609 6.141100 4.682134 6.489105 41 H 12.955056 5.776755 6.575485 6.169369 5.545287 42 H 11.799526 4.751287 3.639658 2.544304 6.733431 43 H 6.629449 5.160916 4.660305 5.261520 5.932035 44 H 11.106868 6.907166 4.771392 5.186528 7.116392 45 H 4.584847 6.835934 5.985191 7.040282 6.638648 46 H 4.601286 5.572658 4.242040 5.788010 3.924534 47 H 2.673355 8.952507 7.710879 9.048715 8.151758 48 H 2.675252 8.047986 6.473151 8.134764 6.157006 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807086 0.000000 39 H 3.112128 4.660646 2.414699 0.000000 40 H 5.009897 6.209477 6.026405 4.947787 0.000000 41 H 4.499224 6.267750 4.753825 2.497872 4.296041 42 H 6.248810 7.041070 4.525605 5.267619 4.288039 43 H 6.833541 5.631232 6.633605 8.310236 9.343363 44 H 7.179936 8.307805 3.719956 4.594431 6.798931 45 H 7.953425 6.666606 7.480518 9.285830 11.195876 46 H 5.599698 5.074309 4.191407 5.927643 9.422306 47 H 9.703228 8.499302 8.807745 10.712403 13.282483 48 H 7.902902 7.329319 6.275570 7.992186 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055968 0.000000 43 H 10.455580 7.578029 0.000000 44 H 5.572023 4.163240 9.349225 0.000000 45 H 11.632936 9.331722 2.300082 10.314378 0.000000 46 H 8.414609 7.799196 4.763069 7.314079 4.292613 47 H 13.168793 11.199409 4.723367 11.467264 2.457632 48 H 10.448735 9.981508 6.318056 8.883001 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629146 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523113894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101371969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2412 764. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000145 -0.000001824 -0.000001164 2 9 0.000000096 -0.000001211 -0.000000461 3 9 -0.000000211 0.000000881 -0.000000325 4 8 0.000000019 0.000000883 0.000000213 5 7 -0.000000246 -0.000000544 0.000001548 6 7 -0.000000112 -0.000000260 -0.000000690 7 7 0.000000111 0.000000402 0.000002059 8 7 0.000000195 -0.000000438 0.000002593 9 7 -0.000000238 0.000001033 0.000000451 10 6 -0.000000069 0.000000103 0.000000058 11 6 0.000000070 -0.000000171 -0.000000998 12 6 0.000000066 -0.000000762 0.000000564 13 6 -0.000000078 0.000000252 0.000000009 14 6 -0.000000068 0.000000660 -0.000001565 15 6 0.000000197 -0.000000480 -0.000000902 16 6 0.000000108 -0.000000343 -0.000000309 17 6 0.000000022 0.000001178 0.000000071 18 6 -0.000000093 -0.000000891 -0.000000786 19 6 -0.000000113 -0.000000163 -0.000000493 20 6 -0.000000229 0.000001342 -0.000000069 21 6 0.000000182 -0.000000979 0.000001866 22 6 0.000000047 -0.000001441 -0.000000730 23 6 0.000000215 0.000000690 -0.000000041 24 6 0.000000157 -0.000000355 -0.000000455 25 6 -0.000000209 0.000000197 0.000002450 26 6 0.000000154 -0.000000789 -0.000000677 27 6 -0.000000079 0.000000581 -0.000000099 28 6 -0.000000057 -0.000000414 -0.000000564 29 6 0.000000053 0.000000917 0.000000157 30 6 -0.000000088 0.000000320 0.000000100 31 6 0.000000181 0.000000934 0.000000122 32 1 0.000000057 -0.000000798 -0.000001168 33 1 0.000000053 -0.000000716 0.000000789 34 1 0.000000053 -0.000001294 0.000000412 35 1 -0.000000072 0.000001079 -0.000001362 36 1 -0.000000071 0.000000865 -0.000001677 37 1 -0.000000004 0.000000345 -0.000002286 38 1 -0.000000003 0.000000896 0.000000902 39 1 -0.000000124 0.000001673 0.000000159 40 1 0.000000093 -0.000000695 -0.000000514 41 1 -0.000000119 0.000002051 0.000000070 42 1 0.000000046 -0.000001480 0.000001608 43 1 0.000000144 -0.000002121 -0.000000931 44 1 -0.000000085 0.000000781 0.000003105 45 1 0.000000083 -0.000001544 -0.000000897 46 1 -0.000000109 0.000000906 -0.000000031 47 1 0.000000040 -0.000000842 -0.000000523 48 1 -0.000000111 0.000001586 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000865 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 0.000000067 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 80 DE= 2.77D-11 DEPred=-2.29D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00155 0.00314 0.00339 0.00440 0.00595 Eigenvalues --- 0.00840 0.01065 0.01258 0.01501 0.01578 Eigenvalues --- 0.01809 0.01860 0.02007 0.02100 0.02109 Eigenvalues --- 0.02152 0.02165 0.02185 0.02204 0.02210 Eigenvalues --- 0.02214 0.02226 0.02242 0.02270 0.02275 Eigenvalues --- 0.02281 0.02289 0.02303 0.02356 0.02514 Eigenvalues --- 0.02526 0.02777 0.02927 0.03171 0.03866 Eigenvalues --- 0.04911 0.05123 0.05221 0.05554 0.05632 Eigenvalues --- 0.05702 0.05846 0.06403 0.06415 0.06876 Eigenvalues --- 0.08139 0.08201 0.08312 0.09376 0.12505 Eigenvalues --- 0.14411 0.14909 0.15508 0.15971 0.15983 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16013 Eigenvalues --- 0.16026 0.16103 0.16124 0.16330 0.17115 Eigenvalues --- 0.17734 0.19371 0.20577 0.21951 0.22316 Eigenvalues --- 0.22777 0.23126 0.23356 0.23995 0.24182 Eigenvalues --- 0.24433 0.24701 0.24790 0.24977 0.25144 Eigenvalues --- 0.25255 0.25782 0.25939 0.26906 0.27438 Eigenvalues --- 0.28923 0.29543 0.29822 0.31391 0.31524 Eigenvalues --- 0.32462 0.32672 0.33311 0.34205 0.34519 Eigenvalues --- 0.34562 0.34700 0.34858 0.34926 0.35090 Eigenvalues --- 0.35479 0.35501 0.35512 0.35625 0.35658 Eigenvalues --- 0.35741 0.35813 0.35991 0.36087 0.36329 Eigenvalues --- 0.36865 0.40240 0.40869 0.42094 0.42546 Eigenvalues --- 0.43247 0.43590 0.44974 0.45988 0.46478 Eigenvalues --- 0.46802 0.47061 0.47323 0.47758 0.47898 Eigenvalues --- 0.48132 0.48940 0.50154 0.50622 0.52246 Eigenvalues --- 0.52867 0.53569 0.54803 0.56547 0.61265 Eigenvalues --- 0.63656 0.65212 1.27937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.29351602D-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: 0.42307 0.57693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 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-0.00000 -0.00157 D79 0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 0.00000 -0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 0.00000 0.00407 D86 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93298 0.00000 0.00004 0.00000 0.00004 -2.93294 D90 0.21045 0.00000 0.00004 0.00000 0.00004 0.21048 D91 0.22419 0.00000 0.00004 0.00000 0.00004 0.22423 D92 -2.91557 0.00000 0.00004 0.00000 0.00004 -2.91553 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00000 -3.11734 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12259 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 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 0.000020 0.000004 NO Predicted change in Energy=-2.985878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717603 2.594858 2 9 0 -3.548884 -0.960052 1.777144 3 9 0 -6.994219 -0.946769 -1.385129 4 8 0 -0.814732 0.224329 -1.276508 5 7 0 -2.100895 2.015147 0.698660 6 7 0 1.550643 -1.061467 0.252427 7 7 0 -1.835321 2.723427 -0.423115 8 7 0 -3.641101 3.568942 0.632079 9 7 0 8.615208 1.016016 -1.665440 10 6 0 -1.510279 -0.227868 -0.142812 11 6 0 -0.881167 -1.590435 0.278629 12 6 0 -1.349927 0.812072 0.993763 13 6 0 -2.997594 -0.431978 -0.467435 14 6 0 -0.814173 -2.562918 -0.903302 15 6 0 0.483995 -1.421573 0.894133 16 6 0 -3.942758 -0.784146 0.493862 17 6 0 -3.470354 -0.264282 -1.768850 18 6 0 2.651108 -0.991326 1.079924 19 6 0 -5.287148 -0.962657 0.219550 20 6 0 -4.810683 -0.434001 -2.097302 21 6 0 -3.184554 2.525713 1.303076 22 6 0 2.406351 -1.310047 2.386942 23 6 0 -5.698078 -0.780109 -1.091667 24 6 0 3.944753 -0.575512 0.504434 25 6 0 -2.785567 3.642720 -0.415845 26 6 0 5.143227 -0.716490 1.214005 27 6 0 3.977281 -0.024119 -0.781782 28 6 0 6.345928 -0.306986 0.661209 29 6 0 5.175266 0.386794 -1.344836 30 6 0 6.365639 0.248590 -0.623065 31 6 0 7.609867 0.672959 -1.200407 32 1 0 -1.538171 -2.008882 1.046681 33 1 0 -0.293298 1.071680 1.084132 34 1 0 -1.708870 0.423942 1.946042 35 1 0 -0.148191 -2.172050 -1.673128 36 1 0 -1.807150 -2.710100 -1.334767 37 1 0 -0.434978 -3.531407 -0.568751 38 1 0 -0.996055 1.174846 -1.371525 39 1 0 -2.754131 -0.000358 -2.537220 40 1 0 -5.985246 -1.232232 1.001562 41 1 0 -5.166320 -0.301472 -3.111712 42 1 0 -3.592538 2.113099 2.214427 43 1 0 3.089855 -1.315497 3.222834 44 1 0 -2.856075 4.391358 -1.191410 45 1 0 5.145758 -1.161628 2.203015 46 1 0 3.049086 0.078069 -1.331619 47 1 0 7.270696 -0.420585 1.215364 48 1 0 5.193852 0.815662 -2.340354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605627 4.266513 6.290415 0.000000 5 N 5.066103 3.480174 6.087671 2.960157 0.000000 6 N 2.560480 5.323553 8.701115 3.096113 4.795665 7 N 5.960099 4.620114 6.403908 2.831143 1.352985 8 N 7.148104 4.672416 5.975297 4.776767 2.188824 9 N 9.352007 12.795365 15.734843 9.471104 11.019169 10 C 3.850973 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390864 3.829410 12 C 3.657724 2.930789 6.372651 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855216 14 C 3.924685 4.151218 6.406017 2.812122 5.018029 15 C 1.746906 4.154133 7.832251 3.017842 4.304754 16 C 5.227045 1.353844 3.587265 3.733066 3.357148 17 C 6.243277 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239150 9.955441 4.363787 5.636113 19 C 6.532827 2.334024 2.342933 4.863088 4.387376 20 C 7.389342 4.108552 2.353286 4.132157 4.599856 21 C 5.930203 3.536671 5.813615 4.191262 1.341758 22 C 1.716892 5.996597 10.135640 5.113761 5.849998 23 C 7.487789 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610667 11.107177 5.144336 6.580204 25 C 7.092853 5.155325 6.302037 4.038605 2.088036 26 C 4.711249 8.713739 12.414754 6.525724 7.759170 27 C 4.967391 8.004201 11.026746 4.823886 6.579858 28 C 6.084898 9.978934 13.511342 7.437211 8.760281 29 C 6.286414 9.363309 12.242401 5.992591 7.731101 30 C 6.763062 10.272272 13.434858 7.210083 8.749278 31 C 8.194842 11.664059 14.694794 8.436880 9.985330 32 H 2.779297 2.382559 6.067144 3.302696 4.078061 33 H 3.339774 3.899620 7.421167 2.561741 2.075120 34 H 3.325781 2.308597 6.396129 3.350247 2.059509 35 H 4.385402 4.993799 6.960773 2.518773 5.193366 36 H 4.793112 3.972442 5.478828 3.098251 5.152578 37 H 3.834859 4.670278 7.097215 3.840662 5.928395 38 H 5.210812 4.581359 6.362343 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867802 40 H 6.939633 2.571278 2.606877 5.834842 5.072022 41 H 8.342151 5.191410 2.595902 4.751921 5.411329 42 H 5.804314 3.104413 5.821600 4.844614 2.128884 43 H 2.454332 6.803618 11.093144 6.153125 6.663973 44 H 8.041775 6.158725 6.757023 4.640954 3.128744 45 H 4.446546 8.707399 12.660963 7.039560 8.054127 46 H 4.890845 7.367178 10.095600 3.866979 5.864862 47 H 6.788565 10.847577 14.509557 8.485252 9.696726 48 H 7.106888 9.825598 12.351829 6.130622 7.992978 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609352 10.661716 12.728438 0.000000 10 C 3.196927 2.982342 4.422287 10.314607 0.000000 11 C 2.488813 4.473506 5.861854 10.037635 1.558840 12 C 3.531718 2.428256 3.602864 10.315855 1.548867 13 C 4.647678 3.362948 4.198856 11.763888 1.535951 14 C 3.030251 5.405439 6.924495 10.114487 2.552522 15 C 1.295839 4.929036 6.479995 8.866221 2.545058 16 C 5.505692 4.193472 4.365716 12.868787 2.575219 17 C 5.470966 3.662067 4.526281 12.153627 2.547002 18 C 1.378657 6.015527 7.783862 6.865634 4.403986 19 C 6.838583 5.090711 4.838909 14.168409 3.864707 20 C 6.810389 4.650272 4.984074 13.510869 3.841248 21 C 6.032729 2.199831 1.321740 12.260737 3.532138 22 C 2.313046 6.492851 7.965912 7.770603 4.786518 23 C 7.377649 5.257625 5.110450 14.436947 4.329314 24 C 2.455896 6.719569 8.645113 5.390220 5.504285 25 C 6.432627 1.322165 1.354816 11.765999 4.084404 26 C 3.735011 7.950681 9.791220 4.831918 6.807999 27 C 2.834476 6.439255 8.541010 4.834573 5.528391 28 C 4.871459 8.791587 10.712816 3.509026 7.897639 29 C 4.217417 7.446997 9.579280 3.511681 6.820497 30 C 5.066253 8.568579 10.617672 2.595391 7.904918 31 C 6.467856 9.696401 11.761336 1.159592 9.225349 32 H 3.327041 4.964206 5.975477 10.936028 2.141887 33 H 2.939757 2.716228 4.201006 9.323343 2.162234 34 H 3.962221 3.304016 3.918040 10.953535 2.197181 35 H 2.797712 5.326785 7.104463 9.325287 2.824358 36 H 4.063489 5.509548 6.830683 11.073338 2.769543 37 H 3.273779 6.411328 7.882651 10.187623 3.500153 38 H 3.758189 2.000488 4.091748 9.617067 1.934365 39 H 5.238240 3.568285 4.855006 11.447920 2.707789 40 H 7.574957 5.907522 5.355633 15.011355 4.726909 41 H 7.550669 5.241576 5.596639 13.919698 4.710246 42 H 6.354496 3.227528 2.150735 12.856361 3.920778 43 H 3.355149 7.339157 8.710657 7.736970 5.802736 44 H 7.158012 2.101002 2.148895 11.966953 4.924223 45 H 4.091416 8.409857 10.102229 5.634196 7.118823 46 H 2.460301 5.628564 7.797495 5.654457 4.721724 47 H 5.835837 9.771846 11.632879 3.488634 8.887480 48 H 4.849650 7.531577 9.719687 3.493039 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860588 4.490287 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671236 4.389528 5.883453 4.290835 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828530 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826775 2.529446 3.452187 6.031665 5.404310 22 C 3.915530 4.533648 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524792 24 C 4.936654 5.495313 7.011512 5.345922 3.583926 25 C 5.612036 3.472841 4.080537 6.529469 6.168724 26 C 6.158899 6.674284 8.317521 6.586571 4.723124 27 C 5.213668 5.677229 6.993858 5.423864 4.118812 28 C 7.350137 7.783898 9.412272 7.668376 5.971500 29 C 6.574607 6.944642 8.260500 6.690975 5.503744 30 C 7.530687 7.903265 9.389223 7.715751 6.299608 31 C 8.911126 9.225598 10.690012 9.029044 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175106 2.618510 34 H 2.742822 1.089183 2.866754 4.223811 3.053047 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771365 3.750353 39 H 3.737023 3.885830 2.128282 3.605529 4.927424 40 H 5.167452 5.066105 3.424095 5.669146 6.472903 41 H 5.614122 5.714872 3.422368 5.378884 7.016230 42 H 4.981467 2.865658 3.744830 6.269345 5.554746 43 H 4.951056 5.404348 7.173265 5.815712 3.496371 44 H 6.468625 4.455867 4.879419 7.253573 7.021092 45 H 6.341212 6.895775 8.601039 6.865392 4.848998 46 H 4.563298 5.029660 6.129380 4.699260 3.712492 47 H 8.288480 8.711125 10.405274 8.628062 6.867640 48 H 7.039476 7.344208 8.494952 7.041043 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490683 4.159625 6.817208 4.214695 4.792366 22 C 6.646165 7.273231 1.367401 8.000512 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761990 1.475672 9.244405 9.134917 25 C 4.665169 4.190969 7.298572 5.279312 4.852633 26 C 9.114731 9.126648 2.510811 10.480566 10.494040 27 C 8.058035 7.516598 2.481969 9.365531 8.895330 28 C 10.301105 10.112685 3.780918 11.659907 11.493280 29 C 9.374982 8.680463 3.761655 10.664447 10.047840 30 C 10.420034 9.915775 4.270281 11.745831 11.293780 31 C 11.766769 11.134309 5.706053 13.077634 12.501993 32 H 2.754564 3.834602 4.311216 3.979140 4.803562 33 H 4.136552 4.474145 3.595211 5.461187 5.726723 34 H 2.925501 4.168561 4.665035 4.208029 5.167779 35 H 4.584852 3.832168 4.099937 5.608363 4.993953 36 H 3.407933 2.989432 5.353595 4.192832 3.844905 37 H 4.580514 4.618209 4.323664 5.546480 5.574691 38 H 4.000048 2.889829 4.899357 5.051130 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387776 4.640405 7.064536 4.038751 5.153891 43 H 7.562227 8.310133 2.211256 8.906088 9.565531 44 H 5.550393 4.731358 8.028780 6.047015 5.284431 45 H 9.255530 9.529865 2.741098 10.621641 10.869815 46 H 7.277478 6.543048 2.667870 8.542953 7.913561 47 H 11.242522 11.148996 4.656682 12.608923 12.527316 48 H 9.698959 8.749935 4.629152 10.934664 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793856 8.835345 0.000000 24 C 7.815526 2.539696 9.776174 0.000000 25 C 2.088440 7.703346 5.338621 7.996100 0.000000 26 C 8.937100 3.036212 11.083956 1.399896 9.193743 27 C 7.882903 3.763275 9.709796 1.399801 7.701671 28 C 9.963246 4.416396 12.180087 2.421225 10.007219 29 C 9.026240 4.946951 10.938710 2.420743 8.650951 30 C 10.005073 5.212048 12.116562 2.794832 9.762563 31 C 11.234752 6.624044 13.387481 4.230630 10.839745 32 H 4.831032 4.224207 4.836035 5.693069 5.969555 33 H 3.243688 3.828583 6.113499 4.583707 3.882214 34 H 2.647356 4.487333 5.156665 5.919510 4.135011 35 H 6.336109 4.873695 5.751247 4.903356 6.507540 36 H 6.022391 5.793519 4.350090 6.404960 6.493077 37 H 6.910327 4.663016 5.961820 5.391761 7.550944 38 H 3.710507 5.645984 5.099921 5.567276 3.194696 39 H 4.616728 7.252119 3.371122 7.379533 4.215832 40 H 4.696482 8.505541 2.160668 9.964100 6.001012 41 H 5.604527 9.412638 2.142998 9.806287 5.337821 42 H 1.080399 6.909006 4.871776 8.183121 3.147900 43 H 7.603196 1.079780 9.804557 2.944169 8.505557 44 H 3.132249 8.544223 5.901779 8.590515 1.080246 45 H 9.154261 2.749583 11.339721 2.161279 9.635669 46 H 7.196587 4.020904 8.792436 2.144872 6.898447 47 H 10.862810 5.081888 13.177282 3.404603 10.968124 48 H 9.294975 5.885246 11.078802 3.404178 8.681424 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807302 6.140258 8.074903 7.518567 8.387755 33 H 5.724529 4.787511 6.794035 6.022803 6.923398 34 H 6.984819 6.322507 8.189312 7.630373 8.475184 35 H 6.201073 4.735782 7.148509 5.915628 7.027952 36 H 7.666712 6.401557 8.731069 7.638389 8.720942 37 H 6.497566 5.640433 7.608574 6.886905 7.780727 38 H 6.924804 5.149698 7.760964 6.221490 7.457391 39 H 8.772275 6.956582 9.650650 8.027889 9.321811 40 H 11.142443 10.192732 12.370521 11.518848 12.544983 41 H 11.187977 9.439859 12.114736 10.513989 11.810250 42 H 9.236938 8.417074 10.346131 9.618881 10.521076 43 H 2.934372 4.300248 4.263922 5.301919 5.288484 44 H 9.791066 8.146103 10.496833 8.975662 10.125490 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236390 3.322796 0.000000 34 H 9.838751 2.599350 1.779409 0.000000 35 H 8.276775 3.058763 4.259733 4.719459 0.000000 36 H 10.007165 2.497068 4.737581 4.538236 1.776550 37 H 9.099188 2.478858 4.892904 4.857137 1.774753 38 H 8.622243 4.034567 2.556318 3.475373 3.465769 39 H 10.471527 4.284515 4.507677 4.623012 3.500547 40 H 13.903436 4.514609 6.141099 4.682131 6.489101 41 H 12.955059 5.776758 6.575484 6.169364 5.545287 42 H 11.799533 4.751292 3.639657 2.544305 6.733433 43 H 6.629444 5.160916 4.660300 5.261522 5.932038 44 H 11.106868 6.907169 4.771391 5.186528 7.116390 45 H 4.584848 6.835924 5.985224 7.040313 6.638625 46 H 4.601286 5.572666 4.242011 5.787991 3.924570 47 H 2.673355 8.952502 7.710907 9.048742 8.151743 48 H 2.675252 8.047993 6.473134 8.134753 6.157032 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112132 4.660649 2.414701 0.000000 40 H 5.009891 6.209473 6.026408 4.947787 0.000000 41 H 4.499227 6.267753 4.753827 2.497872 4.296042 42 H 6.248811 7.041073 4.525605 5.267616 4.288045 43 H 6.833543 5.631237 6.633597 8.310235 9.343364 44 H 7.179937 8.307805 3.719955 4.594427 6.798941 45 H 7.953402 6.666571 7.480530 9.285830 11.195880 46 H 5.599726 5.074347 4.191382 5.927643 9.422302 47 H 9.703213 8.499277 8.807756 10.712406 13.282488 48 H 7.902925 7.329346 6.275555 7.992189 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055963 0.000000 43 H 10.455580 7.578031 0.000000 44 H 5.572023 4.163240 9.349216 0.000000 45 H 11.632934 9.331763 2.300096 10.314413 0.000000 46 H 8.414611 7.799165 4.763060 7.314031 4.292613 47 H 13.168795 11.199444 4.723371 11.467295 2.457633 48 H 10.448739 9.981484 6.318046 8.882962 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521468673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099726823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000150 -0.000001781 -0.000001133 2 9 0.000000092 -0.000001210 -0.000000423 3 9 -0.000000033 0.000000889 -0.000000265 4 8 -0.000000030 0.000000860 0.000000254 5 7 -0.000000005 -0.000000524 0.000001563 6 7 -0.000000048 -0.000000163 -0.000000761 7 7 0.000000102 0.000000400 0.000001866 8 7 0.000000094 -0.000000532 0.000002636 9 7 0.000000010 0.000001144 0.000000357 10 6 -0.000000028 0.000000073 -0.000000077 11 6 0.000000022 -0.000000235 -0.000000982 12 6 0.000000043 -0.000000751 0.000000658 13 6 0.000000008 0.000000316 -0.000000140 14 6 -0.000000029 0.000000593 -0.000001611 15 6 0.000000065 -0.000000571 -0.000000853 16 6 0.000000015 -0.000000355 -0.000000254 17 6 -0.000000072 0.000001152 0.000000030 18 6 -0.000000008 -0.000000750 -0.000000719 19 6 0.000000020 -0.000000183 -0.000000325 20 6 -0.000000068 0.000001374 -0.000000017 21 6 -0.000000100 -0.000000777 0.000001883 22 6 0.000000082 -0.000001605 -0.000000799 23 6 -0.000000079 0.000000702 -0.000000295 24 6 0.000000081 -0.000000331 -0.000000462 25 6 -0.000000121 0.000000186 0.000002584 26 6 0.000000147 -0.000000793 -0.000000578 27 6 -0.000000020 0.000000532 -0.000000197 28 6 0.000000023 -0.000000318 -0.000000596 29 6 0.000000215 0.000000859 0.000000201 30 6 0.000000149 0.000000484 -0.000000136 31 6 -0.000000524 0.000000640 0.000000421 32 1 0.000000038 -0.000000722 -0.000001194 33 1 0.000000073 -0.000000727 0.000000781 34 1 0.000000068 -0.000001311 0.000000447 35 1 -0.000000071 0.000001094 -0.000001363 36 1 -0.000000037 0.000000871 -0.000001658 37 1 -0.000000017 0.000000371 -0.000002267 38 1 -0.000000069 0.000000879 0.000000894 39 1 -0.000000111 0.000001665 0.000000189 40 1 0.000000035 -0.000000698 -0.000000506 41 1 -0.000000123 0.000002040 0.000000085 42 1 0.000000112 -0.000001498 0.000001597 43 1 0.000000139 -0.000002160 -0.000000945 44 1 -0.000000052 0.000000753 0.000003109 45 1 0.000000073 -0.000001431 -0.000000901 46 1 -0.000000079 0.000000829 -0.000000030 47 1 -0.000000006 -0.000000766 -0.000000487 48 1 -0.000000125 0.000001487 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000860 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 0.000000060 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 81 DE= -4.55D-11 DEPred=-2.99D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00182 0.00302 0.00323 0.00536 0.00595 Eigenvalues --- 0.00896 0.01074 0.01279 0.01504 0.01585 Eigenvalues --- 0.01801 0.01855 0.02006 0.02100 0.02109 Eigenvalues --- 0.02153 0.02164 0.02181 0.02203 0.02209 Eigenvalues --- 0.02214 0.02224 0.02242 0.02270 0.02275 Eigenvalues --- 0.02281 0.02289 0.02302 0.02356 0.02512 Eigenvalues --- 0.02527 0.02788 0.02935 0.03184 0.03867 Eigenvalues --- 0.04914 0.05146 0.05254 0.05578 0.05632 Eigenvalues --- 0.05702 0.05814 0.06246 0.06370 0.06875 Eigenvalues --- 0.08117 0.08209 0.08310 0.09370 0.12507 Eigenvalues --- 0.14241 0.14842 0.15574 0.15973 0.15977 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16025 0.16110 0.16121 0.16334 0.17112 Eigenvalues --- 0.17848 0.19403 0.20474 0.21899 0.22235 Eigenvalues --- 0.22787 0.22918 0.23345 0.24033 0.24113 Eigenvalues --- 0.24475 0.24697 0.24800 0.24975 0.25130 Eigenvalues --- 0.25277 0.25776 0.25933 0.26878 0.27428 Eigenvalues --- 0.28762 0.29492 0.29687 0.31347 0.31544 Eigenvalues --- 0.32305 0.32628 0.33316 0.34198 0.34518 Eigenvalues --- 0.34561 0.34700 0.34852 0.34919 0.35114 Eigenvalues --- 0.35468 0.35497 0.35504 0.35627 0.35663 Eigenvalues --- 0.35748 0.35796 0.35991 0.36079 0.36324 Eigenvalues --- 0.36859 0.40061 0.40964 0.42088 0.42543 Eigenvalues --- 0.43120 0.43557 0.44963 0.45918 0.46520 Eigenvalues --- 0.46821 0.46984 0.47434 0.47766 0.47907 Eigenvalues --- 0.48129 0.49023 0.50162 0.50598 0.52268 Eigenvalues --- 0.52856 0.53585 0.54815 0.56569 0.61281 Eigenvalues --- 0.63645 0.65170 1.27917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.10689188D-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: 0.49788 0.50212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 -0.00000 0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 -0.00000 0.00000 -0.00000 2.00312 A46 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 0.00000 1.92155 A58 2.11200 0.00000 -0.00000 0.00000 -0.00000 2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 0.00000 2.10081 A71 2.07498 0.00000 -0.00000 0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 0.00000 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-3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.886837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717604 2.594857 2 9 0 -3.548883 -0.960058 1.777142 3 9 0 -6.994217 -0.946765 -1.385132 4 8 0 -0.814731 0.224336 -1.276504 5 7 0 -2.100899 2.015146 0.698667 6 7 0 1.550644 -1.061466 0.252427 7 7 0 -1.835324 2.723431 -0.423105 8 7 0 -3.641116 3.568931 0.632082 9 7 0 8.615211 1.016005 -1.665445 10 6 0 -1.510278 -0.227864 -0.142810 11 6 0 -0.881166 -1.590432 0.278628 12 6 0 -1.349929 0.812073 0.993768 13 6 0 -2.997593 -0.431974 -0.467435 14 6 0 -0.814172 -2.562913 -0.903305 15 6 0 0.483997 -1.421571 0.894133 16 6 0 -3.942757 -0.784148 0.493861 17 6 0 -3.470352 -0.264273 -1.768849 18 6 0 2.651110 -0.991326 1.079923 19 6 0 -5.287146 -0.962659 0.219547 20 6 0 -4.810681 -0.433992 -2.097303 21 6 0 -3.184566 2.525704 1.303078 22 6 0 2.406352 -1.310047 2.386941 23 6 0 -5.698077 -0.780105 -1.091669 24 6 0 3.944755 -0.575513 0.504433 25 6 0 -2.785577 3.642717 -0.415839 26 6 0 5.143227 -0.716472 1.214013 27 6 0 3.977287 -0.024141 -0.781792 28 6 0 6.345928 -0.306970 0.661216 29 6 0 5.175272 0.386769 -1.344847 30 6 0 6.365642 0.248584 -0.623068 31 6 0 7.609870 0.672950 -1.200411 32 1 0 -1.538170 -2.008880 1.046679 33 1 0 -0.293300 1.071683 1.084137 34 1 0 -1.708871 0.423940 1.946046 35 1 0 -0.148189 -2.172043 -1.673130 36 1 0 -1.807148 -2.710093 -1.334771 37 1 0 -0.434977 -3.531403 -0.568756 38 1 0 -0.996053 1.174854 -1.371518 39 1 0 -2.754130 -0.000345 -2.537218 40 1 0 -5.985245 -1.232238 1.001558 41 1 0 -5.166318 -0.301459 -3.111712 42 1 0 -3.592552 2.113084 2.214426 43 1 0 3.089857 -1.315500 3.222834 44 1 0 -2.856086 4.391355 -1.191403 45 1 0 5.145756 -1.161592 2.203031 46 1 0 3.049094 0.078032 -1.331635 47 1 0 7.270694 -0.420554 1.215377 48 1 0 5.193860 0.815620 -2.340372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066103 3.480174 6.087668 2.960157 0.000000 6 N 2.560480 5.323553 8.701115 3.096113 4.795669 7 N 5.960099 4.620115 6.403906 2.831144 1.352985 8 N 7.148106 4.672410 5.975278 4.776763 2.188824 9 N 9.352007 12.795367 15.734843 9.471105 11.019180 10 C 3.850973 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657724 2.930789 6.372650 2.405412 1.448594 13 C 5.008644 2.370848 4.132818 2.418723 2.855215 14 C 3.924686 4.151215 6.406017 2.812123 5.018028 15 C 1.746906 4.154132 7.832252 3.017842 4.304755 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239150 9.955441 4.363787 5.636117 19 C 6.532828 2.334025 2.342933 4.863088 4.387374 20 C 7.389343 4.108552 2.353286 4.132157 4.599852 21 C 5.930205 3.536665 5.813601 4.191259 1.341758 22 C 1.716892 5.996597 10.135641 5.113760 5.849999 23 C 7.487790 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610668 11.107177 5.144337 6.580211 25 C 7.092853 5.155321 6.302025 4.038602 2.088036 26 C 4.711249 8.713738 12.414755 6.525723 7.759167 27 C 4.967392 8.004206 11.026747 4.823890 6.579878 28 C 6.084898 9.978933 13.511342 7.437209 8.760281 29 C 6.286415 9.363313 12.242402 5.992595 7.731120 30 C 6.763062 10.272274 13.434858 7.210084 8.749287 31 C 8.194842 11.664061 14.694794 8.436880 9.985340 32 H 2.779297 2.382556 6.067145 3.302696 4.078059 33 H 3.339775 3.899621 7.421166 2.561740 2.075120 34 H 3.325780 2.308598 6.396129 3.350247 2.059509 35 H 4.385402 4.993797 6.960772 2.518775 5.193366 36 H 4.793112 3.972438 5.478827 3.098252 5.152577 37 H 3.834860 4.670274 7.097214 3.840664 5.928394 38 H 5.210811 4.581359 6.362344 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324037 3.867799 40 H 6.939634 2.571278 2.606877 5.834842 5.072020 41 H 8.342152 5.191410 2.595902 4.751922 5.411325 42 H 5.804316 3.104405 5.821582 4.844610 2.128883 43 H 2.454331 6.803618 11.093145 6.153125 6.663975 44 H 8.041776 6.158721 6.757010 4.640950 3.128744 45 H 4.446546 8.707396 12.660964 7.039557 8.054116 46 H 4.890847 7.367186 10.095601 3.866987 5.864892 47 H 6.788564 10.847575 14.509556 8.485249 9.696720 48 H 7.106889 9.825605 12.351830 6.130628 7.993005 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609351 10.661726 12.728457 0.000000 10 C 3.196928 2.982342 4.422282 10.314609 0.000000 11 C 2.488813 4.473506 5.861849 10.037634 1.558840 12 C 3.531721 2.428256 3.602863 10.315862 1.548867 13 C 4.647679 3.362948 4.198845 11.763889 1.535951 14 C 3.030250 5.405440 6.924488 10.114484 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505693 4.193472 4.365705 12.868788 2.575219 17 C 5.470967 3.662065 4.526266 12.153627 2.547002 18 C 1.378657 6.015530 7.783869 6.865634 4.403987 19 C 6.838583 5.090711 4.838895 14.168410 3.864707 20 C 6.810390 4.650270 4.984056 13.510869 3.841248 21 C 6.032733 2.199831 1.321740 12.260753 3.532133 22 C 2.313046 6.492851 7.965917 7.770604 4.786518 23 C 7.377649 5.257623 5.110432 14.436947 4.329314 24 C 2.455896 6.719574 8.645123 5.390219 5.504287 25 C 6.432630 1.322165 1.354816 11.766015 4.084401 26 C 3.735013 7.950676 9.791221 4.831918 6.807998 27 C 2.834474 6.439274 8.541034 4.834573 5.528396 28 C 4.871460 8.791585 10.712820 3.509025 7.897639 29 C 4.217416 7.447016 9.579306 3.511681 6.820502 30 C 5.066253 8.568587 10.617688 2.595390 7.904920 31 C 6.467856 9.696410 11.761353 1.159592 9.225351 32 H 3.327041 4.964206 5.975471 10.936027 2.141887 33 H 2.939761 2.716226 4.201008 9.323351 2.162234 34 H 3.962223 3.304016 3.918041 10.953542 2.197181 35 H 2.797711 5.326787 7.104458 9.325283 2.824358 36 H 4.063488 5.509548 6.830673 11.073334 2.769542 37 H 3.273778 6.411328 7.882644 10.187618 3.500153 38 H 3.758189 2.000489 4.091745 9.617069 1.934365 39 H 5.238241 3.568282 4.854991 11.447920 2.707789 40 H 7.574957 5.907522 5.355620 15.011356 4.726909 41 H 7.550670 5.241573 5.596619 13.919697 4.710246 42 H 6.354500 3.227528 2.150735 12.856378 3.920773 43 H 3.355149 7.339157 8.710663 7.736972 5.802736 44 H 7.158015 2.101002 2.148895 11.966970 4.924219 45 H 4.091419 8.409844 10.102220 5.634195 7.118821 46 H 2.460297 5.628597 7.797530 5.654457 4.721732 47 H 5.835839 9.771838 11.632877 3.488634 8.887478 48 H 4.849647 7.531606 9.719723 3.493039 7.131873 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389530 5.883454 4.290834 2.217207 19 C 4.450871 4.387570 2.448597 4.881507 5.828530 20 C 4.735345 4.804602 2.437983 4.682950 6.160975 21 C 4.826771 2.529446 3.452178 6.031659 5.404310 22 C 3.915530 4.533649 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524792 24 C 4.936654 5.495318 7.011513 5.345921 3.583926 25 C 5.612033 3.472841 4.080529 6.529464 6.168724 26 C 6.158901 6.674281 8.317521 6.586576 4.723126 27 C 5.213666 5.677243 6.993861 5.423855 4.118811 28 C 7.350138 7.783898 9.412272 7.668379 5.971501 29 C 6.574605 6.944656 8.260503 6.690966 5.503743 30 C 7.530687 7.903271 9.389224 7.715748 6.299608 31 C 8.911125 9.225604 10.690013 9.029040 7.717008 32 H 1.093918 2.827722 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175107 2.618513 34 H 2.742822 1.089183 2.866755 4.223811 3.053048 35 H 2.164460 4.178693 3.549738 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721291 3.771366 3.750353 39 H 3.737025 3.885829 2.128282 3.605532 4.927425 40 H 5.167451 5.066105 3.424095 5.669144 6.472903 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981462 2.865658 3.744820 6.269337 5.554747 43 H 4.951056 5.404350 7.173265 5.815712 3.496370 44 H 6.468622 4.455866 4.879412 7.253569 7.021091 45 H 6.341216 6.895766 8.601038 6.865403 4.849000 46 H 4.563295 5.029683 6.129386 4.699243 3.712489 47 H 8.288482 8.711120 10.405272 8.628069 6.867641 48 H 7.039473 7.344227 8.494956 7.041029 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159613 6.817214 4.214684 4.792352 22 C 6.646165 7.273231 1.367401 8.000513 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761990 1.475672 9.244406 9.134917 25 C 4.665163 4.190957 7.298577 5.279303 4.852620 26 C 9.114730 9.126648 2.510811 10.480566 10.494041 27 C 8.058039 7.516599 2.481970 9.365533 8.895331 28 C 10.301104 10.112685 3.780918 11.659907 11.493280 29 C 9.374985 8.680464 3.761656 10.664450 10.047840 30 C 10.420036 9.915776 4.270281 11.745832 11.293780 31 C 11.766770 11.134309 5.706053 13.077635 12.501993 32 H 2.754563 3.834603 4.311216 3.979140 4.803564 33 H 4.136552 4.474144 3.595215 5.461187 5.726722 34 H 2.925503 4.168561 4.665037 4.208030 5.167779 35 H 4.584850 3.832169 4.099936 5.608362 4.993954 36 H 3.407930 2.989433 5.353594 4.192830 3.844906 37 H 4.580511 4.618210 4.323663 5.546478 5.574692 38 H 4.000049 2.889829 4.899357 5.051132 4.203158 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387763 4.640392 7.064543 4.038736 5.153876 43 H 7.562227 8.310133 2.211256 8.906088 9.565532 44 H 5.550387 4.731347 8.028785 6.047007 5.284417 45 H 9.255528 9.529865 2.741099 10.621640 10.869816 46 H 7.277484 6.543050 2.667871 8.542957 7.913563 47 H 11.242520 11.148996 4.656682 12.608922 12.527316 48 H 9.698964 8.749936 4.629152 10.934668 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793842 8.835346 0.000000 24 C 7.815535 2.539697 9.776175 0.000000 25 C 2.088440 7.703349 5.338610 7.996108 0.000000 26 C 8.937101 3.036211 11.083956 1.399896 9.193741 27 C 7.882926 3.763277 9.709797 1.399801 7.701695 28 C 9.963250 4.416396 12.180087 2.421225 10.007221 29 C 9.026264 4.946953 10.938711 2.420743 8.650975 30 C 10.005087 5.212049 12.116562 2.794832 9.762576 31 C 11.234768 6.624045 13.387481 4.230629 10.839760 32 H 4.831026 4.224207 4.836036 5.693069 5.969551 33 H 3.243690 3.828585 6.113498 4.583713 3.882214 34 H 2.647356 4.487333 5.156666 5.919513 4.135011 35 H 6.336105 4.873695 5.751247 4.903354 6.507537 36 H 6.022383 5.793519 4.350089 6.404959 6.493070 37 H 6.910321 4.663016 5.961820 5.391759 7.550940 38 H 3.710505 5.645982 5.099922 5.567276 3.194694 39 H 4.616717 7.252120 3.371122 7.379533 4.215820 40 H 4.696471 8.505542 2.160668 9.964101 6.001005 41 H 5.604512 9.412639 2.142998 9.806287 5.337807 42 H 1.080399 6.909012 4.871760 8.183130 3.147900 43 H 7.603202 1.079780 9.804558 2.944170 8.505561 44 H 3.132249 8.544226 5.901767 8.590523 1.080246 45 H 9.154252 2.749581 11.339722 2.161279 9.635659 46 H 7.196619 4.020907 8.792439 2.144872 6.898482 47 H 10.862807 5.081887 13.177281 3.404603 10.968119 48 H 9.295006 5.885249 11.078803 3.404178 8.681459 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140257 8.074905 7.518566 8.387755 33 H 5.724526 4.787529 6.794034 6.022820 6.923406 34 H 6.984816 6.322520 8.189310 7.630385 8.475190 35 H 6.201078 4.735770 7.148512 5.915618 7.027948 36 H 7.666716 6.401547 8.731072 7.638380 8.720939 37 H 6.497574 5.640420 7.608579 6.886892 7.780724 38 H 6.924799 5.149706 7.760960 6.221498 7.457392 39 H 8.772275 6.956583 9.650650 8.027890 9.321811 40 H 11.142443 10.192735 12.370520 11.518851 12.544984 41 H 11.187978 9.439859 12.114736 10.513989 11.810249 42 H 9.236939 8.417096 10.346135 9.618904 10.521090 43 H 2.934370 4.300252 4.263921 5.301923 5.288486 44 H 9.791064 8.146127 10.496834 8.975688 10.125504 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236398 3.322796 0.000000 34 H 9.838756 2.599349 1.779409 0.000000 35 H 8.276771 3.058763 4.259735 4.719459 0.000000 36 H 10.007161 2.497069 4.737582 4.538236 1.776550 37 H 9.099184 2.478858 4.892906 4.857136 1.774753 38 H 8.622244 4.034567 2.556315 3.475372 3.465770 39 H 10.471527 4.284518 4.507676 4.623012 3.500549 40 H 13.903437 4.514608 6.141099 4.682132 6.489099 41 H 12.955058 5.776760 6.575482 6.169364 5.545288 42 H 11.799549 4.751285 3.639660 2.544306 6.733427 43 H 6.629446 5.160916 4.660302 5.261523 5.932038 44 H 11.106884 6.907165 4.771391 5.186528 7.116387 45 H 4.584847 6.835928 5.985213 7.040303 6.638636 46 H 4.601286 5.572663 4.242039 5.788011 3.924548 47 H 2.673355 8.952504 7.710902 9.048736 8.151749 48 H 2.675251 8.047990 6.473157 8.134770 6.157015 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807087 0.000000 39 H 3.112136 4.660652 2.414701 0.000000 40 H 5.009888 6.209470 6.026409 4.947787 0.000000 41 H 4.499229 6.267755 4.753828 2.497872 4.296042 42 H 6.248800 7.041066 4.525602 5.267604 4.288031 43 H 6.833543 5.631237 6.633596 8.310235 9.343364 44 H 7.179930 8.307801 3.719953 4.594415 6.798934 45 H 7.953413 6.666587 7.480521 9.285831 11.195879 46 H 5.599709 5.074323 4.191398 5.927645 9.422307 47 H 9.703219 8.499287 8.807750 10.712406 13.282487 48 H 7.902911 7.329327 6.275568 7.992189 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455581 7.578038 0.000000 44 H 5.572007 4.163240 9.349220 0.000000 45 H 11.632936 9.331756 2.300089 10.314402 0.000000 46 H 8.414611 7.799195 4.763065 7.314067 4.292613 47 H 13.168795 11.199443 4.723369 11.467290 2.457632 48 H 10.448738 9.981515 6.318050 8.882998 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523297295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101555187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3337 2796. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000075 -0.000001629 -0.000001086 2 9 0.000000046 -0.000001208 -0.000000410 3 9 -0.000000066 0.000000884 -0.000000291 4 8 -0.000000025 0.000000766 0.000000286 5 7 0.000000084 -0.000000422 0.000001502 6 7 0.000000027 -0.000000203 -0.000000659 7 7 -0.000000245 0.000000079 0.000001993 8 7 -0.000000084 -0.000000433 0.000002469 9 7 -0.000000102 0.000001103 0.000000403 10 6 -0.000000017 0.000000061 0.000000009 11 6 0.000000018 -0.000000215 -0.000000984 12 6 0.000000058 -0.000000636 0.000000685 13 6 -0.000000019 0.000000274 -0.000000063 14 6 -0.000000034 0.000000610 -0.000001585 15 6 0.000000048 -0.000000672 -0.000000940 16 6 0.000000002 -0.000000348 -0.000000350 17 6 -0.000000034 0.000001163 0.000000076 18 6 0.000000049 -0.000000655 -0.000000701 19 6 0.000000012 -0.000000175 -0.000000397 20 6 -0.000000135 0.000001361 -0.000000037 21 6 0.000000200 -0.000000968 0.000001833 22 6 0.000000121 -0.000001664 -0.000000961 23 6 0.000000005 0.000000692 -0.000000139 24 6 -0.000000002 -0.000000334 -0.000000481 25 6 0.000000098 0.000000440 0.000002685 26 6 0.000000040 -0.000000825 -0.000000639 27 6 -0.000000047 0.000000518 -0.000000070 28 6 0.000000030 -0.000000478 -0.000000388 29 6 -0.000000131 0.000000919 0.000000100 30 6 -0.000000073 0.000000384 0.000000034 31 6 0.000000118 0.000000865 0.000000126 32 1 0.000000082 -0.000000724 -0.000001227 33 1 0.000000024 -0.000000756 0.000000804 34 1 0.000000087 -0.000001305 0.000000394 35 1 -0.000000056 0.000001096 -0.000001385 36 1 -0.000000052 0.000000861 -0.000001668 37 1 -0.000000002 0.000000352 -0.000002277 38 1 -0.000000087 0.000000915 0.000000867 39 1 -0.000000096 0.000001667 0.000000148 40 1 0.000000057 -0.000000695 -0.000000522 41 1 -0.000000120 0.000002043 0.000000069 42 1 0.000000073 -0.000001503 0.000001644 43 1 0.000000140 -0.000002153 -0.000000936 44 1 -0.000000072 0.000000786 0.000003102 45 1 0.000000095 -0.000001502 -0.000000918 46 1 -0.000000057 0.000000906 0.000000008 47 1 0.000000061 -0.000000829 -0.000000520 48 1 -0.000000095 0.000001588 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000042 Search for a local minimum. Step number 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 82 DE= -2.05D-11 DEPred=-1.89D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00156 0.00314 0.00342 0.00441 0.00595 Eigenvalues --- 0.00835 0.01070 0.01264 0.01499 0.01575 Eigenvalues --- 0.01805 0.01857 0.02007 0.02100 0.02109 Eigenvalues --- 0.02152 0.02164 0.02184 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02243 0.02271 0.02275 Eigenvalues --- 0.02281 0.02288 0.02305 0.02354 0.02504 Eigenvalues --- 0.02525 0.02767 0.02925 0.03207 0.03864 Eigenvalues --- 0.04915 0.05128 0.05212 0.05553 0.05632 Eigenvalues --- 0.05701 0.05813 0.06390 0.06412 0.06825 Eigenvalues --- 0.08136 0.08202 0.08316 0.09377 0.12500 Eigenvalues --- 0.14456 0.14702 0.15527 0.15972 0.15991 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16025 0.16111 0.16124 0.16315 0.17123 Eigenvalues --- 0.17764 0.19382 0.20455 0.21943 0.22306 Eigenvalues --- 0.22786 0.23132 0.23370 0.23979 0.24216 Eigenvalues --- 0.24433 0.24717 0.24788 0.24972 0.25147 Eigenvalues --- 0.25254 0.25779 0.25937 0.26899 0.27432 Eigenvalues --- 0.28819 0.29547 0.29755 0.31380 0.31534 Eigenvalues --- 0.32314 0.32689 0.33317 0.34201 0.34519 Eigenvalues --- 0.34563 0.34698 0.34858 0.34928 0.35114 Eigenvalues --- 0.35472 0.35497 0.35507 0.35632 0.35655 Eigenvalues --- 0.35747 0.35798 0.35991 0.36082 0.36331 Eigenvalues --- 0.36885 0.40243 0.40915 0.42118 0.42524 Eigenvalues --- 0.43208 0.43531 0.44963 0.45997 0.46430 Eigenvalues --- 0.46793 0.47054 0.47355 0.47756 0.47902 Eigenvalues --- 0.48133 0.48951 0.50178 0.50491 0.52259 Eigenvalues --- 0.52854 0.53572 0.54848 0.56496 0.61240 Eigenvalues --- 0.63653 0.65222 1.27918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.59779933D-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: 0.58936 0.41064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 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-3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.478899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717602 2.594858 2 9 0 -3.548884 -0.960055 1.777143 3 9 0 -6.994217 -0.946767 -1.385132 4 8 0 -0.814731 0.224334 -1.276505 5 7 0 -2.100898 2.015147 0.698664 6 7 0 1.550644 -1.061466 0.252427 7 7 0 -1.835325 2.723429 -0.423109 8 7 0 -3.641112 3.568935 0.632082 9 7 0 8.615211 1.016008 -1.665444 10 6 0 -1.510279 -0.227865 -0.142810 11 6 0 -0.881166 -1.590432 0.278628 12 6 0 -1.349928 0.812073 0.993766 13 6 0 -2.997593 -0.431976 -0.467435 14 6 0 -0.814172 -2.562914 -0.903304 15 6 0 0.483996 -1.421571 0.894133 16 6 0 -3.942758 -0.784147 0.493861 17 6 0 -3.470352 -0.264277 -1.768850 18 6 0 2.651109 -0.991325 1.079924 19 6 0 -5.287147 -0.962658 0.219547 20 6 0 -4.810681 -0.433996 -2.097303 21 6 0 -3.184562 2.525708 1.303078 22 6 0 2.406352 -1.310046 2.386942 23 6 0 -5.698077 -0.780107 -1.091669 24 6 0 3.944754 -0.575513 0.504433 25 6 0 -2.785575 3.642719 -0.415840 26 6 0 5.143228 -0.716479 1.214010 27 6 0 3.977285 -0.024132 -0.781788 28 6 0 6.345929 -0.306977 0.661213 29 6 0 5.175270 0.386779 -1.344843 30 6 0 6.365641 0.248585 -0.623067 31 6 0 7.609870 0.672952 -1.200410 32 1 0 -1.538170 -2.008881 1.046680 33 1 0 -0.293300 1.071683 1.084135 34 1 0 -1.708871 0.423941 1.946045 35 1 0 -0.148190 -2.172045 -1.673129 36 1 0 -1.807148 -2.710096 -1.334769 37 1 0 -0.434977 -3.531404 -0.568754 38 1 0 -0.996055 1.174851 -1.371521 39 1 0 -2.754129 -0.000351 -2.537219 40 1 0 -5.985245 -1.232235 1.001559 41 1 0 -5.166318 -0.301465 -3.111712 42 1 0 -3.592546 2.113090 2.214427 43 1 0 3.089857 -1.315499 3.222834 44 1 0 -2.856084 4.391356 -1.191405 45 1 0 5.145757 -1.161607 2.203024 46 1 0 3.049091 0.078047 -1.331629 47 1 0 7.270695 -0.420568 1.215372 48 1 0 5.193858 0.815636 -2.340365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066103 3.480173 6.087669 2.960157 0.000000 6 N 2.560480 5.323554 8.701115 3.096113 4.795668 7 N 5.960099 4.620114 6.403905 2.831144 1.352985 8 N 7.148105 4.672411 5.975286 4.776766 2.188824 9 N 9.352007 12.795367 15.734843 9.471105 11.019177 10 C 3.850973 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368030 2.390864 3.829409 12 C 3.657724 2.930789 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855216 14 C 3.924686 4.151217 6.406017 2.812122 5.018028 15 C 1.746906 4.154134 7.832252 3.017842 4.304755 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243277 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239151 9.955441 4.363787 5.636116 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599854 21 C 5.930203 3.536667 5.813607 4.191261 1.341758 22 C 1.716892 5.996598 10.135641 5.113760 5.850000 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610669 11.107177 5.144337 6.580209 25 C 7.092853 5.155322 6.302029 4.038604 2.088036 26 C 4.711249 8.713739 12.414755 6.525724 7.759170 27 C 4.967391 8.004205 11.026746 4.823889 6.579871 28 C 6.084898 9.978934 13.511342 7.437210 8.760282 29 C 6.286415 9.363313 12.242402 5.992594 7.731114 30 C 6.763062 10.272274 13.434858 7.210084 8.749285 31 C 8.194842 11.664061 14.694794 8.436880 9.985338 32 H 2.779297 2.382558 6.067145 3.302696 4.078060 33 H 3.339775 3.899621 7.421167 2.561740 2.075120 34 H 3.325780 2.308598 6.396129 3.350247 2.059509 35 H 4.385403 4.993798 6.960771 2.518773 5.193366 36 H 4.793112 3.972440 5.478827 3.098252 5.152578 37 H 3.834860 4.670277 7.097215 3.840663 5.928395 38 H 5.210811 4.581359 6.362342 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867801 40 H 6.939634 2.571278 2.606877 5.834842 5.072020 41 H 8.342151 5.191410 2.595902 4.751921 5.411327 42 H 5.804314 3.104408 5.821591 4.844612 2.128883 43 H 2.454332 6.803620 11.093145 6.153125 6.663975 44 H 8.041775 6.158722 6.757014 4.640953 3.128744 45 H 4.446546 8.707398 12.660964 7.039559 8.054122 46 H 4.890846 7.367184 10.095601 3.866984 5.864882 47 H 6.788564 10.847577 14.509557 8.485250 9.696724 48 H 7.106889 9.825603 12.351830 6.130626 7.992996 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609351 10.661725 12.728452 0.000000 10 C 3.196928 2.982342 4.422284 10.314609 0.000000 11 C 2.488813 4.473506 5.861852 10.037635 1.558840 12 C 3.531721 2.428256 3.602863 10.315861 1.548867 13 C 4.647679 3.362947 4.198850 11.763889 1.535951 14 C 3.030250 5.405439 6.924491 10.114484 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193471 4.365710 12.868789 2.575219 17 C 5.470966 3.662065 4.526273 12.153627 2.547002 18 C 1.378657 6.015530 7.783867 6.865634 4.403987 19 C 6.838584 5.090710 4.838900 14.168411 3.864707 20 C 6.810389 4.650269 4.984064 13.510869 3.841248 21 C 6.032732 2.199831 1.321740 12.260748 3.532136 22 C 2.313046 6.492853 7.965916 7.770603 4.786518 23 C 7.377649 5.257623 5.110440 14.436947 4.329314 24 C 2.455896 6.719574 8.645120 5.390219 5.504286 25 C 6.432630 1.322165 1.354816 11.766012 4.084403 26 C 3.735012 7.950681 9.791222 4.831918 6.807999 27 C 2.834475 6.439269 8.541026 4.834573 5.528395 28 C 4.871460 8.791589 10.712821 3.509025 7.897639 29 C 4.217416 7.447011 9.579298 3.511681 6.820501 30 C 5.066253 8.568587 10.617684 2.595390 7.904920 31 C 6.467856 9.696409 11.761349 1.159592 9.225351 32 H 3.327041 4.964206 5.975474 10.936028 2.141887 33 H 2.939760 2.716228 4.201008 9.323350 2.162234 34 H 3.962223 3.304016 3.918040 10.953540 2.197181 35 H 2.797711 5.326786 7.104460 9.325284 2.824358 36 H 4.063489 5.509547 6.830677 11.073335 2.769543 37 H 3.273778 6.411328 7.882647 10.187618 3.500153 38 H 3.758190 2.000489 4.091747 9.617070 1.934365 39 H 5.238240 3.568283 4.854998 11.447920 2.707789 40 H 7.574958 5.907521 5.355625 15.011356 4.726909 41 H 7.550669 5.241573 5.596628 13.919697 4.710246 42 H 6.354499 3.227528 2.150735 12.856373 3.920776 43 H 3.355149 7.339159 8.710662 7.736971 5.802737 44 H 7.158015 2.101002 2.148895 11.966967 4.924221 45 H 4.091418 8.409851 10.102225 5.634195 7.118822 46 H 2.460298 5.628586 7.797517 5.654457 4.721729 47 H 5.835838 9.771844 11.632880 3.488634 8.887480 48 H 4.849648 7.531597 9.719711 3.493039 7.131871 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671236 4.389530 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826773 2.529446 3.452182 6.031662 5.404310 22 C 3.915530 4.533649 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524792 24 C 4.936654 5.495317 7.011513 5.345921 3.583926 25 C 5.612034 3.472841 4.080533 6.529466 6.168724 26 C 6.158900 6.674283 8.317521 6.586573 4.723125 27 C 5.213667 5.677238 6.993860 5.423858 4.118812 28 C 7.350138 7.783899 9.412272 7.668377 5.971501 29 C 6.574606 6.944652 8.260502 6.690969 5.503744 30 C 7.530687 7.903270 9.389224 7.715749 6.299608 31 C 8.911125 9.225603 10.690013 9.029041 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742822 1.089183 2.866755 4.223811 3.053048 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771365 3.750353 39 H 3.737024 3.885829 2.128282 3.605530 4.927424 40 H 5.167452 5.066105 3.424095 5.669145 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744825 6.269341 5.554747 43 H 4.951056 5.404350 7.173266 5.815711 3.496370 44 H 6.468624 4.455867 4.879415 7.253571 7.021092 45 H 6.341214 6.895771 8.601039 6.865398 4.848999 46 H 4.563296 5.029675 6.129384 4.699249 3.712490 47 H 8.288481 8.711123 10.405273 8.628066 6.867640 48 H 7.039474 7.344221 8.494955 7.041034 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159619 6.817212 4.214689 4.792359 22 C 6.646166 7.273231 1.367401 8.000513 8.541749 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761990 1.475672 9.244406 9.134917 25 C 4.665165 4.190963 7.298576 5.279306 4.852625 26 C 9.114731 9.126647 2.510811 10.480567 10.494040 27 C 8.058038 7.516599 2.481970 9.365533 8.895331 28 C 10.301105 10.112685 3.780918 11.659907 11.493280 29 C 9.374984 8.680463 3.761655 10.664449 10.047840 30 C 10.420036 9.915776 4.270281 11.745832 11.293780 31 C 11.766771 11.134309 5.706053 13.077635 12.501993 32 H 2.754564 3.834603 4.311216 3.979141 4.803563 33 H 4.136553 4.474145 3.595214 5.461187 5.726722 34 H 2.925503 4.168561 4.665037 4.208030 5.167780 35 H 4.584851 3.832167 4.099936 5.608362 4.993952 36 H 3.407931 2.989432 5.353594 4.192831 3.844905 37 H 4.580513 4.618209 4.323663 5.546479 5.574691 38 H 4.000048 2.889828 4.899358 5.051130 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387769 4.640399 7.064541 4.038743 5.153884 43 H 7.562228 8.310133 2.211256 8.906089 9.565532 44 H 5.550389 4.731352 8.028784 6.047009 5.284423 45 H 9.255529 9.529865 2.741098 10.621641 10.869816 46 H 7.277482 6.543049 2.667871 8.542955 7.913562 47 H 11.242522 11.148996 4.656682 12.608923 12.527316 48 H 9.698963 8.749936 4.629152 10.934667 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866301 0.000000 23 C 4.793849 8.835346 0.000000 24 C 7.815533 2.539697 9.776175 0.000000 25 C 2.088440 7.703349 5.338614 7.996106 0.000000 26 C 8.937102 3.036211 11.083956 1.399896 9.193744 27 C 7.882918 3.763277 9.709797 1.399801 7.701688 28 C 9.963250 4.416396 12.180087 2.421225 10.007223 29 C 9.026256 4.946952 10.938711 2.420743 8.650968 30 C 10.005083 5.212049 12.116562 2.794832 9.762573 31 C 11.234763 6.624045 13.387481 4.230629 10.839757 32 H 4.831029 4.224207 4.836036 5.693069 5.969553 33 H 3.243689 3.828585 6.113498 4.583712 3.882214 34 H 2.647356 4.487334 5.156666 5.919512 4.135012 35 H 6.336107 4.873695 5.751246 4.903355 6.507538 36 H 6.022387 5.793519 4.350089 6.404959 6.493073 37 H 6.910324 4.663016 5.961820 5.391759 7.550942 38 H 3.710507 5.645984 5.099921 5.567277 3.194696 39 H 4.616722 7.252119 3.371122 7.379533 4.215826 40 H 4.696475 8.505542 2.160668 9.964101 6.001007 41 H 5.604519 9.412639 2.142998 9.806286 5.337813 42 H 1.080399 6.909009 4.871768 8.183127 3.147900 43 H 7.603201 1.079780 9.804558 2.944169 8.505561 44 H 3.132249 8.544226 5.901771 8.590522 1.080246 45 H 9.154257 2.749582 11.339722 2.161279 9.635665 46 H 7.196607 4.020906 8.792438 2.144872 6.898470 47 H 10.862810 5.081888 13.177282 3.404603 10.968123 48 H 9.294995 5.885248 11.078803 3.404178 8.681448 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807303 6.140257 8.074904 7.518567 8.387755 33 H 5.724528 4.787523 6.794036 6.022814 6.923404 34 H 6.984818 6.322516 8.189312 7.630381 8.475189 35 H 6.201076 4.735774 7.148511 5.915622 7.027950 36 H 7.666714 6.401551 8.731070 7.638384 8.720940 37 H 6.497569 5.640424 7.608576 6.886896 7.780724 38 H 6.924802 5.149704 7.760963 6.221497 7.457393 39 H 8.772275 6.956583 9.650650 8.027890 9.321811 40 H 11.142444 10.192735 12.370521 11.518851 12.544984 41 H 11.187977 9.439859 12.114736 10.513989 11.810249 42 H 9.236939 8.417088 10.346134 9.618896 10.521086 43 H 2.934371 4.300250 4.263921 5.301921 5.288485 44 H 9.791067 8.146120 10.496837 8.975681 10.125501 45 H 1.084572 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236396 3.322796 0.000000 34 H 9.838755 2.599350 1.779409 0.000000 35 H 8.276772 3.058763 4.259734 4.719459 0.000000 36 H 10.007162 2.497068 4.737582 4.538236 1.776550 37 H 9.099184 2.478858 4.892905 4.857137 1.774753 38 H 8.622246 4.034567 2.556317 3.475373 3.465769 39 H 10.471527 4.284517 4.507676 4.623013 3.500547 40 H 13.903437 4.514609 6.141099 4.682132 6.489100 41 H 12.955058 5.776760 6.575483 6.169365 5.545286 42 H 11.799544 4.751289 3.639659 2.544305 6.733430 43 H 6.629445 5.160916 4.660302 5.261523 5.932038 44 H 11.106881 6.907167 4.771392 5.186528 7.116389 45 H 4.584847 6.835926 5.985219 7.040307 6.638632 46 H 4.601286 5.572664 4.242029 5.788004 3.924557 47 H 2.673355 8.952503 7.710905 9.048739 8.151746 48 H 2.675251 8.047991 6.473149 8.134764 6.157021 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112134 4.660650 2.414700 0.000000 40 H 5.009889 6.209472 6.026408 4.947787 0.000000 41 H 4.499228 6.267753 4.753827 2.497872 4.296042 42 H 6.248805 7.041070 4.525604 5.267611 4.288037 43 H 6.833543 5.631237 6.633597 8.310235 9.343365 44 H 7.179933 8.307803 3.719954 4.594421 6.798935 45 H 7.953408 6.666580 7.480526 9.285830 11.195880 46 H 5.599716 5.074332 4.191393 5.927644 9.422306 47 H 9.703216 8.499281 8.807754 10.712405 13.282488 48 H 7.902917 7.329334 6.275565 7.992189 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055956 0.000000 43 H 10.455580 7.578035 0.000000 44 H 5.572014 4.163240 9.349220 0.000000 45 H 11.632935 9.331759 2.300092 10.314409 0.000000 46 H 8.414611 7.799184 4.763063 7.314055 4.292613 47 H 13.168794 11.199444 4.723369 11.467295 2.457633 48 H 10.448738 9.981504 6.318049 8.882987 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521976056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100234064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2774 2536. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2335 2227. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000108 -0.000001787 -0.000001125 2 9 0.000000091 -0.000001221 -0.000000428 3 9 -0.000000068 0.000000890 -0.000000288 4 8 -0.000000050 0.000000869 0.000000259 5 7 -0.000000014 -0.000000458 0.000001387 6 7 0.000000029 -0.000000224 -0.000000670 7 7 0.000000076 0.000000283 0.000002199 8 7 -0.000000066 -0.000000375 0.000002579 9 7 -0.000000090 0.000001103 0.000000397 10 6 -0.000000042 0.000000070 0.000000024 11 6 0.000000018 -0.000000184 -0.000000940 12 6 0.000000015 -0.000000602 0.000000649 13 6 -0.000000019 0.000000275 -0.000000046 14 6 -0.000000034 0.000000586 -0.000001599 15 6 0.000000026 -0.000000564 -0.000000903 16 6 -0.000000005 -0.000000347 -0.000000371 17 6 -0.000000040 0.000001168 0.000000070 18 6 0.000000067 -0.000000738 -0.000000714 19 6 0.000000032 -0.000000182 -0.000000392 20 6 -0.000000144 0.000001366 -0.000000031 21 6 0.000000191 -0.000001034 0.000001846 22 6 0.000000098 -0.000001542 -0.000000927 23 6 0.000000007 0.000000684 -0.000000149 24 6 -0.000000019 -0.000000344 -0.000000492 25 6 -0.000000060 0.000000169 0.000002502 26 6 0.000000057 -0.000000774 -0.000000620 27 6 -0.000000034 0.000000485 -0.000000103 28 6 0.000000024 -0.000000429 -0.000000356 29 6 -0.000000113 0.000000862 0.000000087 30 6 -0.000000065 0.000000391 0.000000011 31 6 0.000000068 0.000000848 0.000000147 32 1 0.000000057 -0.000000723 -0.000001217 33 1 0.000000011 -0.000000753 0.000000789 34 1 0.000000090 -0.000001313 0.000000393 35 1 -0.000000056 0.000001095 -0.000001379 36 1 -0.000000047 0.000000864 -0.000001667 37 1 -0.000000009 0.000000353 -0.000002270 38 1 -0.000000050 0.000000897 0.000000876 39 1 -0.000000105 0.000001680 0.000000160 40 1 0.000000057 -0.000000704 -0.000000523 41 1 -0.000000125 0.000002056 0.000000067 42 1 0.000000050 -0.000001503 0.000001626 43 1 0.000000140 -0.000002143 -0.000000928 44 1 -0.000000067 0.000000787 0.000003099 45 1 0.000000090 -0.000001453 -0.000000895 46 1 -0.000000043 0.000000860 -0.000000010 47 1 0.000000051 -0.000000783 -0.000000504 48 1 -0.000000087 0.000001538 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000048 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 83 DE= 1.91D-11 DEPred=-6.48D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00181 0.00268 0.00312 0.00559 0.00587 Eigenvalues --- 0.00896 0.01076 0.01272 0.01502 0.01577 Eigenvalues --- 0.01802 0.01856 0.02003 0.02100 0.02110 Eigenvalues --- 0.02153 0.02164 0.02183 0.02204 0.02210 Eigenvalues --- 0.02215 0.02225 0.02242 0.02270 0.02275 Eigenvalues --- 0.02279 0.02288 0.02301 0.02350 0.02515 Eigenvalues --- 0.02525 0.02825 0.02938 0.03213 0.03866 Eigenvalues --- 0.04904 0.05142 0.05233 0.05569 0.05632 Eigenvalues --- 0.05701 0.05818 0.06295 0.06380 0.06900 Eigenvalues --- 0.08125 0.08208 0.08303 0.09375 0.12518 Eigenvalues --- 0.14300 0.14888 0.15567 0.15974 0.15977 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16025 0.16108 0.16118 0.16334 0.17108 Eigenvalues --- 0.17762 0.19413 0.20510 0.21915 0.22260 Eigenvalues --- 0.22784 0.22978 0.23357 0.24005 0.24132 Eigenvalues --- 0.24439 0.24695 0.24795 0.24976 0.25139 Eigenvalues --- 0.25248 0.25781 0.25936 0.26866 0.27426 Eigenvalues --- 0.28796 0.29505 0.29701 0.31325 0.31566 Eigenvalues --- 0.32319 0.32637 0.33300 0.34193 0.34519 Eigenvalues --- 0.34563 0.34697 0.34852 0.34925 0.35130 Eigenvalues --- 0.35473 0.35498 0.35505 0.35623 0.35655 Eigenvalues --- 0.35744 0.35797 0.35991 0.36080 0.36338 Eigenvalues --- 0.36889 0.40272 0.40892 0.42121 0.42534 Eigenvalues --- 0.43150 0.43612 0.44941 0.45954 0.46470 Eigenvalues --- 0.46782 0.47085 0.47337 0.47757 0.47927 Eigenvalues --- 0.48110 0.48939 0.50158 0.50556 0.52201 Eigenvalues --- 0.52865 0.53573 0.54956 0.56522 0.61235 Eigenvalues --- 0.63675 0.65254 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.06158499D-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: 0.50814 0.49186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 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0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 -0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 0.00000 2.10615 A73 2.07540 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0.00001 -0.74460 D7 1.37091 -0.00000 0.00000 0.00000 0.00001 1.37092 D8 3.03571 -0.00000 -0.00000 -0.00000 -0.00001 3.03570 D9 0.01153 -0.00000 -0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 -0.00000 -0.00001 -0.00001 -1.03267 D11 1.05083 -0.00000 -0.00000 -0.00001 -0.00001 1.05083 D12 3.11659 -0.00000 -0.00000 -0.00001 -0.00001 3.11658 D13 1.96419 -0.00000 -0.00000 -0.00001 -0.00001 1.96417 D14 -2.23550 -0.00000 -0.00000 -0.00001 -0.00001 -2.23551 D15 -0.16974 -0.00000 -0.00000 -0.00001 -0.00001 -0.16976 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 -0.00000 0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00000 0.00001 -3.02674 D19 0.11944 0.00000 0.00000 0.00001 0.00001 0.11945 D20 -0.00581 -0.00000 -0.00000 0.00000 -0.00000 -0.00581 D21 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D22 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D23 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 -0.00000 -0.00000 -0.00000 -0.00000 -0.90487 D31 1.26215 -0.00000 -0.00000 -0.00000 -0.00000 1.26215 D32 -2.97464 -0.00000 -0.00000 -0.00000 -0.00000 -2.97465 D33 -2.97529 -0.00000 -0.00000 -0.00000 -0.00000 -2.97529 D34 -0.80827 -0.00000 -0.00000 -0.00000 -0.00000 -0.80828 D35 1.23812 -0.00000 -0.00000 -0.00000 -0.00000 1.23811 D36 1.19094 0.00000 -0.00000 -0.00000 -0.00000 1.19094 D37 -2.92523 -0.00000 -0.00000 -0.00000 -0.00000 -2.92524 D38 -0.87884 -0.00000 -0.00000 -0.00000 -0.00000 -0.87884 D39 1.23647 0.00000 0.00000 -0.00000 -0.00000 1.23647 D40 -0.84735 -0.00000 0.00000 -0.00000 -0.00000 -0.84736 D41 -2.95359 -0.00000 0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000010 0.000004 NO Predicted change in Energy=-8.173431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717590 2.594863 2 9 0 -3.548886 -0.960068 1.777140 3 9 0 -6.994213 -0.946770 -1.385142 4 8 0 -0.814729 0.224341 -1.276497 5 7 0 -2.100905 2.015147 0.698671 6 7 0 1.550646 -1.061464 0.252429 7 7 0 -1.835323 2.723436 -0.423097 8 7 0 -3.641129 3.568926 0.632074 9 7 0 8.615215 1.015991 -1.665455 10 6 0 -1.510279 -0.227862 -0.142805 11 6 0 -0.881164 -1.590428 0.278633 12 6 0 -1.349935 0.812075 0.993774 13 6 0 -2.997592 -0.431975 -0.467434 14 6 0 -0.814170 -2.562910 -0.903299 15 6 0 0.483998 -1.421565 0.894137 16 6 0 -3.942758 -0.784154 0.493858 17 6 0 -3.470349 -0.264269 -1.768848 18 6 0 2.651112 -0.991321 1.079925 19 6 0 -5.287146 -0.962666 0.219541 20 6 0 -4.810677 -0.433989 -2.097305 21 6 0 -3.184580 2.525699 1.303072 22 6 0 2.406355 -1.310036 2.386944 23 6 0 -5.698074 -0.780109 -1.091675 24 6 0 3.944757 -0.575512 0.504432 25 6 0 -2.785580 3.642718 -0.415838 26 6 0 5.143231 -0.716480 1.214007 27 6 0 3.977287 -0.024136 -0.781791 28 6 0 6.345932 -0.306982 0.661208 29 6 0 5.175273 0.386771 -1.344848 30 6 0 6.365644 0.248577 -0.623073 31 6 0 7.609873 0.672940 -1.200419 32 1 0 -1.538167 -2.008878 1.046685 33 1 0 -0.293308 1.071686 1.084148 34 1 0 -1.708880 0.423941 1.946051 35 1 0 -0.148188 -2.172040 -1.673125 36 1 0 -1.807146 -2.710092 -1.334764 37 1 0 -0.434973 -3.531399 -0.568750 38 1 0 -0.996050 1.174858 -1.371510 39 1 0 -2.754126 -0.000336 -2.537215 40 1 0 -5.985245 -1.232250 1.001549 41 1 0 -5.166313 -0.301452 -3.111714 42 1 0 -3.592574 2.113076 2.214415 43 1 0 3.089860 -1.315485 3.222836 44 1 0 -2.856084 4.391358 -1.191401 45 1 0 5.145760 -1.161605 2.203023 46 1 0 3.049093 0.078044 -1.331631 47 1 0 7.270699 -0.420573 1.215366 48 1 0 5.193860 0.815625 -2.340372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605621 4.266513 6.290415 0.000000 5 N 5.066099 3.480180 6.087667 2.960156 0.000000 6 N 2.560480 5.323556 8.701115 3.096111 4.795674 7 N 5.960091 4.620124 6.403912 2.831144 1.352985 8 N 7.148104 4.672416 5.975269 4.776759 2.188824 9 N 9.352007 12.795375 15.734842 9.471106 11.019194 10 C 3.850970 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368031 2.390864 3.829409 12 C 3.657720 2.930792 6.372649 2.405412 1.448594 13 C 5.008644 2.370848 4.132818 2.418723 2.855215 14 C 3.924688 4.151208 6.406014 2.812124 5.018028 15 C 1.746906 4.154134 7.832253 3.017839 4.304757 16 C 5.227047 1.353844 3.587264 3.733066 3.357150 17 C 6.243279 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239155 9.955442 4.363784 5.636122 19 C 6.532831 2.334024 2.342933 4.863088 4.387377 20 C 7.389345 4.108552 2.353285 4.132157 4.599849 21 C 5.930204 3.536670 5.813590 4.191255 1.341758 22 C 1.716892 5.996602 10.135644 5.113756 5.850000 23 C 7.487793 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610674 11.107178 5.144335 6.580219 25 C 7.092848 5.155330 6.302027 4.038600 2.088036 26 C 4.711249 8.713745 12.414756 6.525722 7.759179 27 C 4.967391 8.004210 11.026745 4.823888 6.579883 28 C 6.084898 9.978941 13.511342 7.437209 8.760294 29 C 6.286415 9.363319 12.242400 5.992594 7.731129 30 C 6.763062 10.272281 13.434858 7.210084 8.749299 31 C 8.194842 11.664068 14.694793 8.436881 9.985354 32 H 2.779298 2.382553 6.067149 3.302696 4.078059 33 H 3.339767 3.899623 7.421165 2.561742 2.075120 34 H 3.325780 2.308600 6.396127 3.350247 2.059509 35 H 4.385404 4.993791 6.960767 2.518775 5.193366 36 H 4.793114 3.972429 5.478824 3.098255 5.152576 37 H 3.834864 4.670267 7.097213 3.840664 5.928395 38 H 5.210803 4.581362 6.362346 0.972311 2.492476 39 H 6.448017 4.490700 4.494592 2.324037 3.867794 40 H 6.939638 2.571278 2.606877 5.834842 5.072024 41 H 8.342154 5.191410 2.595902 4.751921 5.411321 42 H 5.804320 3.104405 5.821565 4.844606 2.128883 43 H 2.454332 6.803624 11.093148 6.153119 6.663975 44 H 8.041768 6.158731 6.757015 4.640949 3.128744 45 H 4.446546 8.707403 12.660966 7.039556 8.054129 46 H 4.890846 7.367189 10.095599 3.866985 5.864894 47 H 6.788564 10.847584 14.509557 8.485249 9.696735 48 H 7.106889 9.825610 12.351827 6.130628 7.993012 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609351 10.661733 12.728475 0.000000 10 C 3.196930 2.982344 4.422279 10.314614 0.000000 11 C 2.488813 4.473507 5.861848 10.037635 1.558840 12 C 3.531729 2.428255 3.602863 10.315875 1.548867 13 C 4.647679 3.362953 4.198840 11.763891 1.535951 14 C 3.030248 5.405441 6.924484 10.114480 2.552522 15 C 1.295839 4.929035 6.479996 8.866221 2.545058 16 C 5.505694 4.193480 4.365705 12.868793 2.575219 17 C 5.470966 3.662067 4.526253 12.153625 2.547002 18 C 1.378657 6.015528 7.783875 6.865634 4.403988 19 C 6.838585 5.090719 4.838893 14.168413 3.864707 20 C 6.810389 4.650273 4.984042 13.510866 3.841248 21 C 6.032740 2.199831 1.321740 12.260772 3.532130 22 C 2.313046 6.492846 7.965921 7.770603 4.786518 23 C 7.377649 5.257629 5.110424 14.436947 4.329314 24 C 2.455896 6.719575 8.645133 5.390219 5.504289 25 C 6.432632 1.322165 1.354816 11.766025 4.084400 26 C 3.735012 7.950681 9.791237 4.831918 6.808001 27 C 2.834475 6.439274 8.541040 4.834573 5.528399 28 C 4.871459 8.791591 10.712838 3.509026 7.897642 29 C 4.217417 7.447018 9.579315 3.511681 6.820505 30 C 5.066253 8.568592 10.617703 2.595390 7.904924 31 C 6.467856 9.696417 11.761370 1.159592 9.225355 32 H 3.327041 4.964207 5.975470 10.936027 2.141887 33 H 2.939770 2.716224 4.201010 9.323368 2.162234 34 H 3.962233 3.304016 3.918041 10.953558 2.197181 35 H 2.797709 5.326788 7.104453 9.325279 2.824358 36 H 4.063487 5.509551 6.830667 11.073331 2.769542 37 H 3.273774 6.411330 7.882640 10.187611 3.500153 38 H 3.758187 2.000489 4.091741 9.617071 1.934366 39 H 5.238240 3.568281 4.854976 11.447916 2.707789 40 H 7.574959 5.907531 5.355622 15.011360 4.726909 41 H 7.550669 5.241575 5.596602 13.919691 4.710247 42 H 6.354510 3.227528 2.150735 12.856402 3.920768 43 H 3.355149 7.339150 8.710667 7.736971 5.802735 44 H 7.158015 2.101002 2.148895 11.966976 4.924219 45 H 4.091418 8.409850 10.102239 5.634196 7.118823 46 H 2.460299 5.628592 7.797529 5.654457 4.721733 47 H 5.835838 9.771847 11.632898 3.488634 8.887482 48 H 4.849648 7.531607 9.719729 3.493039 7.131876 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860581 4.490288 17 C 3.557353 3.645100 1.394742 3.617764 4.905883 18 C 3.671236 4.389537 5.883455 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828531 20 C 4.735347 4.804600 2.437983 4.682950 6.160976 21 C 4.826770 2.529446 3.452171 6.031655 5.404313 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073163 5.078431 2.793470 5.202536 6.524794 24 C 4.936654 5.495327 7.011515 5.345918 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168723 26 C 6.158900 6.674293 8.317523 6.586571 4.723125 27 C 5.213667 5.677251 6.993861 5.423855 4.118812 28 C 7.350138 7.783910 9.412274 7.668374 5.971501 29 C 6.574606 6.944665 8.260504 6.690965 5.503744 30 C 7.530687 7.903283 9.389226 7.715745 6.299608 31 C 8.911125 9.225617 10.690015 9.029037 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618513 34 H 2.742823 1.089183 2.866753 4.223811 3.053053 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418969 2.721293 3.771368 3.750349 39 H 3.737028 3.885826 2.128282 3.605536 4.927425 40 H 5.167450 5.066106 3.424095 5.669138 6.472904 41 H 5.614126 5.714868 3.422368 5.378888 7.016232 42 H 4.981459 2.865658 3.744809 6.269331 5.554751 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468622 4.455866 4.879415 7.253569 7.021089 45 H 6.341213 6.895778 8.601040 6.865396 4.848999 46 H 4.563297 5.029688 6.129385 4.699246 3.712491 47 H 8.288480 8.711134 10.405275 8.628062 6.867640 48 H 7.039475 7.344236 8.494957 7.041030 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790905 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490671 4.159601 6.817223 4.214679 4.792338 22 C 6.646169 7.273231 1.367401 8.000516 8.541751 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890281 7.761989 1.475672 9.244409 9.134916 25 C 4.665169 4.190954 7.298577 5.279309 4.852617 26 C 9.114734 9.126647 2.510811 10.480569 10.494040 27 C 8.058041 7.516597 2.481970 9.365534 8.895329 28 C 10.301109 10.112684 3.780918 11.659910 11.493279 29 C 9.374988 8.680462 3.761655 10.664451 10.047837 30 C 10.420039 9.915774 4.270281 11.745835 11.293778 31 C 11.766775 11.134308 5.706053 13.077638 12.501990 32 H 2.754564 3.834608 4.311216 3.979142 4.803569 33 H 4.136553 4.474143 3.595222 5.461187 5.726721 34 H 2.925502 4.168558 4.665048 4.208029 5.167776 35 H 4.584845 3.832167 4.099934 5.608356 4.993951 36 H 3.407922 2.989436 5.353593 4.192822 3.844907 37 H 4.580507 4.618212 4.323661 5.546474 5.574694 38 H 4.000051 2.889830 4.899352 5.051134 4.203159 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387755 4.640376 7.064556 4.038724 5.153857 43 H 7.562231 8.310133 2.211256 8.906093 9.565533 44 H 5.550395 4.731345 8.028783 6.047016 5.284418 45 H 9.255532 9.529865 2.741098 10.621644 10.869816 46 H 7.277485 6.543047 2.667870 8.542957 7.913560 47 H 11.242526 11.148995 4.656682 12.608926 12.527315 48 H 9.698966 8.749933 4.629152 10.934668 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793832 8.835348 0.000000 24 C 7.815548 2.539696 9.776176 0.000000 25 C 2.088440 7.703346 5.338612 7.996111 0.000000 26 C 8.937119 3.036211 11.083957 1.399896 9.193750 27 C 7.882935 3.763276 9.709796 1.399801 7.701695 28 C 9.963270 4.416396 12.180088 2.421225 10.007231 29 C 9.026275 4.946952 10.938710 2.420743 8.650978 30 C 10.005104 5.212049 12.116562 2.794832 9.762584 31 C 11.234786 6.624045 13.387481 4.230630 10.839769 32 H 4.831025 4.224208 4.836040 5.693069 5.969552 33 H 3.243692 3.828584 6.113497 4.583724 3.882214 34 H 2.647357 4.487340 5.156663 5.919526 4.135012 35 H 6.336101 4.873695 5.751242 4.903352 6.507535 36 H 6.022376 5.793519 4.350086 6.404956 6.493070 37 H 6.910318 4.663017 5.961819 5.391755 7.550940 38 H 3.710501 5.645975 5.099924 5.567273 3.194692 39 H 4.616703 7.252118 3.371122 7.379531 4.215812 40 H 4.696469 8.505547 2.160668 9.964105 6.001013 41 H 5.604497 9.412639 2.142998 9.806284 5.337801 42 H 1.080399 6.909023 4.871743 8.183147 3.147900 43 H 7.603209 1.079780 9.804561 2.944169 8.505558 44 H 3.132249 8.544221 5.901773 8.590523 1.080246 45 H 9.154272 2.749582 11.339723 2.161279 9.635668 46 H 7.196622 4.020906 8.792437 2.144872 6.898477 47 H 10.862830 5.081888 13.177283 3.404603 10.968131 48 H 9.295015 5.885247 11.078801 3.404178 8.681460 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807303 6.140258 8.074904 7.518567 8.387755 33 H 5.724539 4.787539 6.794050 6.022832 6.923421 34 H 6.984832 6.322531 8.189327 7.630397 8.475205 35 H 6.201073 4.735770 7.148507 5.915617 7.027945 36 H 7.666712 6.401548 8.731067 7.638380 8.720936 37 H 6.497565 5.640419 7.608570 6.886890 7.780718 38 H 6.924798 5.149703 7.760960 6.221497 7.457392 39 H 8.772273 6.956579 9.650647 8.027886 9.321808 40 H 11.142448 10.192738 12.370525 11.518853 12.544988 41 H 11.187976 9.439855 12.114733 10.513984 11.810245 42 H 9.236963 8.417109 10.346160 9.618920 10.521112 43 H 2.934371 4.300250 4.263921 5.301921 5.288485 44 H 9.791069 8.146124 10.496840 8.975687 10.125508 45 H 1.084572 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236414 3.322793 0.000000 34 H 9.838772 2.599348 1.779409 0.000000 35 H 8.276767 3.058763 4.259739 4.719461 0.000000 36 H 10.007158 2.497068 4.737583 4.538234 1.776550 37 H 9.099177 2.478858 4.892907 4.857137 1.774753 38 H 8.622246 4.034567 2.556315 3.475372 3.465771 39 H 10.471523 4.284522 4.507674 4.623010 3.500551 40 H 13.903441 4.514609 6.141099 4.682131 6.489092 41 H 12.955054 5.776766 6.575481 6.169361 5.545287 42 H 11.799572 4.751282 3.639664 2.544307 6.733422 43 H 6.629445 5.160917 4.660300 5.261529 5.932038 44 H 11.106889 6.907167 4.771390 5.186528 7.116386 45 H 4.584847 6.835926 5.985226 7.040319 6.638629 46 H 4.601286 5.572665 4.242046 5.788018 3.924552 47 H 2.673355 8.952502 7.710918 9.048754 8.151743 48 H 2.675252 8.047991 6.473169 8.134781 6.157016 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112143 4.660657 2.414701 0.000000 40 H 5.009879 6.209464 6.026412 4.947787 0.000000 41 H 4.499233 6.267758 4.753829 2.497872 4.296042 42 H 6.248790 7.041061 4.525598 5.267589 4.288022 43 H 6.833544 5.631239 6.633588 8.310233 9.343371 44 H 7.179932 8.307801 3.719951 4.594408 6.798945 45 H 7.953406 6.666576 7.480520 9.285828 11.195884 46 H 5.599712 5.074326 4.191394 5.927641 9.422308 47 H 9.703213 8.499276 8.807751 10.712403 13.282492 48 H 7.902912 7.329327 6.275567 7.992185 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055927 0.000000 43 H 10.455581 7.578051 0.000000 44 H 5.572004 4.163240 9.349213 0.000000 45 H 11.632934 9.331782 2.300093 10.314409 0.000000 46 H 8.414607 7.799201 4.763062 7.314059 4.292613 47 H 13.168792 11.199472 4.723370 11.467299 2.457633 48 H 10.448733 9.981527 6.318048 8.882995 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521997493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100255297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000138 -0.000001768 -0.000001074 2 9 0.000000065 -0.000001186 -0.000000378 3 9 -0.000000030 0.000000891 -0.000000269 4 8 -0.000000002 0.000000812 0.000000308 5 7 -0.000000003 -0.000000532 0.000001410 6 7 0.000000001 -0.000000172 -0.000000694 7 7 -0.000000111 0.000000208 0.000001691 8 7 0.000000219 -0.000000435 0.000002665 9 7 -0.000000136 0.000001115 0.000000429 10 6 0.000000022 0.000000056 -0.000000118 11 6 0.000000005 -0.000000182 -0.000001026 12 6 0.000000091 -0.000000802 0.000000675 13 6 -0.000000006 0.000000346 -0.000000084 14 6 -0.000000027 0.000000611 -0.000001594 15 6 0.000000071 -0.000000575 -0.000000921 16 6 0.000000050 -0.000000337 -0.000000256 17 6 -0.000000068 0.000001134 0.000000019 18 6 0.000000033 -0.000000726 -0.000000701 19 6 -0.000000040 -0.000000153 -0.000000361 20 6 -0.000000047 0.000001345 -0.000000031 21 6 -0.000000071 -0.000000662 0.000001971 22 6 0.000000090 -0.000001615 -0.000000906 23 6 -0.000000091 0.000000702 -0.000000256 24 6 0.000000064 -0.000000354 -0.000000470 25 6 -0.000000102 0.000000208 0.000002699 26 6 0.000000000 -0.000000823 -0.000000661 27 6 -0.000000037 0.000000505 -0.000000058 28 6 -0.000000005 -0.000000466 -0.000000390 29 6 -0.000000075 0.000000922 0.000000108 30 6 -0.000000087 0.000000408 0.000000006 31 6 0.000000123 0.000000848 0.000000121 32 1 0.000000049 -0.000000744 -0.000001191 33 1 0.000000084 -0.000000720 0.000000796 34 1 0.000000050 -0.000001322 0.000000442 35 1 -0.000000064 0.000001098 -0.000001367 36 1 -0.000000050 0.000000860 -0.000001665 37 1 -0.000000002 0.000000360 -0.000002273 38 1 -0.000000104 0.000000895 0.000000894 39 1 -0.000000124 0.000001627 0.000000163 40 1 0.000000042 -0.000000680 -0.000000503 41 1 -0.000000115 0.000002022 0.000000087 42 1 0.000000121 -0.000001490 0.000001633 43 1 0.000000122 -0.000002153 -0.000000938 44 1 -0.000000058 0.000000739 0.000003117 45 1 0.000000102 -0.000001482 -0.000000921 46 1 -0.000000074 0.000000892 -0.000000012 47 1 0.000000075 -0.000000811 -0.000000512 48 1 -0.000000087 0.000001583 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000000861 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 0.000000078 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 84 DE= 2.00D-11 DEPred=-8.17D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00156 0.00313 0.00364 0.00431 0.00648 Eigenvalues --- 0.00836 0.01076 0.01273 0.01499 0.01574 Eigenvalues --- 0.01814 0.01877 0.02026 0.02100 0.02109 Eigenvalues --- 0.02152 0.02164 0.02184 0.02204 0.02211 Eigenvalues --- 0.02215 0.02225 0.02244 0.02271 0.02275 Eigenvalues --- 0.02280 0.02288 0.02317 0.02375 0.02503 Eigenvalues --- 0.02529 0.02779 0.02930 0.03188 0.03863 Eigenvalues --- 0.04932 0.05120 0.05246 0.05551 0.05632 Eigenvalues --- 0.05701 0.05818 0.06323 0.06389 0.06852 Eigenvalues --- 0.08130 0.08205 0.08323 0.09363 0.12472 Eigenvalues --- 0.14497 0.14756 0.15534 0.15975 0.15993 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16013 Eigenvalues --- 0.16025 0.16118 0.16122 0.16319 0.17141 Eigenvalues --- 0.17889 0.19396 0.20441 0.21944 0.22284 Eigenvalues --- 0.22788 0.23084 0.23354 0.24015 0.24175 Eigenvalues --- 0.24434 0.24748 0.24787 0.24974 0.25139 Eigenvalues --- 0.25394 0.25795 0.25956 0.26911 0.27423 Eigenvalues --- 0.28876 0.29472 0.29715 0.31374 0.31538 Eigenvalues --- 0.32281 0.32781 0.33323 0.34207 0.34518 Eigenvalues --- 0.34562 0.34700 0.34855 0.34925 0.35110 Eigenvalues --- 0.35478 0.35500 0.35510 0.35628 0.35656 Eigenvalues --- 0.35744 0.35787 0.35994 0.36083 0.36327 Eigenvalues --- 0.36894 0.40283 0.40922 0.42134 0.42549 Eigenvalues --- 0.43171 0.43591 0.45008 0.45964 0.46399 Eigenvalues --- 0.46794 0.46976 0.47362 0.47747 0.47899 Eigenvalues --- 0.48165 0.48937 0.50148 0.50497 0.52238 Eigenvalues --- 0.52841 0.53568 0.54779 0.56455 0.61199 Eigenvalues --- 0.63653 0.65123 1.27990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.54521995D-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: 0.49227 0.50773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.361234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717610 2.594854 2 9 0 -3.548881 -0.960048 1.777144 3 9 0 -6.994220 -0.946761 -1.385125 4 8 0 -0.814732 0.224333 -1.276510 5 7 0 -2.100895 2.015145 0.698664 6 7 0 1.550644 -1.061468 0.252425 7 7 0 -1.835330 2.723426 -0.423113 8 7 0 -3.641109 3.568934 0.632090 9 7 0 8.615211 1.016013 -1.665436 10 6 0 -1.510278 -0.227865 -0.142814 11 6 0 -0.881166 -1.590434 0.278623 12 6 0 -1.349923 0.812073 0.993762 13 6 0 -2.997593 -0.431974 -0.467435 14 6 0 -0.814172 -2.562914 -0.903310 15 6 0 0.483996 -1.421574 0.894129 16 6 0 -3.942757 -0.784142 0.493863 17 6 0 -3.470354 -0.264278 -1.768850 18 6 0 2.651108 -0.991328 1.079922 19 6 0 -5.287147 -0.962651 0.219551 20 6 0 -4.810684 -0.433995 -2.097301 21 6 0 -3.184554 2.525708 1.303085 22 6 0 2.406350 -1.310052 2.386940 23 6 0 -5.698079 -0.780103 -1.091664 24 6 0 3.944754 -0.575514 0.504434 25 6 0 -2.785582 3.642714 -0.415840 26 6 0 5.143225 -0.716470 1.214016 27 6 0 3.977286 -0.024142 -0.781791 28 6 0 6.345927 -0.306966 0.661220 29 6 0 5.175272 0.386771 -1.344844 30 6 0 6.365641 0.248587 -0.623063 31 6 0 7.609870 0.672956 -1.200404 32 1 0 -1.538171 -2.008882 1.046674 33 1 0 -0.293295 1.071682 1.084127 34 1 0 -1.708862 0.423940 1.946042 35 1 0 -0.148188 -2.172045 -1.673134 36 1 0 -1.807148 -2.710094 -1.334777 37 1 0 -0.434978 -3.531405 -0.568761 38 1 0 -0.996060 1.174849 -1.371528 39 1 0 -2.754132 -0.000354 -2.537221 40 1 0 -5.985244 -1.232226 1.001564 41 1 0 -5.166322 -0.301466 -3.111710 42 1 0 -3.592531 2.113092 2.214438 43 1 0 3.089854 -1.315506 3.222833 44 1 0 -2.856097 4.391350 -1.191406 45 1 0 5.145753 -1.161591 2.203034 46 1 0 3.049094 0.078030 -1.331636 47 1 0 7.270692 -0.420549 1.215383 48 1 0 5.193861 0.815621 -2.340369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442543 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605629 4.266513 6.290415 0.000000 5 N 5.066103 3.480167 6.087667 2.960158 0.000000 6 N 2.560480 5.323552 8.701116 3.096115 4.795666 7 N 5.960103 4.620105 6.403895 2.831143 1.352985 8 N 7.148103 4.672401 5.975283 4.776768 2.188824 9 N 9.352007 12.795363 15.734846 9.471106 11.019172 10 C 3.850973 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368029 2.390864 3.829409 12 C 3.657724 2.930787 6.372651 2.405411 1.448594 13 C 5.008642 2.370848 4.132818 2.418723 2.855214 14 C 3.924685 4.151223 6.406020 2.812121 5.018028 15 C 1.746906 4.154132 7.832251 3.017844 4.304754 16 C 5.227043 1.353844 3.587264 3.733066 3.357143 17 C 6.243276 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239148 9.955441 4.363789 5.636114 19 C 6.532825 2.334024 2.342933 4.863088 4.387371 20 C 7.389340 4.108552 2.353285 4.132157 4.599855 21 C 5.930200 3.536660 5.813610 4.191264 1.341758 22 C 1.716892 5.996593 10.135638 5.113763 5.849998 23 C 7.487787 3.589080 1.339356 4.989001 4.894734 24 C 3.983821 7.610665 11.107178 5.144339 6.580206 25 C 7.092855 5.155310 6.302018 4.038605 2.088036 26 C 4.711249 8.713733 12.414755 6.525725 7.759161 27 C 4.967392 8.004203 11.026749 4.823892 6.579873 28 C 6.084898 9.978928 13.511342 7.437211 8.760274 29 C 6.286415 9.363310 12.242404 5.992596 7.731115 30 C 6.763062 10.272270 13.434860 7.210086 8.749281 31 C 8.194842 11.664057 14.694796 8.436882 9.985333 32 H 2.779297 2.382560 6.067142 3.302696 4.078059 33 H 3.339780 3.899620 7.421166 2.561738 2.075120 34 H 3.325776 2.308597 6.396132 3.350247 2.059509 35 H 4.385402 4.993803 6.960777 2.518773 5.193366 36 H 4.793112 3.972449 5.478831 3.098249 5.152578 37 H 3.834859 4.670282 7.097217 3.840662 5.928395 38 H 5.210817 4.581356 6.362338 0.972311 2.492479 39 H 6.448017 4.490700 4.494592 2.324037 3.867805 40 H 6.939631 2.571278 2.606877 5.834842 5.072015 41 H 8.342149 5.191410 2.595903 4.751922 5.411329 42 H 5.804307 3.104404 5.821602 4.844616 2.128883 43 H 2.454331 6.803614 11.093141 6.153128 6.663973 44 H 8.041779 6.158709 6.756997 4.640952 3.128744 45 H 4.446545 8.707391 12.660963 7.039559 8.054110 46 H 4.890847 7.367184 10.095604 3.866988 5.864889 47 H 6.788564 10.847570 14.509557 8.485251 9.696713 48 H 7.106889 9.825602 12.351834 6.130629 7.993000 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661728 12.728449 0.000000 10 C 3.196928 2.982339 4.422285 10.314608 0.000000 11 C 2.488813 4.473505 5.861851 10.037635 1.558840 12 C 3.531717 2.428256 3.602863 10.315854 1.548867 13 C 4.647679 3.362940 4.198849 11.763889 1.535951 14 C 3.030250 5.405437 6.924492 10.114486 2.552523 15 C 1.295839 4.929039 6.479994 8.866221 2.545058 16 C 5.505692 4.193461 4.365703 12.868787 2.575219 17 C 5.470967 3.662060 4.526276 12.153630 2.547002 18 C 1.378657 6.015534 7.783865 6.865634 4.403986 19 C 6.838583 5.090699 4.838893 14.168410 3.864707 20 C 6.810390 4.650262 4.984066 13.510873 3.841248 21 C 6.032728 2.199831 1.321740 12.260740 3.532137 22 C 2.313046 6.492857 7.965913 7.770604 4.786518 23 C 7.377650 5.257613 5.110437 14.436949 4.329314 24 C 2.455896 6.719577 8.645118 5.390220 5.504286 25 C 6.432632 1.322165 1.354816 11.766016 4.084401 26 C 3.735013 7.950680 9.791213 4.831918 6.807997 27 C 2.834474 6.439277 8.541031 4.834573 5.528395 28 C 4.871460 8.791588 10.712812 3.509025 7.897637 29 C 4.217416 7.447019 9.579301 3.511681 6.820501 30 C 5.066253 8.568590 10.617681 2.595390 7.904919 31 C 6.467856 9.696413 11.761346 1.159592 9.225349 32 H 3.327041 4.964203 5.975471 10.936028 2.141887 33 H 2.939756 2.716230 4.201008 9.323340 2.162234 34 H 3.962216 3.304016 3.918040 10.953529 2.197182 35 H 2.797711 5.326785 7.104463 9.325285 2.824359 36 H 4.063489 5.509543 6.830678 11.073336 2.769543 37 H 3.273779 6.411326 7.882647 10.187621 3.500153 38 H 3.758195 2.000489 4.091749 9.617075 1.934365 39 H 5.238242 3.568281 4.855006 11.447925 2.707789 40 H 7.574957 5.907510 5.355615 15.011355 4.726909 41 H 7.550671 5.241568 5.596633 13.919703 4.710246 42 H 6.354493 3.227528 2.150735 12.856360 3.920778 43 H 3.355149 7.339164 8.710658 7.736972 5.802736 44 H 7.158018 2.101002 2.148895 11.966976 4.924218 45 H 4.091420 8.409847 10.102212 5.634195 7.118820 46 H 2.460296 5.628600 7.797529 5.654457 4.721731 47 H 5.835839 9.771841 11.632867 3.488634 8.887477 48 H 4.849647 7.531609 9.719720 3.493040 7.131872 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860592 4.490286 17 C 3.557349 3.645104 1.394742 3.617761 4.905882 18 C 3.671236 4.389526 5.883453 4.290835 2.217207 19 C 4.450872 4.387570 2.448597 4.881513 5.828529 20 C 4.735343 4.804604 2.437983 4.682950 6.160974 21 C 4.826773 2.529446 3.452185 6.031664 5.404307 22 C 3.915530 4.533646 6.174227 4.771496 2.436466 23 C 5.073162 5.078433 2.793470 5.202542 6.524792 24 C 4.936654 5.495311 7.011513 5.345922 3.583926 25 C 5.612033 3.472841 4.080526 6.529465 6.168725 26 C 6.158901 6.674274 8.317520 6.586577 4.723126 27 C 5.213666 5.677236 6.993861 5.423855 4.118811 28 C 7.350139 7.783890 9.412271 7.668381 5.971502 29 C 6.574605 6.944648 8.260503 6.690966 5.503743 30 C 7.530687 7.903263 9.389224 7.715749 6.299608 31 C 8.911125 9.225596 10.690013 9.029042 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175106 2.618512 34 H 2.742822 1.089183 2.866757 4.223811 3.053043 35 H 2.164460 4.178691 3.549742 1.090386 2.748400 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222264 2.418972 2.721287 3.771364 3.750358 39 H 3.737022 3.885832 2.128282 3.605527 4.927424 40 H 5.167453 5.066105 3.424095 5.669151 6.472902 41 H 5.614121 5.714873 3.422368 5.378884 7.016230 42 H 4.981464 2.865657 3.744831 6.269344 5.554742 43 H 4.951056 5.404347 7.173264 5.815711 3.496370 44 H 6.468622 4.455866 4.879406 7.253568 7.021094 45 H 6.341216 6.895760 8.601037 6.865405 4.849000 46 H 4.563294 5.029677 6.129386 4.699242 3.712489 47 H 8.288482 8.711112 10.405272 8.628071 6.867641 48 H 7.039473 7.344220 8.494957 7.041030 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490676 4.159625 6.817206 4.214687 4.792365 22 C 6.646163 7.273231 1.367401 8.000510 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761992 1.475672 9.244405 9.134919 25 C 4.665154 4.190959 7.298579 5.279293 4.852619 26 C 9.114728 9.126648 2.510811 10.480564 10.494042 27 C 8.058038 7.516602 2.481970 9.365533 8.895334 28 C 10.301102 10.112687 3.780918 11.659905 11.493282 29 C 9.374984 8.680466 3.761656 10.664449 10.047844 30 C 10.420034 9.915778 4.270281 11.745831 11.293783 31 C 11.766769 11.134312 5.706054 13.077635 12.501996 32 H 2.754564 3.834599 4.311216 3.979139 4.803559 33 H 4.136552 4.474145 3.595211 5.461187 5.726722 34 H 2.925504 4.168564 4.665028 4.208032 5.167783 35 H 4.584856 3.832170 4.099936 5.608368 4.993956 36 H 3.407938 2.989430 5.353595 4.192838 3.844905 37 H 4.580517 4.618207 4.323664 5.546483 5.574691 38 H 4.000044 2.889824 4.899364 5.051126 4.203152 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387773 4.640410 7.064531 4.038749 5.153896 43 H 7.562224 8.310133 2.211256 8.906085 9.565531 44 H 5.550376 4.731344 8.028790 6.046993 5.284412 45 H 9.255525 9.529866 2.741099 10.621637 10.869816 46 H 7.277484 6.543053 2.667870 8.542957 7.913566 47 H 11.242518 11.148997 4.656682 12.608920 12.527318 48 H 9.698964 8.749940 4.629152 10.934668 10.085214 21 22 23 24 25 21 C 0.000000 22 C 6.866295 0.000000 23 C 4.793852 8.835344 0.000000 24 C 7.815526 2.539697 9.776175 0.000000 25 C 2.088440 7.703351 5.338603 7.996109 0.000000 26 C 8.937089 3.036210 11.083956 1.399896 9.193742 27 C 7.882918 3.763277 9.709798 1.399801 7.701697 28 C 9.963237 4.416395 12.180087 2.421225 10.007221 29 C 9.026255 4.946953 10.938713 2.420743 8.650977 30 C 10.005076 5.212049 12.116564 2.794832 9.762577 31 C 11.234756 6.624045 13.387483 4.230630 10.839761 32 H 4.831028 4.224207 4.836033 5.693069 5.969549 33 H 3.243688 3.828585 6.113498 4.583705 3.882216 34 H 2.647355 4.487325 5.156669 5.919503 4.135011 35 H 6.336109 4.873694 5.751252 4.903355 6.507538 36 H 6.022390 5.793519 4.350093 6.404959 6.493069 37 H 6.910325 4.663016 5.961822 5.391761 7.550940 38 H 3.710509 5.645990 5.099916 5.567283 3.194696 39 H 4.616731 7.252120 3.371122 7.379536 4.215827 40 H 4.696472 8.505538 2.160668 9.964099 6.000993 41 H 5.604528 9.412638 2.142998 9.806289 5.337809 42 H 1.080399 6.908998 4.871778 8.183116 3.147900 43 H 7.603194 1.079780 9.804555 2.944169 8.505564 44 H 3.132249 8.544231 5.901756 8.590528 1.080246 45 H 9.154239 2.749580 11.339720 2.161279 9.635658 46 H 7.196614 4.020907 8.792441 2.144872 6.898485 47 H 10.862793 5.081887 13.177281 3.404603 10.968118 48 H 9.294999 5.885249 11.078806 3.404178 8.681462 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140256 8.074905 7.518566 8.387755 33 H 5.724518 4.787520 6.794025 6.022809 6.923396 34 H 6.984804 6.322510 8.189298 7.630374 8.475178 35 H 6.201079 4.735770 7.148514 5.915618 7.027949 36 H 7.666718 6.401547 8.731074 7.638381 8.720941 37 H 6.497576 5.640421 7.608582 6.886894 7.780726 38 H 6.924806 5.149713 7.760967 6.221504 7.457399 39 H 8.772277 6.956587 9.650653 8.027894 9.321815 40 H 11.142440 10.192735 12.370518 11.518850 12.544983 41 H 11.187980 9.439863 12.114739 10.513993 11.810254 42 H 9.236921 8.417084 10.346116 9.618891 10.521073 43 H 2.934369 4.300252 4.263921 5.301923 5.288486 44 H 9.791069 8.146133 10.496839 8.975694 10.125510 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236387 3.322799 0.000000 34 H 9.838744 2.599351 1.779409 0.000000 35 H 8.276773 3.058763 4.259731 4.719458 0.000000 36 H 10.007163 2.497069 4.737581 4.538238 1.776550 37 H 9.099187 2.478858 4.892905 4.857136 1.774753 38 H 8.622250 4.034567 2.556318 3.475374 3.465769 39 H 10.471531 4.284513 4.507676 4.623015 3.500547 40 H 13.903435 4.514609 6.141099 4.682134 6.489106 41 H 12.955064 5.776755 6.575483 6.169368 5.545289 42 H 11.799531 4.751289 3.639657 2.544304 6.733433 43 H 6.629446 5.160916 4.660303 5.261515 5.932037 44 H 11.106890 6.907163 4.771394 5.186527 7.116388 45 H 4.584847 6.835929 5.985207 7.040291 6.638637 46 H 4.601286 5.572662 4.242030 5.788003 3.924547 47 H 2.673355 8.952504 7.710893 9.048724 8.151751 48 H 2.675252 8.047990 6.473146 8.134760 6.157015 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807086 0.000000 39 H 3.112128 4.660647 2.414698 0.000000 40 H 5.009898 6.209477 6.026404 4.947787 0.000000 41 H 4.499226 6.267751 4.753823 2.497872 4.296041 42 H 6.248812 7.041072 4.525607 5.267622 4.288041 43 H 6.833543 5.631237 6.633604 8.310236 9.343360 44 H 7.179927 8.307800 3.719954 4.594419 6.798918 45 H 7.953414 6.666590 7.480529 9.285832 11.195875 46 H 5.599708 5.074323 4.191405 5.927649 9.422307 47 H 9.703221 8.499290 8.807757 10.712408 13.282484 48 H 7.902911 7.329328 6.275573 7.992194 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055970 0.000000 43 H 10.455580 7.578022 0.000000 44 H 5.572004 4.163240 9.349226 0.000000 45 H 11.632937 9.331736 2.300088 10.314406 0.000000 46 H 8.414615 7.799187 4.763065 7.314074 4.292613 47 H 13.168797 11.199422 4.723368 11.467295 2.457633 48 H 10.448744 9.981503 6.318051 8.883005 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524607296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102865220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2394 746. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000113 -0.000001642 -0.000001074 2 9 0.000000069 -0.000001244 -0.000000431 3 9 -0.000000170 0.000000866 -0.000000329 4 8 -0.000000091 0.000000824 0.000000231 5 7 -0.000000104 -0.000000373 0.000001509 6 7 -0.000000080 -0.000000258 -0.000000712 7 7 -0.000000050 0.000000328 0.000002265 8 7 -0.000000236 -0.000000512 0.000002481 9 7 -0.000000099 0.000001064 0.000000364 10 6 -0.000000060 0.000000115 0.000000008 11 6 0.000000083 -0.000000253 -0.000000950 12 6 0.000000017 -0.000000618 0.000000631 13 6 -0.000000098 0.000000220 -0.000000057 14 6 -0.000000055 0.000000636 -0.000001574 15 6 0.000000054 -0.000000603 -0.000000976 16 6 0.000000186 -0.000000316 -0.000000423 17 6 -0.000000020 0.000001192 0.000000110 18 6 0.000000130 -0.000000720 -0.000000655 19 6 -0.000000072 -0.000000225 -0.000000396 20 6 -0.000000072 0.000001398 -0.000000074 21 6 0.000000262 -0.000001210 0.000001846 22 6 0.000000056 -0.000001588 -0.000000897 23 6 0.000000084 0.000000682 -0.000000099 24 6 0.000000045 -0.000000334 -0.000000478 25 6 0.000000245 0.000000394 0.000002458 26 6 0.000000037 -0.000000827 -0.000000650 27 6 -0.000000023 0.000000557 -0.000000063 28 6 0.000000040 -0.000000442 -0.000000560 29 6 0.000000031 0.000000936 0.000000155 30 6 -0.000000015 0.000000379 -0.000000006 31 6 -0.000000092 0.000000834 0.000000266 32 1 0.000000063 -0.000000740 -0.000001201 33 1 0.000000021 -0.000000743 0.000000804 34 1 0.000000085 -0.000001315 0.000000401 35 1 -0.000000074 0.000001078 -0.000001374 36 1 -0.000000051 0.000000867 -0.000001666 37 1 -0.000000006 0.000000355 -0.000002280 38 1 0.000000008 0.000000883 0.000000897 39 1 -0.000000126 0.000001703 0.000000188 40 1 0.000000066 -0.000000730 -0.000000501 41 1 -0.000000135 0.000002065 0.000000079 42 1 0.000000025 -0.000001516 0.000001576 43 1 0.000000131 -0.000002150 -0.000000933 44 1 -0.000000080 0.000000837 0.000003110 45 1 0.000000107 -0.000001510 -0.000000926 46 1 -0.000000079 0.000000934 -0.000000002 47 1 0.000000043 -0.000000863 -0.000000525 48 1 -0.000000112 0.000001582 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000867 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 0.000000117 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 85 DE= 7.28D-12 DEPred=-2.36D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00122 0.00249 0.00314 0.00543 0.00629 Eigenvalues --- 0.00869 0.01071 0.01245 0.01500 0.01583 Eigenvalues --- 0.01806 0.01865 0.02007 0.02101 0.02115 Eigenvalues --- 0.02153 0.02165 0.02185 0.02203 0.02210 Eigenvalues --- 0.02215 0.02225 0.02244 0.02272 0.02277 Eigenvalues --- 0.02282 0.02290 0.02300 0.02373 0.02515 Eigenvalues --- 0.02537 0.02809 0.02937 0.03304 0.03869 Eigenvalues --- 0.04887 0.05130 0.05214 0.05558 0.05632 Eigenvalues --- 0.05702 0.05870 0.06431 0.06487 0.07067 Eigenvalues --- 0.08149 0.08231 0.08336 0.09391 0.12558 Eigenvalues --- 0.14188 0.14930 0.15472 0.15968 0.15980 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16013 Eigenvalues --- 0.16025 0.16098 0.16127 0.16326 0.17112 Eigenvalues --- 0.17696 0.19379 0.20723 0.21930 0.22325 Eigenvalues --- 0.22778 0.23071 0.23329 0.23944 0.24130 Eigenvalues --- 0.24426 0.24672 0.24791 0.24972 0.25152 Eigenvalues --- 0.25278 0.25851 0.25990 0.26890 0.27443 Eigenvalues --- 0.28768 0.29648 0.29856 0.31349 0.31570 Eigenvalues --- 0.32469 0.32707 0.33299 0.34199 0.34521 Eigenvalues --- 0.34561 0.34698 0.34864 0.34938 0.35107 Eigenvalues --- 0.35474 0.35499 0.35506 0.35624 0.35657 Eigenvalues --- 0.35740 0.35805 0.35985 0.36084 0.36354 Eigenvalues --- 0.36919 0.40184 0.40899 0.42111 0.42525 Eigenvalues --- 0.43203 0.43585 0.44909 0.45941 0.46500 Eigenvalues --- 0.46798 0.47086 0.47300 0.47761 0.47912 Eigenvalues --- 0.48111 0.48888 0.50180 0.50577 0.52252 Eigenvalues --- 0.52894 0.53554 0.54883 0.56668 0.61290 Eigenvalues --- 0.63724 0.65290 1.27915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.03640170D-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: 0.21353 0.78647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 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0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.953479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717599 2.594860 2 9 0 -3.548880 -0.960025 1.777153 3 9 0 -6.994223 -0.946780 -1.385113 4 8 0 -0.814734 0.224317 -1.276520 5 7 0 -2.100891 2.015149 0.698640 6 7 0 1.550642 -1.061469 0.252427 7 7 0 -1.835336 2.723414 -0.423149 8 7 0 -3.641088 3.568955 0.632073 9 7 0 8.615209 1.016033 -1.665419 10 6 0 -1.510279 -0.227871 -0.142818 11 6 0 -0.881168 -1.590436 0.278629 12 6 0 -1.349921 0.812078 0.993748 13 6 0 -2.997595 -0.431981 -0.467435 14 6 0 -0.814174 -2.562925 -0.903297 15 6 0 0.483994 -1.421572 0.894134 16 6 0 -3.942758 -0.784135 0.493869 17 6 0 -3.470357 -0.264303 -1.768851 18 6 0 2.651106 -0.991327 1.079924 19 6 0 -5.287148 -0.962648 0.219562 20 6 0 -4.810687 -0.434025 -2.097298 21 6 0 -3.184534 2.525732 1.303073 22 6 0 2.406349 -1.310044 2.386943 23 6 0 -5.698081 -0.780118 -1.091656 24 6 0 3.944752 -0.575512 0.504437 25 6 0 -2.785575 3.642714 -0.415870 26 6 0 5.143233 -0.716551 1.213985 27 6 0 3.977273 -0.024055 -0.781752 28 6 0 6.345934 -0.307043 0.661193 29 6 0 5.175259 0.386863 -1.344801 30 6 0 6.365638 0.248598 -0.623053 31 6 0 7.609867 0.672972 -1.200390 32 1 0 -1.538173 -2.008879 1.046683 33 1 0 -0.293291 1.071685 1.084108 34 1 0 -1.708858 0.423955 1.946032 35 1 0 -0.148192 -2.172060 -1.673125 36 1 0 -1.807150 -2.710110 -1.334761 37 1 0 -0.434977 -3.531412 -0.568742 38 1 0 -0.996068 1.174831 -1.371550 39 1 0 -2.754136 -0.000392 -2.537228 40 1 0 -5.985245 -1.232211 1.001579 41 1 0 -5.166326 -0.301511 -3.111709 42 1 0 -3.592501 2.113131 2.214437 43 1 0 3.089854 -1.315488 3.222836 44 1 0 -2.856095 4.391342 -1.191444 45 1 0 5.145767 -1.161744 2.202970 46 1 0 3.049073 0.078178 -1.331572 47 1 0 7.270708 -0.420690 1.215329 48 1 0 5.193840 0.815781 -2.340297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742495 4.676589 0.000000 4 O 4.605631 4.266513 6.290416 0.000000 5 N 5.066106 3.480162 6.087672 2.960158 0.000000 6 N 2.560480 5.323552 8.701115 3.096115 4.795662 7 N 5.960110 4.620096 6.403890 2.831141 1.352985 8 N 7.148103 4.672405 5.975317 4.776778 2.188824 9 N 9.352004 12.795357 15.734851 9.471108 11.019156 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124049 6.368027 2.390863 3.829410 12 C 3.657727 2.930784 6.372653 2.405411 1.448595 13 C 5.008641 2.370848 4.132818 2.418724 2.855216 14 C 3.924684 4.151231 6.406019 2.812119 5.018028 15 C 1.746906 4.154133 7.832249 3.017844 4.304754 16 C 5.227041 1.353844 3.587265 3.733066 3.357141 17 C 6.243274 3.614462 3.609800 2.744717 3.627651 18 C 2.535912 6.239146 9.955439 4.363791 5.636112 19 C 6.532822 2.334024 2.342933 4.863088 4.387371 20 C 7.389337 4.108552 2.353285 4.132158 4.599861 21 C 5.930199 3.536665 5.813640 4.191271 1.341758 22 C 1.716892 5.996592 10.135636 5.113766 5.849999 23 C 7.487784 3.589080 1.339357 4.989002 4.894738 24 C 3.983820 7.610662 11.107178 5.144341 6.580200 25 C 7.092859 5.155307 6.302031 4.038610 2.088036 26 C 4.711249 8.713740 12.414755 6.525735 7.759194 27 C 4.967388 8.004188 11.026749 4.823880 6.579817 28 C 6.084897 9.978934 13.511344 7.437221 8.760299 29 C 6.286411 9.363296 12.242406 5.992587 7.731062 30 C 6.763059 10.272265 13.434863 7.210087 8.749268 31 C 8.194839 11.664051 14.694801 8.436884 9.985318 32 H 2.779296 2.382567 6.067138 3.302695 4.078062 33 H 3.339784 3.899618 7.421168 2.561738 2.075121 34 H 3.325778 2.308594 6.396133 3.350246 2.059509 35 H 4.385402 4.993809 6.960776 2.518769 5.193364 36 H 4.793110 3.972459 5.478831 3.098248 5.152580 37 H 3.834856 4.670294 7.097217 3.840660 5.928395 38 H 5.210825 4.581352 6.362333 0.972311 2.492479 39 H 6.448015 4.490700 4.494591 2.324039 3.867812 40 H 6.939628 2.571278 2.606877 5.834842 5.072014 41 H 8.342146 5.191410 2.595903 4.751922 5.411337 42 H 5.804302 3.104417 5.821643 4.844625 2.128883 43 H 2.454333 6.803612 11.093139 6.153130 6.663973 44 H 8.041784 6.158705 6.757008 4.640958 3.128744 45 H 4.446546 8.707405 12.660960 7.039574 8.054174 46 H 4.890842 7.367158 10.095602 3.866962 5.864788 47 H 6.788565 10.847581 14.509559 8.485265 9.696760 48 H 7.106884 9.825581 12.351837 6.130613 7.992917 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.966994 2.255919 0.000000 9 N 7.609353 10.661720 12.728421 0.000000 10 C 3.196927 2.982336 4.422294 10.314606 0.000000 11 C 2.488813 4.473503 5.861859 10.037637 1.558840 12 C 3.531713 2.428257 3.602864 10.315841 1.548867 13 C 4.647678 3.362934 4.198868 11.763890 1.535951 14 C 3.030251 5.405432 6.924504 10.114496 2.552522 15 C 1.295839 4.929040 6.479995 8.866221 2.545058 16 C 5.505692 4.193453 4.365718 12.868786 2.575219 17 C 5.470966 3.662058 4.526307 12.153636 2.547002 18 C 1.378657 6.015538 7.783858 6.865633 4.403986 19 C 6.838583 5.090691 4.838915 14.168410 3.864707 20 C 6.810389 4.650260 4.984103 13.510879 3.841248 21 C 6.032723 2.199830 1.321740 12.260712 3.532146 22 C 2.313047 6.492865 7.965908 7.770599 4.786520 23 C 7.377649 5.257608 5.110469 14.436953 4.329314 24 C 2.455896 6.719579 8.645106 5.390219 5.504285 25 C 6.432631 1.322165 1.354816 11.765998 4.084405 26 C 3.735006 7.950722 9.791245 4.831918 6.808006 27 C 2.834483 6.439224 8.540963 4.834573 5.528382 28 C 4.871456 8.791624 10.712835 3.509025 7.897645 29 C 4.217422 7.446969 9.579233 3.511681 6.820489 30 C 5.066254 8.568585 10.617659 2.595390 7.904917 31 C 6.467857 9.696406 11.761319 1.159592 9.225348 32 H 3.327041 4.964203 5.975482 10.936029 2.141888 33 H 2.939750 2.716235 4.201004 9.323324 2.162233 34 H 3.962212 3.304016 3.918038 10.953515 2.197182 35 H 2.797714 5.326778 7.104472 9.325298 2.824357 36 H 4.063490 5.509539 6.830697 11.073348 2.769544 37 H 3.273778 6.411322 7.882659 10.187631 3.500153 38 H 3.758200 2.000487 4.091756 9.617079 1.934364 39 H 5.238241 3.568283 4.855037 11.447933 2.707789 40 H 7.574957 5.907501 5.355632 15.011353 4.726909 41 H 7.550669 5.241567 5.596674 13.919712 4.710246 42 H 6.354486 3.227528 2.150735 12.856325 3.920790 43 H 3.355149 7.339171 8.710649 7.736962 5.802737 44 H 7.158019 2.101002 2.148894 11.966962 4.924222 45 H 4.091406 8.409920 10.102280 5.634197 7.118834 46 H 2.460314 5.628495 7.797415 5.654458 4.721704 47 H 5.835832 9.771900 11.632916 3.488634 8.887490 48 H 4.849658 7.531523 9.719615 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173292 3.085543 1.393359 3.860596 4.490286 17 C 3.557345 3.645106 1.394742 3.617756 4.905880 18 C 3.671235 4.389523 5.883453 4.290834 2.217207 19 C 4.450873 4.387570 2.448597 4.881516 5.828528 20 C 4.735339 4.804606 2.437983 4.682945 6.160971 21 C 4.826781 2.529446 3.452203 6.031675 5.404307 22 C 3.915530 4.533647 6.174227 4.771495 2.436466 23 C 5.073160 5.078434 2.793471 5.202541 6.524790 24 C 4.936654 5.495306 7.011513 5.345923 3.583926 25 C 5.612037 3.472842 4.080534 6.529469 6.168727 26 C 6.158893 6.674298 8.317525 6.586552 4.723120 27 C 5.213675 5.677192 6.993853 5.423891 4.118816 28 C 7.350133 7.783907 9.412277 7.668363 5.971498 29 C 6.574613 6.944608 8.260497 6.691000 5.503747 30 C 7.530688 7.903252 9.389224 7.715756 6.299608 31 C 8.911127 9.225584 10.690014 9.029051 7.717008 32 H 1.093918 2.827727 2.628512 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175104 2.618510 34 H 2.742823 1.089183 2.866756 4.223812 3.053041 35 H 2.164459 4.178689 3.549741 1.090386 2.748402 36 H 2.171207 4.246977 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726892 38 H 3.222265 2.418974 2.721283 3.771361 3.750362 39 H 3.737017 3.885835 2.128282 3.605518 4.927422 40 H 5.167455 5.066104 3.424094 5.669156 6.472902 41 H 5.614117 5.714876 3.422368 5.378876 7.016227 42 H 4.981475 2.865657 3.744856 6.269360 5.554741 43 H 4.951057 5.404347 7.173264 5.815712 3.496371 44 H 6.468626 4.455868 4.879412 7.253572 7.021097 45 H 6.341200 6.895807 8.601044 6.865355 4.848989 46 H 4.563311 5.029599 6.129371 4.699311 3.712499 47 H 8.288473 8.711145 10.405280 8.628039 6.867635 48 H 7.039487 7.344159 8.494947 7.041083 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790906 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490692 4.159652 6.817198 4.214709 4.792396 22 C 6.646162 7.273230 1.367401 8.000508 8.541747 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890275 7.761993 1.475671 9.244404 9.134919 25 C 4.665157 4.190975 7.298579 5.279299 4.852637 26 C 9.114733 9.126652 2.510810 10.480567 10.494043 27 C 8.058028 7.516600 2.481969 9.365526 8.895335 28 C 10.301107 10.112691 3.780917 11.659909 11.493285 29 C 9.374976 8.680467 3.761655 10.664444 10.047847 30 C 10.420032 9.915782 4.270280 11.745831 11.293787 31 C 11.766768 11.134317 5.706053 13.077635 12.502002 32 H 2.754565 3.834594 4.311215 3.979139 4.803554 33 H 4.136551 4.474147 3.595207 5.461187 5.726725 34 H 2.925503 4.168565 4.665025 4.208031 5.167784 35 H 4.584859 3.832164 4.099937 5.608370 4.993951 36 H 3.407945 2.989425 5.353594 4.192843 3.844900 37 H 4.580524 4.618203 4.323661 5.546489 5.574686 38 H 4.000039 2.889821 4.899372 5.051121 4.203148 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387799 4.640442 7.064518 4.038783 5.153935 43 H 7.562223 8.310132 2.211255 8.906083 9.565529 44 H 5.550377 4.731358 8.028792 6.046996 5.284428 45 H 9.255533 9.529867 2.741096 10.621642 10.869815 46 H 7.277466 6.543048 2.667870 8.542945 7.913565 47 H 11.242526 11.149003 4.656681 12.608926 12.527321 48 H 9.698951 8.749940 4.629152 10.934660 10.085218 21 22 23 24 25 21 C 0.000000 22 C 6.866289 0.000000 23 C 4.793880 8.835342 0.000000 24 C 7.815513 2.539695 9.776175 0.000000 25 C 2.088440 7.703354 5.338616 7.996105 0.000000 26 C 8.937115 3.036214 11.083957 1.399895 9.193782 27 C 7.882854 3.763270 9.709797 1.399801 7.701636 28 C 9.963255 4.416396 12.180090 2.421224 10.007253 29 C 9.026191 4.946946 10.938713 2.420743 8.650917 30 C 10.005052 5.212045 12.116566 2.794831 9.762564 31 C 11.234729 6.624041 13.387486 4.230629 10.839745 32 H 4.831039 4.224207 4.836030 5.693069 5.969555 33 H 3.243683 3.828586 6.113500 4.583698 3.882217 34 H 2.647353 4.487325 5.156670 5.919496 4.135011 35 H 6.336117 4.873696 5.751250 4.903359 6.507541 36 H 6.022407 5.793518 4.350094 6.404962 6.493077 37 H 6.910336 4.663013 5.961822 5.391761 7.550945 38 H 3.710515 5.646000 5.099911 5.567290 3.194700 39 H 4.616757 7.252121 3.371122 7.379538 4.215847 40 H 4.696489 8.505536 2.160668 9.964097 6.000995 41 H 5.604561 9.412637 2.142998 9.806290 5.337830 42 H 1.080399 6.908986 4.871817 8.183098 3.147900 43 H 7.603183 1.079780 9.804553 2.944165 8.505564 44 H 3.132249 8.544236 5.901766 8.590528 1.080246 45 H 9.154300 2.749591 11.339720 2.161278 9.635733 46 H 7.196508 4.020897 8.792436 2.144873 6.898373 47 H 10.862835 5.081891 13.177286 3.404603 10.968177 48 H 9.294903 5.885239 11.078806 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724548 4.787463 6.794046 6.022758 6.923381 34 H 6.984826 6.322468 8.189313 7.630336 8.475166 35 H 6.201055 4.735814 7.148497 5.915658 7.027960 36 H 7.666695 6.401583 8.731057 7.638415 8.720949 37 H 6.497537 5.640468 7.608552 6.886937 7.780733 38 H 6.924834 5.149690 7.760991 6.221485 7.457403 39 H 8.772281 6.956589 9.650659 8.027898 9.321821 40 H 11.142443 10.192727 12.370521 11.518843 12.544980 41 H 11.187980 9.439867 12.114742 10.514001 11.810260 42 H 9.236940 8.417019 10.346126 9.618825 10.521044 43 H 2.934378 4.300237 4.263923 5.301907 5.288477 44 H 9.791113 8.146073 10.496877 8.975634 10.125500 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236372 3.322801 0.000000 34 H 9.838731 2.599355 1.779409 0.000000 35 H 8.276785 3.058763 4.259727 4.719457 0.000000 36 H 10.007173 2.497068 4.737581 4.538241 1.776550 37 H 9.099195 2.478859 4.892903 4.857138 1.774753 38 H 8.622255 4.034567 2.556323 3.475375 3.465764 39 H 10.471539 4.284507 4.507680 4.623018 3.500537 40 H 13.903434 4.514610 6.141098 4.682132 6.489110 41 H 12.955072 5.776749 6.575486 6.169370 5.545282 42 H 11.799499 4.751303 3.639649 2.544301 6.733444 43 H 6.629436 5.160916 4.660303 5.261514 5.932039 44 H 11.106877 6.907167 4.771396 5.186527 7.116390 45 H 4.584848 6.835912 5.985267 7.040337 6.638589 46 H 4.601286 5.572676 4.241929 5.787932 3.924632 47 H 2.673354 8.952495 7.710933 9.048755 8.151720 48 H 2.675252 8.048002 6.473071 8.134703 6.157079 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968875 4.807083 0.000000 39 H 3.112118 4.660637 2.414696 0.000000 40 H 5.009905 6.209485 6.026399 4.947787 0.000000 41 H 4.499218 6.267744 4.753819 2.497872 4.296041 42 H 6.248835 7.041087 4.525613 5.267651 4.288071 43 H 6.833543 5.631235 6.633613 8.310236 9.343357 44 H 7.179934 8.307804 3.719958 4.594438 6.798917 45 H 7.953367 6.666515 7.480569 9.285833 11.195880 46 H 5.599773 5.074412 4.191349 5.927648 9.422293 47 H 9.703190 8.499240 8.807792 10.712414 13.282490 48 H 7.902966 7.329398 6.275536 7.992199 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.056010 0.000000 43 H 10.455578 7.578005 0.000000 44 H 5.572025 4.163240 9.349229 0.000000 45 H 11.632931 9.331789 2.300118 10.314485 0.000000 46 H 8.414620 7.799085 4.763045 7.313961 4.292612 47 H 13.168800 11.199455 4.723377 11.467360 2.457635 48 H 10.448754 9.981409 6.318031 8.882902 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521909369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100167651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000087 -0.000001790 -0.000001118 2 9 0.000000118 -0.000001205 -0.000000508 3 9 -0.000000096 0.000000889 -0.000000283 4 8 -0.000000222 0.000000876 0.000000079 5 7 -0.000000001 -0.000000482 0.000001717 6 7 -0.000000062 -0.000000142 -0.000000684 7 7 0.000000230 0.000000443 0.000001926 8 7 0.000000043 -0.000000497 0.000002664 9 7 -0.000000011 0.000001148 0.000000371 10 6 0.000000042 0.000000104 0.000000069 11 6 0.000000024 -0.000000200 -0.000000793 12 6 -0.000000026 -0.000000689 0.000000585 13 6 -0.000000029 0.000000241 -0.000000152 14 6 -0.000000013 0.000000521 -0.000001659 15 6 0.000000095 -0.000000605 -0.000000990 16 6 0.000000038 -0.000000384 -0.000000229 17 6 -0.000000153 0.000001152 -0.000000068 18 6 0.000000048 -0.000000729 -0.000000710 19 6 -0.000000002 -0.000000173 -0.000000362 20 6 -0.000000051 0.000001383 -0.000000017 21 6 -0.000000090 -0.000000954 0.000001851 22 6 0.000000145 -0.000001609 -0.000000846 23 6 0.000000014 0.000000691 -0.000000223 24 6 0.000000007 -0.000000344 -0.000000464 25 6 -0.000000115 0.000000154 0.000002509 26 6 0.000000123 -0.000000855 -0.000000564 27 6 -0.000000058 0.000000567 -0.000000214 28 6 0.000000035 -0.000000444 -0.000000324 29 6 -0.000000010 0.000000885 0.000000123 30 6 0.000000056 0.000000476 -0.000000119 31 6 -0.000000217 0.000000724 0.000000259 32 1 -0.000000006 -0.000000678 -0.000001196 33 1 0.000000038 -0.000000718 0.000000781 34 1 0.000000095 -0.000001324 0.000000426 35 1 -0.000000071 0.000001092 -0.000001357 36 1 -0.000000049 0.000000883 -0.000001659 37 1 -0.000000040 0.000000367 -0.000002247 38 1 0.000000037 0.000000906 0.000000896 39 1 -0.000000034 0.000001699 0.000000236 40 1 0.000000048 -0.000000710 -0.000000489 41 1 -0.000000139 0.000002048 0.000000075 42 1 0.000000086 -0.000001479 0.000001598 43 1 0.000000150 -0.000002166 -0.000000934 44 1 -0.000000043 0.000000764 0.000003094 45 1 0.000000086 -0.000001420 -0.000000931 46 1 -0.000000031 0.000000846 -0.000000002 47 1 0.000000041 -0.000000792 -0.000000497 48 1 -0.000000114 0.000001532 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000862 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 0.000000047 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 86 DE= 7.73D-12 DEPred=-1.95D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00150 0.00312 0.00320 0.00461 0.00596 Eigenvalues --- 0.00832 0.01066 0.01283 0.01502 0.01567 Eigenvalues --- 0.01809 0.01857 0.02015 0.02100 0.02109 Eigenvalues --- 0.02153 0.02163 0.02179 0.02203 0.02209 Eigenvalues --- 0.02214 0.02224 0.02243 0.02271 0.02272 Eigenvalues --- 0.02280 0.02289 0.02296 0.02346 0.02507 Eigenvalues --- 0.02524 0.02777 0.02934 0.03264 0.03860 Eigenvalues --- 0.04881 0.05132 0.05294 0.05558 0.05632 Eigenvalues --- 0.05703 0.05771 0.06336 0.06397 0.06788 Eigenvalues --- 0.08132 0.08219 0.08292 0.09379 0.12516 Eigenvalues --- 0.14388 0.14730 0.15554 0.15982 0.15992 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16019 Eigenvalues --- 0.16026 0.16109 0.16148 0.16342 0.17084 Eigenvalues --- 0.17739 0.19418 0.20385 0.21947 0.22284 Eigenvalues --- 0.22801 0.23007 0.23369 0.24014 0.24146 Eigenvalues --- 0.24459 0.24710 0.24793 0.24983 0.25157 Eigenvalues --- 0.25316 0.25837 0.25964 0.26801 0.27450 Eigenvalues --- 0.28869 0.29531 0.29742 0.31369 0.31627 Eigenvalues --- 0.32345 0.32907 0.33317 0.34214 0.34519 Eigenvalues --- 0.34561 0.34700 0.34856 0.34926 0.35115 Eigenvalues --- 0.35477 0.35500 0.35504 0.35629 0.35659 Eigenvalues --- 0.35740 0.35797 0.35984 0.36075 0.36335 Eigenvalues --- 0.36891 0.40215 0.40871 0.42119 0.42553 Eigenvalues --- 0.43175 0.43558 0.44988 0.45997 0.46473 Eigenvalues --- 0.46800 0.47099 0.47395 0.47751 0.47915 Eigenvalues --- 0.48179 0.48939 0.50282 0.50564 0.52215 Eigenvalues --- 0.52854 0.53570 0.54786 0.56495 0.61218 Eigenvalues --- 0.63698 0.65231 1.28005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.45577056D-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: 0.71972 0.28028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 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2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 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 0.000040 0.000004 NO Predicted change in Energy=-2.513577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717577 2.594872 2 9 0 -3.548888 -0.960070 1.777140 3 9 0 -6.994208 -0.946782 -1.385150 4 8 0 -0.814727 0.224342 -1.276491 5 7 0 -2.100910 2.015151 0.698668 6 7 0 1.550646 -1.061461 0.252433 7 7 0 -1.835316 2.723441 -0.423095 8 7 0 -3.641140 3.568921 0.632052 9 7 0 8.615214 1.015983 -1.665464 10 6 0 -1.510279 -0.227859 -0.142800 11 6 0 -0.881164 -1.590424 0.278643 12 6 0 -1.349940 0.812080 0.993778 13 6 0 -2.997591 -0.431975 -0.467432 14 6 0 -0.814170 -2.562910 -0.903286 15 6 0 0.483999 -1.421558 0.894145 16 6 0 -3.942758 -0.784157 0.493858 17 6 0 -3.470345 -0.264269 -1.768848 18 6 0 2.651113 -0.991316 1.079928 19 6 0 -5.287145 -0.962674 0.219537 20 6 0 -4.810672 -0.433993 -2.097308 21 6 0 -3.184596 2.525697 1.303056 22 6 0 2.406358 -1.310025 2.386949 23 6 0 -5.698070 -0.780117 -1.091680 24 6 0 3.944758 -0.575511 0.504432 25 6 0 -2.785578 3.642719 -0.415848 26 6 0 5.143237 -0.716514 1.213991 27 6 0 3.977282 -0.024102 -0.781777 28 6 0 6.345939 -0.307018 0.661189 29 6 0 5.175268 0.386803 -1.344836 30 6 0 6.365644 0.248574 -0.623077 31 6 0 7.609873 0.672934 -1.200425 32 1 0 -1.538166 -2.008871 1.046697 33 1 0 -0.293313 1.071692 1.084156 34 1 0 -1.708889 0.423947 1.946054 35 1 0 -0.148190 -2.172042 -1.673114 36 1 0 -1.807147 -2.710096 -1.334748 37 1 0 -0.434971 -3.531397 -0.568733 38 1 0 -0.996045 1.174860 -1.371504 39 1 0 -2.754121 -0.000334 -2.537212 40 1 0 -5.985245 -1.232260 1.001544 41 1 0 -5.166306 -0.301457 -3.111717 42 1 0 -3.592598 2.113070 2.214393 43 1 0 3.089865 -1.315470 3.222840 44 1 0 -2.856076 4.391359 -1.191411 45 1 0 5.145771 -1.161667 2.202994 46 1 0 3.049084 0.078104 -1.331605 47 1 0 7.270710 -0.420638 1.215334 48 1 0 5.193850 0.815683 -2.340349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742510 4.676589 0.000000 4 O 4.605619 4.266513 6.290415 0.000000 5 N 5.066100 3.480185 6.087669 2.960155 0.000000 6 N 2.560481 5.323557 8.701113 3.096109 4.795678 7 N 5.960088 4.620133 6.403925 2.831145 1.352985 8 N 7.148109 4.672419 5.975261 4.776752 2.188824 9 N 9.352006 12.795378 15.734837 9.471103 11.019200 10 C 3.850971 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124035 6.368029 2.390864 3.829409 12 C 3.657722 2.930793 6.372649 2.405412 1.448594 13 C 5.008646 2.370847 4.132818 2.418723 2.855215 14 C 3.924688 4.151200 6.406008 2.812127 5.018028 15 C 1.746907 4.154135 7.832253 3.017837 4.304758 16 C 5.227051 1.353844 3.587264 3.733065 3.357153 17 C 6.243281 3.614462 3.609800 2.744716 3.627637 18 C 2.535912 6.239159 9.955442 4.363781 5.636127 19 C 6.532836 2.334025 2.342933 4.863088 4.387380 20 C 7.389348 4.108552 2.353285 4.132157 4.599848 21 C 5.930211 3.536670 5.813579 4.191249 1.341759 22 C 1.716892 5.996607 10.135647 5.113753 5.850005 23 C 7.487797 3.589080 1.339356 4.989001 4.894735 24 C 3.983821 7.610678 11.107176 5.144332 6.580225 25 C 7.092847 5.155338 6.302034 4.038596 2.088036 26 C 4.711249 8.713754 12.414755 6.525722 7.759202 27 C 4.967390 8.004208 11.026740 4.823880 6.579870 28 C 6.084898 9.978949 13.511341 7.437210 8.760315 29 C 6.286413 9.363317 12.242394 5.992587 7.731118 30 C 6.763061 10.272284 13.434854 7.210082 8.749305 31 C 8.194841 11.664071 14.694788 8.436878 9.985360 32 H 2.779299 2.382547 6.067150 3.302696 4.078058 33 H 3.339764 3.899622 7.421166 2.561743 2.075119 34 H 3.325786 2.308600 6.396125 3.350248 2.059509 35 H 4.385405 4.993784 6.960758 2.518777 5.193366 36 H 4.793114 3.972418 5.478816 3.098260 5.152576 37 H 3.834863 4.670260 7.097209 3.840666 5.928394 38 H 5.210798 4.581364 6.362351 0.972311 2.492474 39 H 6.448019 4.490700 4.494592 2.324036 3.867789 40 H 6.939643 2.571278 2.606877 5.834842 5.072029 41 H 8.342157 5.191410 2.595902 4.751921 5.411318 42 H 5.804330 3.104399 5.821542 4.844598 2.128883 43 H 2.454332 6.803632 11.093152 6.153116 6.663979 44 H 8.041766 6.158741 6.757028 4.640945 3.128744 45 H 4.446546 8.707416 12.660966 7.039558 8.054164 46 H 4.890844 7.367180 10.095592 3.866970 5.864861 47 H 6.788565 10.847596 14.509557 8.485251 9.696766 48 H 7.106887 9.825604 12.351820 6.130619 7.992989 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967008 2.255920 0.000000 9 N 7.609351 10.661730 12.728484 0.000000 10 C 3.196930 2.982347 4.422274 10.314614 0.000000 11 C 2.488813 4.473509 5.861844 10.037634 1.558841 12 C 3.531734 2.428255 3.602863 10.315883 1.548867 13 C 4.647679 3.362960 4.198832 11.763890 1.535951 14 C 3.030246 5.405445 6.924477 10.114479 2.552522 15 C 1.295839 4.929033 6.479997 8.866220 2.545057 16 C 5.505694 4.193490 4.365703 12.868793 2.575219 17 C 5.470964 3.662074 4.526239 12.153620 2.547002 18 C 1.378657 6.015526 7.783882 6.865634 4.403988 19 C 6.838584 5.090731 4.838890 14.168412 3.864707 20 C 6.810387 4.650282 4.984028 13.510860 3.841248 21 C 6.032746 2.199831 1.321740 12.260785 3.532125 22 C 2.313047 6.492843 7.965929 7.770602 4.786518 23 C 7.377648 5.257642 5.110415 14.436943 4.329314 24 C 2.455896 6.719573 8.645141 5.390219 5.504289 25 C 6.432631 1.322165 1.354817 11.766025 4.084399 26 C 3.735009 7.950695 9.791267 4.831918 6.808006 27 C 2.834478 6.439251 8.541024 4.834573 5.528394 28 C 4.871457 8.791604 10.712867 3.509025 7.897647 29 C 4.217419 7.446997 9.579301 3.511681 6.820501 30 C 5.066253 8.568589 10.617712 2.595390 7.904924 31 C 6.467856 9.696413 11.761379 1.159592 9.225355 32 H 3.327041 4.964208 5.975466 10.936027 2.141887 33 H 2.939777 2.716221 4.201012 9.323378 2.162235 34 H 3.962242 3.304016 3.918042 10.953569 2.197181 35 H 2.797708 5.326791 7.104446 9.325279 2.824358 36 H 4.063485 5.509559 6.830659 11.073330 2.769544 37 H 3.273771 6.411333 7.882635 10.187607 3.500153 38 H 3.758183 2.000489 4.091735 9.617067 1.934366 39 H 5.238237 3.568283 4.854959 11.447909 2.707789 40 H 7.574958 5.907545 5.355623 15.011360 4.726909 41 H 7.550666 5.241583 5.596585 13.919684 4.710246 42 H 6.354518 3.227528 2.150735 12.856421 3.920760 43 H 3.355150 7.339145 8.710677 7.736967 5.802736 44 H 7.158012 2.101002 2.148895 11.966971 4.924219 45 H 4.091412 8.409875 10.102284 5.634196 7.118830 46 H 2.460305 5.628549 7.797490 5.654457 4.721722 47 H 5.835835 9.771868 11.632940 3.488634 8.887489 48 H 4.849652 7.531573 9.719699 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891782 3.867123 2.493729 0.000000 16 C 3.173286 3.085546 1.393359 3.860574 4.490288 17 C 3.557354 3.645099 1.394742 3.617764 4.905883 18 C 3.671235 4.389543 5.883455 4.290831 2.217207 19 C 4.450869 4.387571 2.448597 4.881495 5.828531 20 C 4.735347 4.804599 2.437983 4.682949 6.160975 21 C 4.826766 2.529446 3.452162 6.031649 5.404315 22 C 3.915530 4.533656 6.174231 4.771495 2.436466 23 C 5.073162 5.078431 2.793471 5.202531 6.524794 24 C 4.936654 5.495334 7.011514 5.345916 3.583926 25 C 5.612032 3.472840 4.080532 6.529462 6.168721 26 C 6.158896 6.674313 8.317525 6.586557 4.723123 27 C 5.213670 5.677244 6.993856 5.423866 4.118814 28 C 7.350135 7.783929 9.412276 7.668363 5.971499 29 C 6.574608 6.944661 8.260499 6.690974 5.503745 30 C 7.530687 7.903291 9.389225 7.715743 6.299608 31 C 8.911125 9.225624 10.690014 9.029035 7.717007 32 H 1.093918 2.827718 2.628518 2.152571 2.111247 33 H 2.842760 1.091800 3.461438 4.175111 2.618514 34 H 2.742824 1.089183 2.866752 4.223811 3.053058 35 H 2.164460 4.178696 3.549731 1.090386 2.748401 36 H 2.171207 4.246975 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022897 1.092559 2.726892 38 H 3.222263 2.418968 2.721296 3.771371 3.750345 39 H 3.737031 3.885825 2.128282 3.605541 4.927425 40 H 5.167448 5.066107 3.424095 5.669129 6.472904 41 H 5.614127 5.714867 3.422368 5.378887 7.016232 42 H 4.981453 2.865657 3.744793 6.269321 5.554755 43 H 4.951057 5.404355 7.173269 5.815712 3.496371 44 H 6.468622 4.455865 4.879418 7.253569 7.021087 45 H 6.341207 6.895806 8.601045 6.865373 4.848994 46 H 4.563303 5.029666 6.129376 4.699271 3.712494 47 H 8.288476 8.711159 10.405279 8.628045 6.867638 48 H 7.039479 7.344223 8.494950 7.041047 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790904 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755000 1.390384 8.129186 2.423695 0.000000 21 C 3.490665 4.159586 6.817233 4.214672 4.792323 22 C 6.646173 7.273232 1.367401 8.000520 8.541751 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761987 1.475672 9.244409 9.134913 25 C 4.665175 4.190951 7.298578 5.279318 4.852617 26 C 9.114739 9.126646 2.510811 10.480573 10.494038 27 C 8.058037 7.516591 2.481969 9.365530 8.895323 28 C 10.301113 10.112682 3.780918 11.659913 11.493276 29 C 9.374984 8.680455 3.761655 10.664447 10.047831 30 C 10.420040 9.915770 4.270280 11.745834 11.293773 31 C 11.766775 11.134303 5.706053 13.077637 12.501985 32 H 2.754562 3.834611 4.311216 3.979141 4.803571 33 H 4.136553 4.474143 3.595229 5.461187 5.726720 34 H 2.925501 4.168556 4.665058 4.208027 5.167774 35 H 4.584837 3.832164 4.099933 5.608347 4.993945 36 H 3.407913 2.989438 5.353592 4.192812 3.844907 37 H 4.580502 4.618214 4.323657 5.546468 5.574694 38 H 4.000054 2.889833 4.899347 5.051138 4.203163 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.837999 2.163553 8.897069 3.398392 1.083083 42 H 3.387740 4.640355 7.064571 4.038706 5.153834 43 H 7.562236 8.310134 2.211255 8.906098 9.565535 44 H 5.550403 4.731346 8.028780 6.047028 5.284422 45 H 9.255540 9.529864 2.741097 10.621650 10.869814 46 H 7.277476 6.543039 2.667870 8.542949 7.913552 47 H 11.242533 11.148994 4.656682 12.608931 12.527313 48 H 9.698960 8.749926 4.629152 10.934662 10.085198 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 4.793821 8.835351 0.000000 24 C 7.815560 2.539696 9.776174 0.000000 25 C 2.088441 7.703347 5.338617 7.996112 0.000000 26 C 8.937151 3.036213 11.083958 1.399896 9.193770 27 C 7.882924 3.763273 9.709791 1.399801 7.701672 28 C 9.963300 4.416397 12.180087 2.421225 10.007249 29 C 9.026268 4.946949 10.938705 2.420743 8.650958 30 C 10.005117 5.212047 12.116559 2.794831 9.762583 31 C 11.234799 6.624043 13.387477 4.230629 10.839769 32 H 4.831020 4.224208 4.836041 5.693069 5.969551 33 H 3.243695 3.828587 6.113498 4.583733 3.882212 34 H 2.647358 4.487350 5.156662 5.919537 4.135013 35 H 6.336095 4.873695 5.751234 4.903351 6.507532 36 H 6.022367 5.793518 4.350079 6.404955 6.493070 37 H 6.910313 4.663014 5.961815 5.391751 7.550939 38 H 3.710496 5.645970 5.099929 5.567268 3.194688 39 H 4.616687 7.252117 3.371122 7.379526 4.215805 40 H 4.696466 8.505552 2.160668 9.964106 6.001024 41 H 5.604480 9.412640 2.142998 9.806280 5.337799 42 H 1.080399 6.909040 4.871721 8.183164 3.147900 43 H 7.603222 1.079780 9.804565 2.944167 8.505558 44 H 3.132250 8.544218 5.901783 8.590520 1.080246 45 H 9.154319 2.749587 11.339725 2.161278 9.635702 46 H 7.196590 4.020901 8.792429 2.144872 6.898432 47 H 10.862873 5.081890 13.177284 3.404603 10.968161 48 H 9.294993 5.885244 11.078795 3.404178 8.681423 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074901 7.518569 8.387755 33 H 5.724563 4.787531 6.794072 6.022828 6.923430 34 H 6.984856 6.322528 8.189349 7.630397 8.475216 35 H 6.201060 4.735784 7.148496 5.915628 7.027944 36 H 7.666699 6.401559 8.731057 7.638390 8.720936 37 H 6.497544 5.640433 7.608552 6.886901 7.780714 38 H 6.924801 5.149687 7.760962 6.221483 7.457387 39 H 8.772269 6.956573 9.650643 8.027879 9.321802 40 H 11.142453 10.192734 12.370530 11.518850 12.544989 41 H 11.187971 9.439849 12.114728 10.513977 11.810239 42 H 9.237000 8.417103 10.346197 9.618918 10.521130 43 H 2.934375 4.300244 4.263923 5.301915 5.288482 44 H 9.791085 8.146096 10.496854 8.975661 10.125502 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236424 3.322789 0.000000 34 H 9.838783 2.599345 1.779409 0.000000 35 H 8.276767 3.058763 4.259743 4.719462 0.000000 36 H 10.007157 2.497068 4.737585 4.538231 1.776550 37 H 9.099173 2.478859 4.892907 4.857136 1.774753 38 H 8.622241 4.034567 2.556314 3.475371 3.465773 39 H 10.471517 4.284527 4.507674 4.623007 3.500551 40 H 13.903441 4.514607 6.141100 4.682130 6.489083 41 H 12.955046 5.776770 6.575481 6.169359 5.545282 42 H 11.799591 4.751274 3.639668 2.544308 6.733413 43 H 6.629442 5.160918 4.660301 5.261539 5.932038 44 H 11.106883 6.907167 4.771388 5.186529 7.116384 45 H 4.584848 6.835920 5.985260 7.040352 6.638607 46 H 4.601286 5.572670 4.242020 5.788002 3.924583 47 H 2.673354 8.952499 7.710947 9.048783 8.151726 48 H 2.675251 8.047996 6.473155 8.134772 6.157037 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968894 4.807089 0.000000 39 H 3.112152 4.660662 2.414702 0.000000 40 H 5.009867 6.209456 6.026417 4.947787 0.000000 41 H 4.499235 6.267760 4.753833 2.497872 4.296042 42 H 6.248774 7.041053 4.525592 5.267569 4.288007 43 H 6.833543 5.631237 6.633581 8.310232 9.343378 44 H 7.179935 8.307801 3.719948 4.594404 6.798959 45 H 7.953384 6.666541 7.480528 9.285825 11.195892 46 H 5.599736 5.074358 4.191365 5.927632 9.422300 47 H 9.703197 8.499249 8.807758 10.712399 13.282499 48 H 7.902930 7.329349 6.275546 7.992176 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055902 0.000000 43 H 10.455582 7.578071 0.000000 44 H 5.572007 4.163240 9.349210 0.000000 45 H 11.632929 9.331834 2.300106 10.314439 0.000000 46 H 8.414600 7.799175 4.763053 7.314009 4.292613 47 H 13.168787 11.199521 4.723375 11.467325 2.457634 48 H 10.448724 9.981511 6.318040 8.882952 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522273664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100531277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000036 -0.000001697 -0.000001260 2 9 -0.000000026 -0.000001204 -0.000000375 3 9 -0.000000148 0.000000874 -0.000000295 4 8 0.000000093 0.000000764 0.000000317 5 7 -0.000000082 -0.000000327 0.000001420 6 7 0.000000116 -0.000000108 -0.000000576 7 7 -0.000000149 0.000000081 0.000001777 8 7 0.000000131 -0.000000397 0.000002581 9 7 -0.000000152 0.000001104 0.000000438 10 6 -0.000000021 -0.000000082 0.000000003 11 6 -0.000000052 0.000000035 -0.000001062 12 6 0.000000186 -0.000000746 0.000000652 13 6 -0.000000046 0.000000350 -0.000000228 14 6 -0.000000039 0.000000562 -0.000001611 15 6 0.000000024 -0.000000733 -0.000000749 16 6 0.000000064 -0.000000390 -0.000000175 17 6 0.000000021 0.000001169 0.000000122 18 6 0.000000038 -0.000000737 -0.000000734 19 6 -0.000000087 -0.000000157 -0.000000416 20 6 -0.000000221 0.000001327 -0.000000018 21 6 0.000000154 -0.000000917 0.000001835 22 6 0.000000157 -0.000001616 -0.000000969 23 6 0.000000158 0.000000756 -0.000000260 24 6 0.000000025 -0.000000365 -0.000000518 25 6 -0.000000036 0.000000265 0.000002820 26 6 0.000000027 -0.000000752 -0.000000715 27 6 -0.000000023 0.000000506 -0.000000064 28 6 -0.000000071 -0.000000454 -0.000000438 29 6 -0.000000045 0.000000857 0.000000191 30 6 -0.000000066 0.000000417 -0.000000014 31 6 0.000000100 0.000000835 0.000000127 32 1 0.000000143 -0.000000774 -0.000001225 33 1 0.000000045 -0.000000723 0.000000816 34 1 0.000000037 -0.000001311 0.000000422 35 1 -0.000000049 0.000001109 -0.000001379 36 1 -0.000000054 0.000000861 -0.000001673 37 1 0.000000001 0.000000357 -0.000002289 38 1 -0.000000107 0.000000937 0.000000894 39 1 -0.000000154 0.000001622 0.000000159 40 1 0.000000059 -0.000000688 -0.000000505 41 1 -0.000000106 0.000002033 0.000000097 42 1 0.000000040 -0.000001443 0.000001662 43 1 0.000000137 -0.000002128 -0.000000923 44 1 -0.000000078 0.000000761 0.000003111 45 1 0.000000098 -0.000001514 -0.000000865 46 1 -0.000000047 0.000000913 -0.000000008 47 1 0.000000071 -0.000000829 -0.000000506 48 1 -0.000000104 0.000001599 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000064 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 87 DE= -4.55D-12 DEPred=-2.51D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 -1 0 Eigenvalues --- 0.00142 0.00313 0.00383 0.00434 0.00607 Eigenvalues --- 0.00826 0.01063 0.01271 0.01503 0.01573 Eigenvalues --- 0.01809 0.01866 0.02008 0.02101 0.02110 Eigenvalues --- 0.02152 0.02164 0.02184 0.02204 0.02211 Eigenvalues --- 0.02214 0.02224 0.02243 0.02270 0.02274 Eigenvalues --- 0.02280 0.02288 0.02299 0.02358 0.02507 Eigenvalues --- 0.02525 0.02769 0.02933 0.03255 0.03867 Eigenvalues --- 0.04912 0.05125 0.05265 0.05557 0.05632 Eigenvalues --- 0.05700 0.05854 0.06389 0.06407 0.06816 Eigenvalues --- 0.08142 0.08213 0.08310 0.09367 0.12508 Eigenvalues --- 0.14444 0.14879 0.15546 0.15976 0.15985 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16109 0.16112 0.16330 0.17114 Eigenvalues --- 0.17789 0.19379 0.20602 0.21947 0.22292 Eigenvalues --- 0.22778 0.23107 0.23358 0.24035 0.24189 Eigenvalues --- 0.24432 0.24733 0.24783 0.24978 0.25134 Eigenvalues --- 0.25286 0.25766 0.25944 0.26878 0.27433 Eigenvalues --- 0.28869 0.29553 0.29714 0.31403 0.31533 Eigenvalues --- 0.32246 0.32721 0.33297 0.34227 0.34516 Eigenvalues --- 0.34568 0.34706 0.34873 0.34932 0.35121 Eigenvalues --- 0.35479 0.35500 0.35507 0.35623 0.35654 Eigenvalues --- 0.35743 0.35789 0.35988 0.36080 0.36308 Eigenvalues --- 0.36878 0.40224 0.40945 0.42127 0.42543 Eigenvalues --- 0.43224 0.43582 0.45013 0.45986 0.46433 Eigenvalues --- 0.46775 0.47030 0.47360 0.47752 0.47894 Eigenvalues --- 0.48105 0.48860 0.50125 0.50506 0.52278 Eigenvalues --- 0.52848 0.53574 0.54837 0.56482 0.61267 Eigenvalues --- 0.63718 0.65131 1.27982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.65135786D-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: 0.50911 0.49089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 0.00000 1.91944 A33 1.90135 0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 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2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 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0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.665163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717596 2.594863 2 9 0 -3.548883 -0.960044 1.777148 3 9 0 -6.994218 -0.946776 -1.385126 4 8 0 -0.814732 0.224326 -1.276509 5 7 0 -2.100897 2.015150 0.698651 6 7 0 1.550643 -1.061465 0.252429 7 7 0 -1.835326 2.723424 -0.423127 8 7 0 -3.641108 3.568940 0.632064 9 7 0 8.615210 1.016017 -1.665436 10 6 0 -1.510279 -0.227867 -0.142811 11 6 0 -0.881166 -1.590432 0.278634 12 6 0 -1.349927 0.812077 0.993760 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814173 -2.562920 -0.903293 15 6 0 0.483996 -1.421569 0.894138 16 6 0 -3.942758 -0.784143 0.493865 17 6 0 -3.470353 -0.264288 -1.768849 18 6 0 2.651109 -0.991324 1.079925 19 6 0 -5.287147 -0.962656 0.219553 20 6 0 -4.810682 -0.434009 -2.097301 21 6 0 -3.184557 2.525717 1.303066 22 6 0 2.406353 -1.310042 2.386944 23 6 0 -5.698078 -0.780114 -1.091664 24 6 0 3.944754 -0.575511 0.504435 25 6 0 -2.785575 3.642715 -0.415862 26 6 0 5.143234 -0.716530 1.213990 27 6 0 3.977277 -0.024079 -0.781764 28 6 0 6.345935 -0.307026 0.661194 29 6 0 5.175262 0.386835 -1.344817 30 6 0 6.365640 0.248591 -0.623062 31 6 0 7.609869 0.672960 -1.200403 32 1 0 -1.538170 -2.008877 1.046688 33 1 0 -0.293299 1.071687 1.084126 34 1 0 -1.708869 0.423951 1.946040 35 1 0 -0.148191 -2.172055 -1.673121 36 1 0 -1.807150 -2.710104 -1.334757 37 1 0 -0.434977 -3.531408 -0.568739 38 1 0 -0.996058 1.174842 -1.371531 39 1 0 -2.754130 -0.000367 -2.537221 40 1 0 -5.985245 -1.232228 1.001566 41 1 0 -5.166319 -0.301485 -3.111711 42 1 0 -3.592539 2.113106 2.214419 43 1 0 3.089859 -1.315488 3.222836 44 1 0 -2.856086 4.391347 -1.191431 45 1 0 5.145767 -1.161702 2.202985 46 1 0 3.049078 0.078139 -1.331589 47 1 0 7.270707 -0.420657 1.215336 48 1 0 5.193845 0.815733 -2.340322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605628 4.266513 6.290415 0.000000 5 N 5.066107 3.480172 6.087670 2.960157 0.000000 6 N 2.560480 5.323553 8.701114 3.096112 4.795666 7 N 5.960104 4.620111 6.403903 2.831142 1.352985 8 N 7.148108 4.672410 5.975291 4.776766 2.188824 9 N 9.352005 12.795365 15.734845 9.471105 11.019170 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390864 3.829409 12 C 3.657727 2.930788 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855215 14 C 3.924684 4.151219 6.406016 2.812122 5.018028 15 C 1.746906 4.154134 7.832251 3.017842 4.304755 16 C 5.227046 1.353844 3.587265 3.733066 3.357146 17 C 6.243278 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239151 9.955441 4.363787 5.636117 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599855 21 C 5.930207 3.536667 5.813613 4.191262 1.341758 22 C 1.716892 5.996598 10.135641 5.113762 5.850003 23 C 7.487790 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610668 11.107177 5.144337 6.580208 25 C 7.092857 5.155319 6.302029 4.038604 2.088036 26 C 4.711249 8.713744 12.414755 6.525729 7.759192 27 C 4.967389 8.004196 11.026746 4.823881 6.579839 28 C 6.084897 9.978938 13.511343 7.437216 8.760300 29 C 6.286412 9.363304 12.242402 5.992588 7.731084 30 C 6.763060 10.272272 13.434859 7.210085 8.749280 31 C 8.194840 11.664058 14.694796 8.436881 9.985332 32 H 2.779297 2.382560 6.067144 3.302696 4.078061 33 H 3.339779 3.899620 7.421167 2.561740 2.075120 34 H 3.325784 2.308597 6.396130 3.350247 2.059509 35 H 4.385402 4.993800 6.960771 2.518773 5.193365 36 H 4.793111 3.972443 5.478827 3.098252 5.152578 37 H 3.834857 4.670280 7.097214 3.840662 5.928395 38 H 5.210816 4.581357 6.362340 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867802 40 H 6.939635 2.571278 2.606877 5.834842 5.072020 41 H 8.342151 5.191410 2.595902 4.751922 5.411329 42 H 5.804317 3.104410 5.821600 4.844614 2.128883 43 H 2.454333 6.803620 11.093145 6.153126 6.663977 44 H 8.041780 6.158719 6.757012 4.640952 3.128744 45 H 4.446546 8.707408 12.660963 7.039567 8.054163 46 H 4.890843 7.367168 10.095599 3.866967 5.864821 47 H 6.788564 10.847585 14.509558 8.485258 9.696755 48 H 7.106886 9.825591 12.351830 6.130616 7.992947 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661720 12.728442 0.000000 10 C 3.196927 2.982340 4.422286 10.314609 0.000000 11 C 2.488813 4.473505 5.861853 10.037636 1.558840 12 C 3.531719 2.428256 3.602863 10.315855 1.548867 13 C 4.647678 3.362944 4.198852 11.763890 1.535951 14 C 3.030250 5.405437 6.924493 10.114490 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505692 4.193468 4.365711 12.868788 2.575219 17 C 5.470965 3.662063 4.526277 12.153629 2.547002 18 C 1.378657 6.015532 7.783867 6.865633 4.403987 19 C 6.838583 5.090707 4.838903 14.168411 3.864707 20 C 6.810388 4.650268 4.984069 13.510872 3.841248 21 C 6.032730 2.199831 1.321740 12.260738 3.532137 22 C 2.313047 6.492857 7.965918 7.770600 4.786520 23 C 7.377648 5.257620 5.110444 14.436949 4.329314 24 C 2.455896 6.719574 8.645118 5.390219 5.504286 25 C 6.432629 1.322165 1.354816 11.766005 4.084402 26 C 3.735008 7.950706 9.791248 4.831918 6.808004 27 C 2.834480 6.439235 8.540988 4.834573 5.528387 28 C 4.871457 8.791610 10.712842 3.509025 7.897644 29 C 4.217421 7.446980 9.579261 3.511681 6.820494 30 C 5.066254 8.568583 10.617677 2.595390 7.904919 31 C 6.467857 9.696405 11.761340 1.159592 9.225350 32 H 3.327041 4.964205 5.975475 10.936029 2.141887 33 H 2.939758 2.716229 4.201007 9.323342 2.162234 34 H 3.962222 3.304016 3.918040 10.953534 2.197181 35 H 2.797712 5.326784 7.104461 9.325291 2.824358 36 H 4.063489 5.509546 6.830680 11.073342 2.769543 37 H 3.273778 6.411326 7.882648 10.187625 3.500153 38 H 3.758191 2.000487 4.091747 9.617072 1.934365 39 H 5.238240 3.568282 4.855003 11.447923 2.707789 40 H 7.574957 5.907518 5.355626 15.011355 4.726909 41 H 7.550669 5.241572 5.596635 13.919701 4.710246 42 H 6.354497 3.227528 2.150735 12.856361 3.920778 43 H 3.355149 7.339163 8.710663 7.736965 5.802738 44 H 7.158014 2.101002 2.148895 11.966961 4.924220 45 H 4.091409 8.409895 10.102274 5.634196 7.118831 46 H 2.460309 5.628521 7.797449 5.654457 4.721712 47 H 5.835834 9.771880 11.632918 3.488634 8.887488 48 H 4.849655 7.531544 9.719650 3.493039 7.131860 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860588 4.490287 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389530 5.883454 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828530 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826775 2.529446 3.452185 6.031664 5.404310 22 C 3.915530 4.533651 6.174229 4.771495 2.436466 23 C 5.073161 5.078433 2.793470 5.202538 6.524792 24 C 4.936654 5.495315 7.011513 5.345922 3.583926 25 C 5.612034 3.472841 4.080531 6.529466 6.168725 26 C 6.158895 6.674300 8.317525 6.586557 4.723122 27 C 5.213672 5.677213 6.993855 5.423880 4.118815 28 C 7.350135 7.783912 9.412276 7.668365 5.971499 29 C 6.574611 6.944629 8.260498 6.690989 5.503746 30 C 7.530688 7.903265 9.389224 7.715752 6.299608 31 C 8.911126 9.225597 10.690013 9.029046 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866755 4.223812 3.053048 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721288 3.771365 3.750355 39 H 3.737023 3.885830 2.128282 3.605528 4.927423 40 H 5.167452 5.066105 3.424095 5.669146 6.472903 41 H 5.614121 5.714872 3.422368 5.378882 7.016230 42 H 4.981466 2.865658 3.744830 6.269344 5.554747 43 H 4.951057 5.404352 7.173266 5.815711 3.496371 44 H 6.468623 4.455867 4.879413 7.253569 7.021093 45 H 6.341204 6.895801 8.601044 6.865367 4.848992 46 H 4.563307 5.029628 6.129374 4.699292 3.712496 47 H 8.288475 8.711146 10.405279 8.628045 6.867637 48 H 7.039483 7.344185 8.494949 7.041067 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159624 6.817211 4.214692 4.792364 22 C 6.646166 7.273232 1.367401 8.000513 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761990 1.475671 9.244406 9.134917 25 C 4.665163 4.190963 7.298577 5.279305 4.852626 26 C 9.114735 9.126649 2.510810 10.480569 10.494041 27 C 8.058032 7.516597 2.481969 9.365528 8.895330 28 C 10.301108 10.112687 3.780918 11.659910 11.493282 29 C 9.374979 8.680463 3.761655 10.664445 10.047841 30 C 10.420035 9.915777 4.270280 11.745832 11.293781 31 C 11.766770 11.134311 5.706053 13.077635 12.501995 32 H 2.754564 3.834601 4.311216 3.979140 4.803562 33 H 4.136552 4.474145 3.595215 5.461187 5.726723 34 H 2.925502 4.168562 4.665037 4.208030 5.167780 35 H 4.584851 3.832166 4.099936 5.608362 4.993951 36 H 3.407933 2.989431 5.353594 4.192832 3.844904 37 H 4.580515 4.618208 4.323661 5.546480 5.574690 38 H 4.000046 2.889826 4.899361 5.051128 4.203154 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387775 4.640406 7.064539 4.038750 5.153892 43 H 7.562229 8.310134 2.211255 8.906089 9.565532 44 H 5.550386 4.731351 8.028786 6.047007 5.284422 45 H 9.255535 9.529866 2.741097 10.621644 10.869815 46 H 7.277471 6.543045 2.667870 8.542947 7.913561 47 H 11.242528 11.148999 4.656681 12.608927 12.527318 48 H 9.698955 8.749934 4.629152 10.934661 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793854 8.835346 0.000000 24 C 7.815530 2.539695 9.776175 0.000000 25 C 2.088440 7.703352 5.338614 7.996106 0.000000 26 C 8.937124 3.036213 11.083957 1.399896 9.193772 27 C 7.882883 3.763272 9.709795 1.399801 7.701651 28 C 9.963268 4.416396 12.180089 2.421224 10.007246 29 C 9.026222 4.946948 10.938710 2.420743 8.650933 30 C 10.005075 5.212046 12.116563 2.794831 9.762569 31 C 11.234754 6.624042 13.387482 4.230629 10.839751 32 H 4.831031 4.224207 4.836035 5.693069 5.969553 33 H 3.243688 3.828588 6.113499 4.583709 3.882215 34 H 2.647355 4.487336 5.156666 5.919511 4.135011 35 H 6.336108 4.873695 5.751246 4.903356 6.507537 36 H 6.022390 5.793518 4.350089 6.404960 6.493073 37 H 6.910326 4.663013 5.961820 5.391759 7.550942 38 H 3.710507 5.645989 5.099918 5.567280 3.194695 39 H 4.616727 7.252120 3.371122 7.379533 4.215828 40 H 4.696478 8.505543 2.160668 9.964101 6.001005 41 H 5.604526 9.412639 2.142998 9.806287 5.337814 42 H 1.080399 6.909010 4.871777 8.183123 3.147900 43 H 7.603201 1.079780 9.804558 2.944166 8.505564 44 H 3.132249 8.544231 5.901769 8.590522 1.080246 45 H 9.154300 2.749588 11.339722 2.161278 9.635713 46 H 7.196544 4.020899 8.792434 2.144873 6.898401 47 H 10.862843 5.081890 13.177284 3.404603 10.968163 48 H 9.294941 5.885242 11.078801 3.404178 8.681389 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724549 4.787491 6.794052 6.022786 6.923398 34 H 6.984834 6.322492 8.189324 7.630360 8.475183 35 H 6.201060 4.735801 7.148499 5.915645 7.027955 36 H 7.666699 6.401572 8.731059 7.638404 8.720945 37 H 6.497545 5.640454 7.608557 6.886923 7.780728 38 H 6.924818 5.149689 7.760977 6.221484 7.457395 39 H 8.772276 6.956582 9.650652 8.027890 9.321813 40 H 11.142446 10.192730 12.370524 11.518846 12.544983 41 H 11.187977 9.439860 12.114737 10.513991 11.810252 42 H 9.236959 8.417053 10.346149 9.618863 10.521076 43 H 2.934376 4.300241 4.263923 5.301912 5.288480 44 H 9.791097 8.146083 10.496862 8.975645 10.125498 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236390 3.322797 0.000000 34 H 9.838749 2.599351 1.779409 0.000000 35 H 8.276779 3.058763 4.259733 4.719459 0.000000 36 H 10.007168 2.497068 4.737582 4.538237 1.776550 37 H 9.099190 2.478859 4.892905 4.857137 1.774753 38 H 8.622247 4.034567 2.556319 3.475373 3.465768 39 H 10.471530 4.284515 4.507677 4.623013 3.500545 40 H 13.903436 4.514609 6.141099 4.682131 6.489100 41 H 12.955062 5.776758 6.575484 6.169366 5.545284 42 H 11.799533 4.751292 3.639657 2.544304 6.733432 43 H 6.629439 5.160917 4.660304 5.261525 5.932038 44 H 11.106876 6.907166 4.771393 5.186528 7.116387 45 H 4.584848 6.835916 5.985257 7.040338 6.638600 46 H 4.601286 5.572673 4.241969 5.787962 3.924608 47 H 2.673355 8.952497 7.710933 9.048761 8.151725 48 H 2.675252 8.047999 6.473106 8.134731 6.157060 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112132 4.660648 2.414699 0.000000 40 H 5.009891 6.209474 6.026406 4.947787 0.000000 41 H 4.499226 6.267751 4.753825 2.497872 4.296042 42 H 6.248810 7.041073 4.525605 5.267617 4.288044 43 H 6.833542 5.631235 6.633602 8.310235 9.343366 44 H 7.179932 8.307801 3.719953 4.594421 6.798932 45 H 7.953378 6.666533 7.480549 9.285830 11.195884 46 H 5.599755 5.074388 4.191357 5.927642 9.422297 47 H 9.703196 8.499250 8.807775 10.712408 13.282493 48 H 7.902950 7.329378 6.275540 7.992190 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055964 0.000000 43 H 10.455581 7.578034 0.000000 44 H 5.572013 4.163240 9.349224 0.000000 45 H 11.632932 9.331800 2.300110 10.314460 0.000000 46 H 8.414613 7.799125 4.763050 7.313985 4.292613 47 H 13.168795 11.199475 4.723375 11.467338 2.457634 48 H 10.448742 9.981452 6.318037 8.882924 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522654270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100912255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2340 1725. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000147 -0.000001731 -0.000001057 2 9 0.000000062 -0.000001225 -0.000000521 3 9 -0.000000106 0.000000881 -0.000000311 4 8 -0.000000103 0.000000854 0.000000222 5 7 -0.000000008 -0.000000542 0.000001578 6 7 -0.000000065 -0.000000226 -0.000000730 7 7 0.000000132 0.000000317 0.000002311 8 7 -0.000000183 -0.000000482 0.000002451 9 7 -0.000000199 0.000001040 0.000000426 10 6 -0.000000042 0.000000128 0.000000029 11 6 -0.000000021 -0.000000201 -0.000000924 12 6 -0.000000003 -0.000000553 0.000000660 13 6 -0.000000141 0.000000203 -0.000000016 14 6 -0.000000028 0.000000582 -0.000001602 15 6 0.000000122 -0.000000562 -0.000000993 16 6 0.000000093 -0.000000328 -0.000000420 17 6 0.000000029 0.000001182 0.000000148 18 6 -0.000000001 -0.000000744 -0.000000679 19 6 0.000000115 -0.000000204 -0.000000330 20 6 -0.000000076 0.000001402 -0.000000099 21 6 0.000000252 -0.000001115 0.000001764 22 6 0.000000080 -0.000001599 -0.000000844 23 6 -0.000000076 0.000000647 -0.000000076 24 6 0.000000059 -0.000000327 -0.000000476 25 6 -0.000000061 0.000000395 0.000002519 26 6 0.000000042 -0.000000782 -0.000000583 27 6 -0.000000081 0.000000483 -0.000000125 28 6 0.000000008 -0.000000502 -0.000000195 29 6 -0.000000234 0.000000873 -0.000000010 30 6 -0.000000180 0.000000336 0.000000068 31 6 0.000000444 0.000001000 -0.000000003 32 1 0.000000058 -0.000000704 -0.000001220 33 1 0.000000000 -0.000000752 0.000000793 34 1 0.000000113 -0.000001301 0.000000348 35 1 -0.000000063 0.000001097 -0.000001374 36 1 -0.000000044 0.000000869 -0.000001667 37 1 -0.000000012 0.000000352 -0.000002269 38 1 0.000000002 0.000000859 0.000000889 39 1 -0.000000104 0.000001712 0.000000169 40 1 0.000000049 -0.000000725 -0.000000531 41 1 -0.000000155 0.000002074 0.000000033 42 1 0.000000030 -0.000001532 0.000001578 43 1 0.000000125 -0.000002153 -0.000000950 44 1 -0.000000046 0.000000808 0.000003109 45 1 0.000000092 -0.000001429 -0.000000917 46 1 -0.000000047 0.000000859 -0.000000011 47 1 0.000000090 -0.000000779 -0.000000506 48 1 -0.000000067 0.000001543 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000110 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 88 DE= 2.09D-11 DEPred=-2.67D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00174 0.00223 0.00312 0.00558 0.00649 Eigenvalues --- 0.00927 0.01074 0.01288 0.01504 0.01572 Eigenvalues --- 0.01802 0.01866 0.02001 0.02101 0.02113 Eigenvalues --- 0.02153 0.02165 0.02183 0.02204 0.02210 Eigenvalues --- 0.02215 0.02225 0.02242 0.02271 0.02274 Eigenvalues --- 0.02279 0.02289 0.02309 0.02356 0.02516 Eigenvalues --- 0.02530 0.02850 0.02964 0.03240 0.03871 Eigenvalues --- 0.04882 0.05148 0.05236 0.05565 0.05632 Eigenvalues --- 0.05699 0.05843 0.06345 0.06389 0.07015 Eigenvalues --- 0.08130 0.08208 0.08314 0.09379 0.12587 Eigenvalues --- 0.14238 0.14865 0.15510 0.15967 0.15979 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16025 0.16096 0.16112 0.16342 0.17083 Eigenvalues --- 0.17680 0.19392 0.20585 0.21924 0.22281 Eigenvalues --- 0.22777 0.23000 0.23333 0.23964 0.24140 Eigenvalues --- 0.24418 0.24681 0.24795 0.24978 0.25142 Eigenvalues --- 0.25261 0.25771 0.25949 0.26849 0.27415 Eigenvalues --- 0.28796 0.29638 0.29716 0.31382 0.31521 Eigenvalues --- 0.32335 0.32636 0.33297 0.34204 0.34518 Eigenvalues --- 0.34566 0.34700 0.34859 0.34927 0.35111 Eigenvalues --- 0.35477 0.35498 0.35506 0.35616 0.35650 Eigenvalues --- 0.35737 0.35804 0.35982 0.36082 0.36324 Eigenvalues --- 0.36924 0.40463 0.40884 0.42168 0.42534 Eigenvalues --- 0.43182 0.43553 0.44880 0.45976 0.46421 Eigenvalues --- 0.46755 0.47142 0.47261 0.47741 0.47895 Eigenvalues --- 0.48095 0.48848 0.50049 0.50638 0.52228 Eigenvalues --- 0.52882 0.53560 0.54902 0.56551 0.61246 Eigenvalues --- 0.63769 0.65308 1.27987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.82172735D-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: 0.37255 0.62745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 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0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000018 0.000004 NO Predicted change in Energy=-4.617485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717577 2.594871 2 9 0 -3.548890 -0.960065 1.777142 3 9 0 -6.994211 -0.946784 -1.385147 4 8 0 -0.814729 0.224339 -1.276494 5 7 0 -2.100909 2.015151 0.698665 6 7 0 1.550646 -1.061460 0.252433 7 7 0 -1.835322 2.723437 -0.423103 8 7 0 -3.641132 3.568929 0.632058 9 7 0 8.615216 1.015985 -1.665459 10 6 0 -1.510280 -0.227861 -0.142802 11 6 0 -0.881164 -1.590425 0.278641 12 6 0 -1.349939 0.812080 0.993774 13 6 0 -2.997592 -0.431977 -0.467432 14 6 0 -0.814169 -2.562911 -0.903287 15 6 0 0.483999 -1.421559 0.894144 16 6 0 -3.942759 -0.784155 0.493859 17 6 0 -3.470347 -0.264276 -1.768848 18 6 0 2.651113 -0.991316 1.079927 19 6 0 -5.287147 -0.962672 0.219539 20 6 0 -4.810674 -0.434000 -2.097308 21 6 0 -3.184587 2.525704 1.303060 22 6 0 2.406357 -1.310025 2.386948 23 6 0 -5.698072 -0.780119 -1.091678 24 6 0 3.944758 -0.575510 0.504433 25 6 0 -2.785578 3.642720 -0.415850 26 6 0 5.143237 -0.716520 1.213989 27 6 0 3.977282 -0.024093 -0.781773 28 6 0 6.345939 -0.307025 0.661189 29 6 0 5.175268 0.386813 -1.344831 30 6 0 6.365645 0.248575 -0.623074 31 6 0 7.609875 0.672936 -1.200421 32 1 0 -1.538166 -2.008872 1.046695 33 1 0 -0.293312 1.071692 1.084151 34 1 0 -1.708888 0.423949 1.946051 35 1 0 -0.148189 -2.172043 -1.673115 36 1 0 -1.807146 -2.710098 -1.334750 37 1 0 -0.434970 -3.531398 -0.568735 38 1 0 -0.996050 1.174856 -1.371510 39 1 0 -2.754123 -0.000344 -2.537215 40 1 0 -5.985247 -1.232255 1.001547 41 1 0 -5.166308 -0.301467 -3.111718 42 1 0 -3.592584 2.113083 2.214402 43 1 0 3.089864 -1.315469 3.222839 44 1 0 -2.856079 4.391359 -1.191414 45 1 0 5.145771 -1.161680 2.202990 46 1 0 3.049083 0.078119 -1.331600 47 1 0 7.270711 -0.420650 1.215332 48 1 0 5.193850 0.815698 -2.340341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605619 4.266514 6.290416 0.000000 5 N 5.066101 3.480183 6.087671 2.960155 0.000000 6 N 2.560480 5.323559 8.701114 3.096109 4.795676 7 N 5.960090 4.620128 6.403920 2.831144 1.352985 8 N 7.148107 4.672421 5.975276 4.776757 2.188824 9 N 9.352006 12.795380 15.734841 9.471107 11.019199 10 C 3.850971 2.894518 5.668666 1.404825 2.467390 11 C 2.836695 3.124039 6.368030 2.390863 3.829410 12 C 3.657722 2.930792 6.372650 2.405412 1.448594 13 C 5.008646 2.370848 4.132818 2.418723 2.855216 14 C 3.924688 4.151206 6.406010 2.812125 5.018028 15 C 1.746906 4.154137 7.832253 3.017837 4.304757 16 C 5.227051 1.353844 3.587265 3.733066 3.357153 17 C 6.243280 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239160 9.955442 4.363782 5.636126 19 C 6.532835 2.334024 2.342933 4.863088 4.387380 20 C 7.389346 4.108552 2.353286 4.132157 4.599851 21 C 5.930209 3.536673 5.813593 4.191254 1.341758 22 C 1.716892 5.996608 10.135646 5.113754 5.850004 23 C 7.487796 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610678 11.107177 5.144334 6.580223 25 C 7.092848 5.155336 6.302037 4.038599 2.088036 26 C 4.711249 8.713755 12.414756 6.525725 7.759204 27 C 4.967389 8.004208 11.026743 4.823882 6.579864 28 C 6.084897 9.978950 13.511343 7.437213 8.760317 29 C 6.286413 9.363318 12.242398 5.992589 7.731113 30 C 6.763061 10.272285 13.434857 7.210084 8.749304 31 C 8.194841 11.664073 14.694792 8.436882 9.985359 32 H 2.779298 2.382553 6.067150 3.302696 4.078060 33 H 3.339765 3.899622 7.421166 2.561743 2.075120 34 H 3.325786 2.308599 6.396126 3.350248 2.059509 35 H 4.385405 4.993789 6.960761 2.518775 5.193366 36 H 4.793114 3.972425 5.478819 3.098258 5.152577 37 H 3.834863 4.670266 7.097211 3.840664 5.928395 38 H 5.210801 4.581363 6.362348 0.972311 2.492475 39 H 6.448017 4.490700 4.494592 2.324037 3.867793 40 H 6.939643 2.571278 2.606877 5.834843 5.072028 41 H 8.342155 5.191410 2.595902 4.751921 5.411322 42 H 5.804326 3.104407 5.821563 4.844604 2.128883 43 H 2.454332 6.803631 11.093152 6.153117 6.663978 44 H 8.041768 6.158738 6.757029 4.640948 3.128744 45 H 4.446546 8.707417 12.660966 7.039561 8.054168 46 H 4.890844 7.367180 10.095595 3.866970 5.864852 47 H 6.788565 10.847597 14.509559 8.485255 9.696769 48 H 7.106886 9.825605 12.351825 6.130620 7.992982 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609352 10.661734 12.728479 0.000000 10 C 3.196930 2.982345 4.422279 10.314616 0.000000 11 C 2.488813 4.473508 5.861849 10.037636 1.558840 12 C 3.531732 2.428256 3.602863 10.315882 1.548867 13 C 4.647679 3.362957 4.198842 11.763893 1.535951 14 C 3.030246 5.405443 6.924484 10.114480 2.552522 15 C 1.295839 4.929034 6.479997 8.866221 2.545058 16 C 5.505695 4.193485 4.365710 12.868795 2.575219 17 C 5.470964 3.662072 4.526255 12.153625 2.547002 18 C 1.378657 6.015528 7.783879 6.865634 4.403989 19 C 6.838585 5.090726 4.838899 14.168415 3.864707 20 C 6.810387 4.650279 4.984046 13.510865 3.841248 21 C 6.032743 2.199831 1.321740 12.260779 3.532130 22 C 2.313047 6.492846 7.965925 7.770602 4.786519 23 C 7.377649 5.257637 5.110430 14.436947 4.329314 24 C 2.455896 6.719575 8.645137 5.390219 5.504290 25 C 6.432632 1.322165 1.354816 11.766026 4.084402 26 C 3.735008 7.950702 9.791265 4.831918 6.808007 27 C 2.834479 6.439249 8.541016 4.834573 5.528394 28 C 4.871457 8.791611 10.712864 3.509026 7.897648 29 C 4.217420 7.446997 9.579293 3.511681 6.820502 30 C 5.066253 8.568593 10.617707 2.595390 7.904925 31 C 6.467856 9.696417 11.761374 1.159592 9.225357 32 H 3.327041 4.964208 5.975472 10.936028 2.141888 33 H 2.939774 2.716224 4.201010 9.323376 2.162235 34 H 3.962239 3.304016 3.918041 10.953567 2.197181 35 H 2.797708 5.326788 7.104452 9.325280 2.824357 36 H 4.063486 5.509555 6.830668 11.073332 2.769543 37 H 3.273771 6.411331 7.882641 10.187608 3.500153 38 H 3.758186 2.000489 4.091739 9.617073 1.934366 39 H 5.238237 3.568284 4.854976 11.447915 2.707789 40 H 7.574960 5.907538 5.355630 15.011363 4.726909 41 H 7.550666 5.241581 5.596605 13.919689 4.710246 42 H 6.354515 3.227528 2.150735 12.856412 3.920767 43 H 3.355149 7.339149 8.710672 7.736967 5.802736 44 H 7.158013 2.101002 2.148895 11.966974 4.924221 45 H 4.091411 8.409884 10.102285 5.634196 7.118832 46 H 2.460308 5.628542 7.797480 5.654457 4.721722 47 H 5.835834 9.771877 11.632939 3.488634 8.887491 48 H 4.849654 7.531569 9.719689 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860578 4.490289 17 C 3.557353 3.645100 1.394742 3.617762 4.905883 18 C 3.671235 4.389542 5.883456 4.290831 2.217207 19 C 4.450871 4.387571 2.448597 4.881499 5.828532 20 C 4.735346 4.804600 2.437983 4.682948 6.160975 21 C 4.826770 2.529446 3.452171 6.031654 5.404315 22 C 3.915531 4.533655 6.174231 4.771495 2.436466 23 C 5.073162 5.078431 2.793471 5.202533 6.524794 24 C 4.936654 5.495333 7.011515 5.345917 3.583926 25 C 5.612034 3.472841 4.080535 6.529465 6.168722 26 C 6.158896 6.674313 8.317527 6.586555 4.723122 27 C 5.213671 5.677239 6.993858 5.423870 4.118814 28 C 7.350135 7.783929 9.412278 7.668361 5.971499 29 C 6.574610 6.944657 8.260501 6.690978 5.503746 30 C 7.530687 7.903289 9.389227 7.715744 6.299608 31 C 8.911126 9.225623 10.690017 9.029037 7.717008 32 H 1.093918 2.827720 2.628518 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175110 2.618513 34 H 2.742824 1.089183 2.866752 4.223811 3.053057 35 H 2.164460 4.178695 3.549732 1.090386 2.748401 36 H 2.171207 4.246975 2.712791 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222263 2.418969 2.721294 3.771369 3.750347 39 H 3.737028 3.885826 2.128282 3.605536 4.927423 40 H 5.167450 5.066107 3.424095 5.669134 6.472906 41 H 5.614126 5.714868 3.422368 5.378885 7.016231 42 H 4.981460 2.865658 3.744807 6.269330 5.554755 43 H 4.951057 5.404354 7.173269 5.815712 3.496371 44 H 6.468624 4.455866 4.879420 7.253571 7.021088 45 H 6.341205 6.895809 8.601045 6.865369 4.848993 46 H 4.563305 5.029658 6.129377 4.699278 3.712496 47 H 8.288475 8.711161 10.405281 8.628042 6.867637 48 H 7.039481 7.344217 8.494952 7.041053 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790904 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490673 4.159600 6.817228 4.214682 4.792338 22 C 6.646172 7.273232 1.367401 8.000520 8.541751 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761988 1.475671 9.244410 9.134915 25 C 4.665176 4.190958 7.298578 5.279318 4.852624 26 C 9.114740 9.126647 2.510811 10.480574 10.494039 27 C 8.058038 7.516594 2.481969 9.365532 8.895326 28 C 10.301115 10.112685 3.780918 11.659915 11.493278 29 C 9.374986 8.680459 3.761655 10.664449 10.047835 30 C 10.420041 9.915773 4.270280 11.745836 11.293776 31 C 11.766777 11.134307 5.706053 13.077639 12.501989 32 H 2.754565 3.834609 4.311216 3.979143 4.803570 33 H 4.136553 4.474144 3.595227 5.461187 5.726722 34 H 2.925501 4.168557 4.665056 4.208027 5.167775 35 H 4.584841 3.832163 4.099933 5.608351 4.993946 36 H 3.407918 2.989436 5.353592 4.192817 3.844905 37 H 4.580506 4.618212 4.323657 5.546472 5.574693 38 H 4.000052 2.889831 4.899351 5.051136 4.203160 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387754 4.640373 7.064564 4.038723 5.153854 43 H 7.562236 8.310134 2.211255 8.906098 9.565534 44 H 5.550402 4.731352 8.028782 6.047026 5.284427 45 H 9.255540 9.529865 2.741097 10.621650 10.869814 46 H 7.277477 6.543042 2.667870 8.542950 7.913555 47 H 11.242534 11.148996 4.656681 12.608932 12.527315 48 H 9.698961 8.749930 4.629152 10.934664 10.085203 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793834 8.835351 0.000000 24 C 7.815554 2.539696 9.776175 0.000000 25 C 2.088440 7.703347 5.338621 7.996112 0.000000 26 C 8.937148 3.036213 11.083959 1.399896 9.193773 27 C 7.882915 3.763273 9.709794 1.399801 7.701668 28 C 9.963296 4.416397 12.180089 2.421225 10.007253 29 C 9.026259 4.946949 10.938708 2.420743 8.650954 30 C 10.005110 5.212047 12.116562 2.794831 9.762584 31 C 11.234793 6.624043 13.387481 4.230629 10.839770 32 H 4.831026 4.224208 4.836041 5.693069 5.969554 33 H 3.243692 3.828586 6.113498 4.583731 3.882213 34 H 2.647357 4.487349 5.156662 5.919535 4.135012 35 H 6.336099 4.873695 5.751237 4.903351 6.507534 36 H 6.022375 5.793518 4.350082 6.404955 6.493073 37 H 6.910318 4.663014 5.961816 5.391751 7.550941 38 H 3.710499 5.645974 5.099926 5.567273 3.194691 39 H 4.616701 7.252117 3.371122 7.379528 4.215815 40 H 4.696473 8.505551 2.160668 9.964107 6.001023 41 H 5.604496 9.412639 2.142998 9.806282 5.337808 42 H 1.080399 6.909033 4.871741 8.183156 3.147900 43 H 7.603216 1.079780 9.804564 2.944167 8.505558 44 H 3.132249 8.544220 5.901784 8.590522 1.080246 45 H 9.154318 2.749588 11.339725 2.161278 9.635708 46 H 7.196579 4.020900 8.792432 2.144873 6.898424 47 H 10.862870 5.081890 13.177285 3.404603 10.968167 48 H 9.294983 5.885243 11.078798 3.404178 8.681417 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518570 8.387755 33 H 5.724564 4.787525 6.794072 6.022822 6.923428 34 H 6.984855 6.322522 8.189349 7.630392 8.475213 35 H 6.201058 4.735788 7.148495 5.915632 7.027945 36 H 7.666697 6.401563 8.731055 7.638393 8.720937 37 H 6.497541 5.640438 7.608549 6.886905 7.780714 38 H 6.924808 5.149689 7.760969 6.221486 7.457393 39 H 8.772271 6.956576 9.650646 8.027883 9.321805 40 H 11.142453 10.192735 12.370531 11.518852 12.544990 41 H 11.187973 9.439852 12.114730 10.513981 11.810243 42 H 9.236994 8.417093 10.346189 9.618907 10.521121 43 H 2.934376 4.300242 4.263923 5.301914 5.288481 44 H 9.791091 8.146094 10.496861 8.975659 10.125505 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236422 3.322791 0.000000 34 H 9.838781 2.599347 1.779409 0.000000 35 H 8.276769 3.058763 4.259741 4.719461 0.000000 36 H 10.007159 2.497068 4.737584 4.538233 1.776550 37 H 9.099174 2.478859 4.892906 4.857137 1.774753 38 H 8.622247 4.034567 2.556316 3.475372 3.465771 39 H 10.471522 4.284524 4.507675 4.623009 3.500547 40 H 13.903443 4.514609 6.141100 4.682130 6.489087 41 H 12.955051 5.776768 6.575482 6.169360 5.545281 42 H 11.799581 4.751283 3.639664 2.544307 6.733420 43 H 6.629441 5.160918 4.660301 5.261538 5.932038 44 H 11.106887 6.907169 4.771390 5.186528 7.116385 45 H 4.584848 6.835917 5.985263 7.040354 6.638602 46 H 4.601286 5.572672 4.242009 5.787994 3.924591 47 H 2.673355 8.952497 7.710950 9.048784 8.151723 48 H 2.675252 8.047997 6.473147 8.134766 6.157043 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968891 4.807088 0.000000 39 H 3.112145 4.660657 2.414701 0.000000 40 H 5.009873 6.209462 6.026414 4.947787 0.000000 41 H 4.499232 6.267757 4.753830 2.497872 4.296042 42 H 6.248787 7.041061 4.525596 5.267585 4.288022 43 H 6.833543 5.631237 6.633585 8.310232 9.343377 44 H 7.179937 8.307802 3.719950 4.594413 6.798956 45 H 7.953379 6.666535 7.480536 9.285825 11.195892 46 H 5.599743 5.074367 4.191364 5.927635 9.422301 47 H 9.703194 8.499245 8.807766 10.712402 13.282500 48 H 7.902936 7.329356 6.275548 7.992181 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055924 0.000000 43 H 10.455581 7.578062 0.000000 44 H 5.572014 4.163240 9.349211 0.000000 45 H 11.632929 9.331830 2.300108 10.314447 0.000000 46 H 8.414604 7.799163 4.763052 7.314002 4.292613 47 H 13.168789 11.199514 4.723375 11.467333 2.457634 48 H 10.448730 9.981499 6.318039 8.882947 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518963340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097221206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2415 672. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000091 -0.000001772 -0.000001120 2 9 0.000000102 -0.000001200 -0.000000374 3 9 -0.000000019 0.000000900 -0.000000258 4 8 -0.000000039 0.000000849 0.000000283 5 7 -0.000000012 -0.000000491 0.000001356 6 7 0.000000067 -0.000000160 -0.000000666 7 7 -0.000000038 0.000000316 0.000001787 8 7 0.000000121 -0.000000458 0.000002651 9 7 -0.000000072 0.000001131 0.000000401 10 6 0.000000036 0.000000047 -0.000000076 11 6 0.000000033 -0.000000163 -0.000000989 12 6 0.000000077 -0.000000774 0.000000660 13 6 0.000000047 0.000000346 -0.000000115 14 6 -0.000000025 0.000000584 -0.000001607 15 6 0.000000002 -0.000000609 -0.000000868 16 6 0.000000006 -0.000000360 -0.000000222 17 6 -0.000000133 0.000001146 -0.000000032 18 6 0.000000108 -0.000000732 -0.000000720 19 6 -0.000000072 -0.000000162 -0.000000412 20 6 -0.000000090 0.000001346 0.000000020 21 6 -0.000000070 -0.000000735 0.000002006 22 6 0.000000110 -0.000001580 -0.000000969 23 6 -0.000000017 0.000000709 -0.000000299 24 6 0.000000004 -0.000000356 -0.000000486 25 6 -0.000000012 0.000000107 0.000002635 26 6 -0.000000026 -0.000000819 -0.000000676 27 6 -0.000000019 0.000000496 -0.000000026 28 6 0.000000020 -0.000000450 -0.000000405 29 6 -0.000000070 0.000000904 0.000000124 30 6 -0.000000043 0.000000424 -0.000000022 31 6 -0.000000024 0.000000798 0.000000191 32 1 0.000000021 -0.000000738 -0.000001182 33 1 0.000000075 -0.000000728 0.000000788 34 1 0.000000050 -0.000001336 0.000000458 35 1 -0.000000058 0.000001101 -0.000001375 36 1 -0.000000054 0.000000863 -0.000001669 37 1 -0.000000008 0.000000368 -0.000002274 38 1 -0.000000084 0.000000908 0.000000900 39 1 -0.000000109 0.000001654 0.000000177 40 1 0.000000050 -0.000000689 -0.000000500 41 1 -0.000000105 0.000002035 0.000000106 42 1 0.000000092 -0.000001505 0.000001642 43 1 0.000000129 -0.000002148 -0.000000925 44 1 -0.000000066 0.000000751 0.000003116 45 1 0.000000105 -0.000001477 -0.000000913 46 1 -0.000000056 0.000000891 -0.000000013 47 1 0.000000066 -0.000000809 -0.000000511 48 1 -0.000000089 0.000001576 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000045 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 89 DE= -3.77D-11 DEPred=-4.62D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00138 0.00313 0.00368 0.00429 0.00604 Eigenvalues --- 0.00837 0.01071 0.01269 0.01502 0.01567 Eigenvalues --- 0.01813 0.01869 0.02018 0.02100 0.02108 Eigenvalues --- 0.02152 0.02164 0.02182 0.02204 0.02211 Eigenvalues --- 0.02214 0.02224 0.02244 0.02270 0.02273 Eigenvalues --- 0.02279 0.02288 0.02311 0.02362 0.02504 Eigenvalues --- 0.02527 0.02778 0.02931 0.03236 0.03868 Eigenvalues --- 0.04913 0.05122 0.05261 0.05552 0.05632 Eigenvalues --- 0.05699 0.05820 0.06353 0.06401 0.06829 Eigenvalues --- 0.08138 0.08227 0.08305 0.09371 0.12513 Eigenvalues --- 0.14567 0.14833 0.15532 0.15984 0.15988 Eigenvalues --- 0.16000 0.16000 0.16004 0.16011 0.16015 Eigenvalues --- 0.16026 0.16112 0.16134 0.16321 0.17120 Eigenvalues --- 0.17792 0.19387 0.20498 0.21964 0.22291 Eigenvalues --- 0.22799 0.23109 0.23388 0.24041 0.24151 Eigenvalues --- 0.24410 0.24753 0.24788 0.24980 0.25140 Eigenvalues --- 0.25323 0.25774 0.25947 0.26879 0.27431 Eigenvalues --- 0.28858 0.29521 0.29761 0.31396 0.31593 Eigenvalues --- 0.32305 0.32913 0.33301 0.34234 0.34517 Eigenvalues --- 0.34567 0.34706 0.34856 0.34927 0.35131 Eigenvalues --- 0.35486 0.35504 0.35512 0.35628 0.35662 Eigenvalues --- 0.35741 0.35798 0.35991 0.36080 0.36328 Eigenvalues --- 0.36907 0.40360 0.40911 0.42153 0.42544 Eigenvalues --- 0.43224 0.43572 0.45096 0.46013 0.46473 Eigenvalues --- 0.46786 0.47048 0.47389 0.47742 0.47930 Eigenvalues --- 0.48150 0.48973 0.50119 0.50470 0.52249 Eigenvalues --- 0.52829 0.53551 0.54795 0.56480 0.61250 Eigenvalues --- 0.63740 0.65145 1.28119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.67877088D-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: 0.72774 0.27226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 0.00000 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D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93291 0.00000 0.00000 -0.00000 -0.00000 -2.93291 D90 0.21052 0.00000 0.00000 -0.00000 -0.00000 0.21051 D91 0.22426 0.00000 0.00000 -0.00000 0.00000 0.22426 D92 -2.91550 0.00000 0.00000 -0.00000 0.00000 -2.91550 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 -0.00000 0.00000 0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 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 0.000006 0.000004 NO Predicted change in Energy=-6.561702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717584 2.594867 2 9 0 -3.548886 -0.960058 1.777144 3 9 0 -6.994214 -0.946780 -1.385137 4 8 0 -0.814730 0.224336 -1.276500 5 7 0 -2.100905 2.015150 0.698660 6 7 0 1.550645 -1.061462 0.252431 7 7 0 -1.835325 2.723433 -0.423112 8 7 0 -3.641126 3.568931 0.632061 9 7 0 8.615215 1.015994 -1.665450 10 6 0 -1.510279 -0.227862 -0.142806 11 6 0 -0.881164 -1.590427 0.278637 12 6 0 -1.349935 0.812079 0.993768 13 6 0 -2.997593 -0.431977 -0.467433 14 6 0 -0.814170 -2.562913 -0.903291 15 6 0 0.483998 -1.421562 0.894141 16 6 0 -3.942758 -0.784151 0.493861 17 6 0 -3.470350 -0.264279 -1.768848 18 6 0 2.651112 -0.991319 1.079926 19 6 0 -5.287146 -0.962666 0.219545 20 6 0 -4.810678 -0.434002 -2.097304 21 6 0 -3.184577 2.525707 1.303063 22 6 0 2.406356 -1.310031 2.386947 23 6 0 -5.698074 -0.780116 -1.091671 24 6 0 3.944757 -0.575511 0.504434 25 6 0 -2.785581 3.642717 -0.415854 26 6 0 5.143236 -0.716522 1.213991 27 6 0 3.977281 -0.024091 -0.781771 28 6 0 6.345938 -0.307023 0.661193 29 6 0 5.175267 0.386817 -1.344827 30 6 0 6.365644 0.248580 -0.623069 31 6 0 7.609874 0.672942 -1.200414 32 1 0 -1.538167 -2.008874 1.046691 33 1 0 -0.293307 1.071691 1.084141 34 1 0 -1.708880 0.423949 1.946047 35 1 0 -0.148189 -2.172045 -1.673119 36 1 0 -1.807146 -2.710099 -1.334755 37 1 0 -0.434971 -3.531400 -0.568739 38 1 0 -0.996054 1.174853 -1.371518 39 1 0 -2.754127 -0.000351 -2.537217 40 1 0 -5.985245 -1.232246 1.001555 41 1 0 -5.166314 -0.301472 -3.111714 42 1 0 -3.592568 2.113089 2.214409 43 1 0 3.089861 -1.315476 3.222838 44 1 0 -2.856086 4.391353 -1.191420 45 1 0 5.145769 -1.161684 2.202991 46 1 0 3.049083 0.078121 -1.331598 47 1 0 7.270709 -0.420649 1.215336 48 1 0 5.193850 0.815705 -2.340336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605623 4.266513 6.290416 0.000000 5 N 5.066103 3.480178 6.087669 2.960156 0.000000 6 N 2.560480 5.323556 8.701115 3.096112 4.795673 7 N 5.960095 4.620121 6.403912 2.831143 1.352985 8 N 7.148107 4.672415 5.975277 4.776760 2.188824 9 N 9.352006 12.795374 15.734845 9.471108 11.019191 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368029 2.390864 3.829409 12 C 3.657723 2.930790 6.372650 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855215 14 C 3.924687 4.151211 6.406013 2.812124 5.018028 15 C 1.746906 4.154134 7.832252 3.017840 4.304757 16 C 5.227048 1.353844 3.587265 3.733066 3.357149 17 C 6.243279 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239155 9.955442 4.363785 5.636123 19 C 6.532831 2.334024 2.342933 4.863088 4.387376 20 C 7.389344 4.108552 2.353285 4.132157 4.599851 21 C 5.930207 3.536669 5.813597 4.191256 1.341758 22 C 1.716892 5.996602 10.135644 5.113758 5.850004 23 C 7.487793 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610673 11.107178 5.144337 6.580219 25 C 7.092851 5.155328 6.302030 4.038600 2.088036 26 C 4.711249 8.713749 12.414756 6.525728 7.759200 27 C 4.967389 8.004203 11.026745 4.823883 6.579858 28 C 6.084897 9.978945 13.511343 7.437215 8.760311 29 C 6.286413 9.363312 12.242401 5.992590 7.731106 30 C 6.763061 10.272280 13.434859 7.210086 8.749297 31 C 8.194841 11.664067 14.694795 8.436883 9.985351 32 H 2.779298 2.382554 6.067147 3.302696 4.078060 33 H 3.339771 3.899621 7.421166 2.561741 2.075120 34 H 3.325784 2.308598 6.396127 3.350247 2.059509 35 H 4.385404 4.993793 6.960766 2.518774 5.193365 36 H 4.793112 3.972432 5.478823 3.098256 5.152577 37 H 3.834861 4.670271 7.097213 3.840664 5.928395 38 H 5.210807 4.581361 6.362345 0.972311 2.492475 39 H 6.448017 4.490700 4.494591 2.324037 3.867796 40 H 6.939638 2.571278 2.606877 5.834843 5.072023 41 H 8.342153 5.191410 2.595902 4.751922 5.411323 42 H 5.804321 3.104406 5.821574 4.844607 2.128884 43 H 2.454332 6.803625 11.093148 6.153121 6.663978 44 H 8.041772 6.158729 6.757018 4.640949 3.128744 45 H 4.446546 8.707412 12.660964 7.039564 8.054165 46 H 4.890844 7.367176 10.095598 3.866971 5.864845 47 H 6.788565 10.847591 14.509559 8.485257 9.696764 48 H 7.106886 9.825600 12.351829 6.130620 7.992974 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609352 10.661733 12.728470 0.000000 10 C 3.196930 2.982343 4.422281 10.314614 0.000000 11 C 2.488813 4.473507 5.861849 10.037636 1.558840 12 C 3.531728 2.428256 3.602863 10.315873 1.548867 13 C 4.647679 3.362951 4.198843 11.763893 1.535951 14 C 3.030248 5.405440 6.924486 10.114483 2.552522 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505694 4.193478 4.365707 12.868793 2.575219 17 C 5.470966 3.662067 4.526260 12.153628 2.547002 18 C 1.378657 6.015531 7.783876 6.865634 4.403988 19 C 6.838584 5.090717 4.838897 14.168414 3.864707 20 C 6.810389 4.650273 4.984050 13.510869 3.841248 21 C 6.032739 2.199831 1.321740 12.260767 3.532132 22 C 2.313047 6.492851 7.965923 7.770602 4.786519 23 C 7.377649 5.257629 5.110431 14.436949 4.329314 24 C 2.455896 6.719577 8.645132 5.390219 5.504289 25 C 6.432632 1.322165 1.354816 11.766024 4.084401 26 C 3.735008 7.950705 9.791260 4.831918 6.808006 27 C 2.834479 6.439248 8.541011 4.834573 5.528392 28 C 4.871457 8.791612 10.712858 3.509026 7.897647 29 C 4.217420 7.446995 9.579286 3.511681 6.820500 30 C 5.066253 8.568593 10.617699 2.595391 7.904924 31 C 6.467857 9.696417 11.761366 1.159592 9.225355 32 H 3.327041 4.964207 5.975472 10.936028 2.141887 33 H 2.939769 2.716226 4.201009 9.323365 2.162234 34 H 3.962232 3.304016 3.918041 10.953555 2.197181 35 H 2.797710 5.326786 7.104454 9.325284 2.824357 36 H 4.063487 5.509551 6.830671 11.073335 2.769543 37 H 3.273773 6.411329 7.882643 10.187612 3.500153 38 H 3.758189 2.000488 4.091741 9.617075 1.934365 39 H 5.238240 3.568282 4.854983 11.447920 2.707789 40 H 7.574958 5.907529 5.355625 15.011360 4.726909 41 H 7.550668 5.241575 5.596612 13.919696 4.710246 42 H 6.354508 3.227528 2.150735 12.856395 3.920771 43 H 3.355149 7.339155 8.710669 7.736967 5.802737 44 H 7.158015 2.101002 2.148895 11.966976 4.924220 45 H 4.091411 8.409888 10.102280 5.634197 7.118831 46 H 2.460307 5.628540 7.797474 5.654458 4.721720 47 H 5.835834 9.771879 11.632932 3.488634 8.887490 48 H 4.849654 7.531566 9.719681 3.493039 7.131867 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860582 4.490288 17 C 3.557351 3.645101 1.394742 3.617762 4.905883 18 C 3.671235 4.389537 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828531 20 C 4.735345 4.804601 2.437983 4.682949 6.160975 21 C 4.826771 2.529446 3.452175 6.031657 5.404313 22 C 3.915530 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078431 2.793470 5.202536 6.524793 24 C 4.936654 5.495327 7.011515 5.345918 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168723 26 C 6.158896 6.674308 8.317526 6.586556 4.723122 27 C 5.213671 5.677231 6.993858 5.423872 4.118814 28 C 7.350135 7.783923 9.412278 7.668363 5.971499 29 C 6.574610 6.944648 8.260501 6.690980 5.503746 30 C 7.530687 7.903281 9.389227 7.715746 6.299608 31 C 8.911126 9.225615 10.690017 9.029040 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742823 1.089183 2.866753 4.223811 3.053053 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721292 3.771367 3.750351 39 H 3.737026 3.885828 2.128282 3.605534 4.927424 40 H 5.167450 5.066106 3.424095 5.669139 6.472904 41 H 5.614124 5.714869 3.422368 5.378885 7.016231 42 H 4.981461 2.865658 3.744814 6.269334 5.554751 43 H 4.951056 5.404353 7.173267 5.815712 3.496371 44 H 6.468623 4.455866 4.879415 7.253569 7.021090 45 H 6.341205 6.895805 8.601045 6.865369 4.848993 46 H 4.563305 5.029650 6.129377 4.699280 3.712495 47 H 8.288476 8.711155 10.405280 8.628044 6.867637 48 H 7.039481 7.344208 8.494952 7.041056 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790906 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159607 6.817223 4.214683 4.792345 22 C 6.646169 7.273232 1.367401 8.000516 8.541751 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890281 7.761990 1.475671 9.244408 9.134917 25 C 4.665168 4.190957 7.298580 5.279310 4.852621 26 C 9.114737 9.126649 2.510811 10.480571 10.494041 27 C 8.058036 7.516597 2.481969 9.365531 8.895329 28 C 10.301112 10.112687 3.780918 11.659913 11.493281 29 C 9.374984 8.680462 3.761655 10.664448 10.047839 30 C 10.420039 9.915776 4.270280 11.745835 11.293780 31 C 11.766775 11.134310 5.706053 13.077639 12.501994 32 H 2.754564 3.834606 4.311216 3.979141 4.803566 33 H 4.136553 4.474144 3.595223 5.461187 5.726722 34 H 2.925501 4.168559 4.665048 4.208028 5.167777 35 H 4.584845 3.832165 4.099934 5.608356 4.993949 36 H 3.407924 2.989435 5.353593 4.192824 3.844906 37 H 4.580509 4.618211 4.323658 5.546475 5.574693 38 H 4.000050 2.889829 4.899356 5.051133 4.203158 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387760 4.640383 7.064555 4.038731 5.153866 43 H 7.562232 8.310134 2.211255 8.906093 9.565533 44 H 5.550393 4.731348 8.028786 6.047015 5.284421 45 H 9.255537 9.529866 2.741097 10.621647 10.869815 46 H 7.277476 6.543045 2.667870 8.542950 7.913559 47 H 11.242531 11.148998 4.656681 12.608930 12.527317 48 H 9.698960 8.749933 4.629152 10.934664 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793838 8.835348 0.000000 24 C 7.815547 2.539696 9.776176 0.000000 25 C 2.088440 7.703350 5.338614 7.996113 0.000000 26 C 8.937139 3.036213 11.083958 1.399895 9.193774 27 C 7.882907 3.763272 9.709795 1.399801 7.701667 28 C 9.963287 4.416397 12.180089 2.421225 10.007253 29 C 9.026249 4.946949 10.938710 2.420743 8.650952 30 C 10.005100 5.212047 12.116563 2.794831 9.762583 31 C 11.234781 6.624043 13.387483 4.230629 10.839768 32 H 4.831026 4.224208 4.836038 5.693069 5.969552 33 H 3.243691 3.828587 6.113498 4.583724 3.882214 34 H 2.647357 4.487343 5.156664 5.919525 4.135012 35 H 6.336102 4.873695 5.751241 4.903353 6.507534 36 H 6.022380 5.793518 4.350085 6.404957 6.493071 37 H 6.910320 4.663014 5.961818 5.391753 7.550940 38 H 3.710502 5.645980 5.099923 5.567277 3.194691 39 H 4.616709 7.252119 3.371122 7.379532 4.215817 40 H 4.696473 8.505546 2.160668 9.964104 6.001013 41 H 5.604505 9.412639 2.142998 9.806285 5.337806 42 H 1.080399 6.909024 4.871751 8.183145 3.147900 43 H 7.603210 1.079780 9.804561 2.944167 8.505561 44 H 3.132249 8.544225 5.901774 8.590525 1.080246 45 H 9.154310 2.749587 11.339723 2.161278 9.635710 46 H 7.196571 4.020900 8.792434 2.144873 6.898422 47 H 10.862860 5.081890 13.177285 3.404603 10.968167 48 H 9.294972 5.885243 11.078801 3.404178 8.681414 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518570 8.387755 33 H 5.724558 4.787514 6.794065 6.022810 6.923418 34 H 6.984846 6.322512 8.189338 7.630381 8.475202 35 H 6.201059 4.735791 7.148497 5.915635 7.027948 36 H 7.666698 6.401565 8.731057 7.638396 8.720939 37 H 6.497543 5.640441 7.608552 6.886909 7.780718 38 H 6.924813 5.149692 7.760973 6.221488 7.457396 39 H 8.772274 6.956580 9.650650 8.027888 9.321811 40 H 11.142450 10.192734 12.370527 11.518850 12.544987 41 H 11.187976 9.439857 12.114734 10.513987 11.810248 42 H 9.236980 8.417081 10.346175 9.618894 10.521106 43 H 2.934376 4.300242 4.263923 5.301913 5.288481 44 H 9.791095 8.146096 10.496865 8.975661 10.125508 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236411 3.322794 0.000000 34 H 9.838770 2.599348 1.779409 0.000000 35 H 8.276772 3.058763 4.259738 4.719460 0.000000 36 H 10.007162 2.497068 4.737583 4.538234 1.776550 37 H 9.099178 2.478859 4.892906 4.857137 1.774753 38 H 8.622249 4.034567 2.556316 3.475372 3.465770 39 H 10.471527 4.284521 4.507676 4.623010 3.500547 40 H 13.903441 4.514608 6.141099 4.682130 6.489093 41 H 12.955058 5.776763 6.575482 6.169362 5.545284 42 H 11.799566 4.751285 3.639662 2.544306 6.733424 43 H 6.629441 5.160917 4.660303 5.261531 5.932038 44 H 11.106889 6.907167 4.771391 5.186528 7.116385 45 H 4.584848 6.835917 5.985260 7.040345 6.638603 46 H 4.601286 5.572672 4.241998 5.787984 3.924594 47 H 2.673355 8.952497 7.710943 9.048774 8.151725 48 H 2.675252 8.047997 6.473134 8.134755 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112141 4.660655 2.414701 0.000000 40 H 5.009881 6.209466 6.026411 4.947787 0.000000 41 H 4.499230 6.267756 4.753828 2.497872 4.296042 42 H 6.248795 7.041065 4.525599 5.267595 4.288028 43 H 6.833543 5.631236 6.633592 8.310234 9.343371 44 H 7.179933 8.307801 3.719950 4.594412 6.798944 45 H 7.953380 6.666536 7.480541 9.285829 11.195887 46 H 5.599745 5.074371 4.191365 5.927640 9.422301 47 H 9.703195 8.499247 8.807770 10.712406 13.282496 48 H 7.902939 7.329360 6.275548 7.992187 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055936 0.000000 43 H 10.455581 7.578050 0.000000 44 H 5.572009 4.163240 9.349217 0.000000 45 H 11.632931 9.331817 2.300108 10.314452 0.000000 46 H 8.414609 7.799153 4.763052 7.314003 4.292613 47 H 13.168793 11.199499 4.723375 11.467338 2.457634 48 H 10.448737 9.981486 6.318039 8.882947 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521175011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099432851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3016 2438. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2909 1129. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000061 -0.000001693 -0.000001081 2 9 0.000000073 -0.000001241 -0.000000367 3 9 0.000000002 0.000000878 -0.000000270 4 8 -0.000000037 0.000000762 0.000000254 5 7 0.000000114 -0.000000494 0.000001502 6 7 0.000000124 -0.000000215 -0.000000675 7 7 0.000000016 0.000000559 0.000001794 8 7 0.000000039 -0.000000611 0.000002521 9 7 -0.000000055 0.000001092 0.000000360 10 6 0.000000083 0.000000057 -0.000000096 11 6 0.000000065 -0.000000233 -0.000000980 12 6 0.000000111 -0.000000806 0.000000682 13 6 0.000000104 0.000000341 -0.000000163 14 6 -0.000000026 0.000000586 -0.000001612 15 6 -0.000000036 -0.000000614 -0.000000877 16 6 -0.000000039 -0.000000400 -0.000000131 17 6 -0.000000230 0.000001189 -0.000000139 18 6 0.000000122 -0.000000666 -0.000000726 19 6 -0.000000099 -0.000000212 -0.000000429 20 6 -0.000000086 0.000001369 0.000000060 21 6 -0.000000335 -0.000000744 0.000001904 22 6 0.000000130 -0.000001587 -0.000001007 23 6 0.000000002 0.000000728 -0.000000333 24 6 -0.000000010 -0.000000342 -0.000000459 25 6 0.000000113 0.000000204 0.000002731 26 6 -0.000000083 -0.000000800 -0.000000666 27 6 -0.000000032 0.000000476 0.000000004 28 6 0.000000025 -0.000000488 -0.000000299 29 6 -0.000000152 0.000000891 0.000000060 30 6 -0.000000053 0.000000405 -0.000000037 31 6 0.000000036 0.000000852 0.000000187 32 1 0.000000026 -0.000000724 -0.000001189 33 1 0.000000081 -0.000000721 0.000000799 34 1 0.000000035 -0.000001346 0.000000481 35 1 -0.000000061 0.000001106 -0.000001378 36 1 -0.000000063 0.000000869 -0.000001670 37 1 -0.000000015 0.000000371 -0.000002267 38 1 -0.000000074 0.000000941 0.000000913 39 1 -0.000000085 0.000001689 0.000000208 40 1 0.000000056 -0.000000721 -0.000000496 41 1 -0.000000104 0.000002051 0.000000124 42 1 0.000000073 -0.000001557 0.000001612 43 1 0.000000132 -0.000002155 -0.000000928 44 1 -0.000000039 0.000000766 0.000003143 45 1 0.000000112 -0.000001457 -0.000000924 46 1 -0.000000031 0.000000891 -0.000000013 47 1 0.000000085 -0.000000807 -0.000000510 48 1 -0.000000078 0.000001559 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000000865 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 0.000000082 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 90 DE= -5.00D-12 DEPred=-6.56D-12 R= 7.62D-01 Trust test= 7.62D-01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00140 0.00239 0.00312 0.00554 0.00624 Eigenvalues --- 0.00911 0.01070 0.01299 0.01503 0.01571 Eigenvalues --- 0.01807 0.01869 0.02008 0.02101 0.02114 Eigenvalues --- 0.02153 0.02165 0.02184 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02244 0.02272 0.02273 Eigenvalues --- 0.02279 0.02289 0.02306 0.02367 0.02515 Eigenvalues --- 0.02535 0.02817 0.02947 0.03256 0.03873 Eigenvalues --- 0.04879 0.05145 0.05243 0.05571 0.05632 Eigenvalues --- 0.05700 0.05858 0.06387 0.06412 0.06980 Eigenvalues --- 0.08149 0.08235 0.08321 0.09391 0.12592 Eigenvalues --- 0.14370 0.14931 0.15515 0.15976 0.15982 Eigenvalues --- 0.16000 0.16001 0.16006 0.16011 0.16015 Eigenvalues --- 0.16026 0.16106 0.16118 0.16334 0.17097 Eigenvalues --- 0.17706 0.19385 0.20653 0.21940 0.22298 Eigenvalues --- 0.22790 0.23059 0.23337 0.23999 0.24134 Eigenvalues --- 0.24448 0.24679 0.24797 0.24980 0.25165 Eigenvalues --- 0.25271 0.25803 0.25967 0.26867 0.27438 Eigenvalues --- 0.28836 0.29731 0.29825 0.31444 0.31568 Eigenvalues --- 0.32326 0.32751 0.33274 0.34241 0.34518 Eigenvalues --- 0.34573 0.34717 0.34864 0.34930 0.35144 Eigenvalues --- 0.35485 0.35503 0.35506 0.35615 0.35665 Eigenvalues --- 0.35734 0.35810 0.35989 0.36084 0.36321 Eigenvalues --- 0.36906 0.40387 0.41042 0.42189 0.42535 Eigenvalues --- 0.43210 0.43604 0.45022 0.45946 0.46429 Eigenvalues --- 0.46779 0.46939 0.47385 0.47727 0.47946 Eigenvalues --- 0.48137 0.49028 0.50148 0.50629 0.52219 Eigenvalues --- 0.52856 0.53579 0.54746 0.56654 0.61383 Eigenvalues --- 0.63796 0.65182 1.28010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.36531650D-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: 0.33757 0.66243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 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1.92904 A55 2.14081 0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 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D114 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000012 0.000004 NO Predicted change in Energy=-5.195842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717571 2.594873 2 9 0 -3.548889 -0.960060 1.777144 3 9 0 -6.994211 -0.946789 -1.385145 4 8 0 -0.814729 0.224337 -1.276496 5 7 0 -2.100910 2.015152 0.698660 6 7 0 1.550646 -1.061460 0.252433 7 7 0 -1.835324 2.723435 -0.423111 8 7 0 -3.641131 3.568932 0.632053 9 7 0 8.615217 1.015985 -1.665456 10 6 0 -1.510280 -0.227861 -0.142802 11 6 0 -0.881164 -1.590425 0.278643 12 6 0 -1.349939 0.812081 0.993771 13 6 0 -2.997592 -0.431978 -0.467432 14 6 0 -0.814169 -2.562913 -0.903284 15 6 0 0.483999 -1.421557 0.894145 16 6 0 -3.942759 -0.784153 0.493860 17 6 0 -3.470347 -0.264281 -1.768849 18 6 0 2.651113 -0.991314 1.079928 19 6 0 -5.287147 -0.962671 0.219541 20 6 0 -4.810674 -0.434007 -2.097307 21 6 0 -3.184585 2.525708 1.303057 22 6 0 2.406357 -1.310020 2.386950 23 6 0 -5.698072 -0.780122 -1.091677 24 6 0 3.944758 -0.575509 0.504433 25 6 0 -2.785580 3.642718 -0.415857 26 6 0 5.143240 -0.716542 1.213981 27 6 0 3.977279 -0.024071 -0.781763 28 6 0 6.345942 -0.307046 0.661181 29 6 0 5.175265 0.386835 -1.344821 30 6 0 6.365645 0.248576 -0.623073 31 6 0 7.609875 0.672936 -1.200419 32 1 0 -1.538166 -2.008871 1.046697 33 1 0 -0.293312 1.071694 1.084147 34 1 0 -1.708887 0.423952 1.946049 35 1 0 -0.148189 -2.172045 -1.673113 36 1 0 -1.807145 -2.710101 -1.334746 37 1 0 -0.434969 -3.531399 -0.568730 38 1 0 -0.996053 1.174854 -1.371514 39 1 0 -2.754123 -0.000352 -2.537216 40 1 0 -5.985246 -1.232252 1.001550 41 1 0 -5.166308 -0.301477 -3.111718 42 1 0 -3.592580 2.113089 2.214402 43 1 0 3.089863 -1.315461 3.222841 44 1 0 -2.856083 4.391355 -1.191423 45 1 0 5.145775 -1.161720 2.202973 46 1 0 3.049078 0.078157 -1.331583 47 1 0 7.270716 -0.420688 1.215317 48 1 0 5.193846 0.815737 -2.340324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605619 4.266514 6.290416 0.000000 5 N 5.066100 3.480181 6.087670 2.960155 0.000000 6 N 2.560480 5.323559 8.701114 3.096110 4.795677 7 N 5.960091 4.620125 6.403917 2.831143 1.352985 8 N 7.148106 4.672419 5.975279 4.776759 2.188824 9 N 9.352005 12.795379 15.734843 9.471107 11.019199 10 C 3.850970 2.894519 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368029 2.390864 3.829410 12 C 3.657721 2.930791 6.372650 2.405412 1.448595 13 C 5.008645 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151208 6.406010 2.812125 5.018028 15 C 1.746906 4.154137 7.832253 3.017837 4.304757 16 C 5.227050 1.353844 3.587265 3.733066 3.357151 17 C 6.243279 3.614463 3.609800 2.744716 3.627640 18 C 2.535912 6.239160 9.955442 4.363783 5.636126 19 C 6.532834 2.334025 2.342933 4.863089 4.387379 20 C 7.389345 4.108553 2.353285 4.132157 4.599851 21 C 5.930207 3.536672 5.813597 4.191255 1.341759 22 C 1.716892 5.996607 10.135646 5.113754 5.850004 23 C 7.487795 3.589080 1.339357 4.989002 4.894736 24 C 3.983820 7.610678 11.107177 5.144334 6.580224 25 C 7.092848 5.155333 6.302036 4.038600 2.088036 26 C 4.711249 8.713757 12.414756 6.525727 7.759214 27 C 4.967388 8.004205 11.026743 4.823879 6.579853 28 C 6.084897 9.978952 13.511343 7.437215 8.760326 29 C 6.286412 9.363314 12.242398 5.992587 7.731102 30 C 6.763060 10.272285 13.434857 7.210085 8.749304 31 C 8.194840 11.664072 14.694793 8.436882 9.985358 32 H 2.779298 2.382554 6.067149 3.302696 4.078060 33 H 3.339765 3.899622 7.421166 2.561742 2.075120 34 H 3.325785 2.308598 6.396126 3.350247 2.059509 35 H 4.385405 4.993791 6.960761 2.518775 5.193365 36 H 4.793114 3.972427 5.478819 3.098259 5.152577 37 H 3.834863 4.670269 7.097211 3.840664 5.928395 38 H 5.210802 4.581362 6.362346 0.972311 2.492474 39 H 6.448016 4.490701 4.494591 2.324037 3.867795 40 H 6.939642 2.571278 2.606877 5.834843 5.072026 41 H 8.342154 5.191410 2.595902 4.751922 5.411323 42 H 5.804324 3.104407 5.821570 4.844606 2.128884 43 H 2.454333 6.803631 11.093151 6.153117 6.663977 44 H 8.041768 6.158734 6.757027 4.640949 3.128744 45 H 4.446546 8.707421 12.660965 7.039564 8.054186 46 H 4.890842 7.367174 10.095595 3.866964 5.864828 47 H 6.788565 10.847600 14.509559 8.485258 9.696784 48 H 7.106885 9.825600 12.351825 6.130616 7.992964 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609352 10.661736 12.728478 0.000000 10 C 3.196930 2.982344 4.422281 10.314616 0.000000 11 C 2.488813 4.473507 5.861849 10.037636 1.558840 12 C 3.531732 2.428256 3.602863 10.315881 1.548867 13 C 4.647679 3.362954 4.198844 11.763893 1.535951 14 C 3.030246 5.405442 6.924485 10.114481 2.552522 15 C 1.295839 4.929035 6.479997 8.866221 2.545057 16 C 5.505695 4.193482 4.365710 12.868795 2.575219 17 C 5.470964 3.662070 4.526259 12.153626 2.547002 18 C 1.378657 6.015530 7.783878 6.865633 4.403989 19 C 6.838585 5.090722 4.838900 14.168415 3.864707 20 C 6.810387 4.650277 4.984050 13.510866 3.841248 21 C 6.032744 2.199831 1.321740 12.260777 3.532131 22 C 2.313047 6.492847 7.965924 7.770600 4.786519 23 C 7.377648 5.257634 5.110433 14.436948 4.329314 24 C 2.455896 6.719578 8.645137 5.390219 5.504290 25 C 6.432633 1.322165 1.354816 11.766027 4.084402 26 C 3.735006 7.950715 9.791276 4.831918 6.808009 27 C 2.834482 6.439238 8.541002 4.834573 5.528391 28 C 4.871456 8.791622 10.712874 3.509026 7.897650 29 C 4.217421 7.446987 9.579280 3.511681 6.820499 30 C 5.066253 8.568595 10.617705 2.595391 7.904925 31 C 6.467857 9.696419 11.761372 1.159592 9.225357 32 H 3.327041 4.964208 5.975473 10.936028 2.141888 33 H 2.939774 2.716225 4.201009 9.323374 2.162235 34 H 3.962239 3.304017 3.918041 10.953566 2.197181 35 H 2.797708 5.326787 7.104453 9.325282 2.824357 36 H 4.063486 5.509554 6.830670 11.073333 2.769544 37 H 3.273770 6.411330 7.882643 10.187608 3.500153 38 H 3.758188 2.000487 4.091739 9.617075 1.934365 39 H 5.238237 3.568284 4.854981 11.447916 2.707789 40 H 7.574960 5.907535 5.355630 15.011363 4.726909 41 H 7.550666 5.241579 5.596611 13.919691 4.710246 42 H 6.354514 3.227528 2.150735 12.856408 3.920769 43 H 3.355149 7.339150 8.710669 7.736964 5.802736 44 H 7.158014 2.101002 2.148895 11.966977 4.924221 45 H 4.091407 8.409904 10.102305 5.634197 7.118835 46 H 2.460312 5.628517 7.797453 5.654458 4.721715 47 H 5.835832 9.771895 11.632956 3.488634 8.887494 48 H 4.849656 7.531550 9.719667 3.493039 7.131865 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173288 3.085545 1.393360 3.860580 4.490289 17 C 3.557352 3.645101 1.394742 3.617761 4.905882 18 C 3.671235 4.389542 5.883455 4.290830 2.217207 19 C 4.450871 4.387571 2.448597 4.881500 5.828532 20 C 4.735345 4.804601 2.437983 4.682947 6.160975 21 C 4.826771 2.529446 3.452174 6.031656 5.404315 22 C 3.915531 4.533655 6.174231 4.771495 2.436466 23 C 5.073162 5.078431 2.793471 5.202533 6.524793 24 C 4.936654 5.495332 7.011515 5.345916 3.583926 25 C 5.612034 3.472841 4.080534 6.529465 6.168723 26 C 6.158893 6.674320 8.317528 6.586548 4.723120 27 C 5.213673 5.677229 6.993856 5.423878 4.118816 28 C 7.350133 7.783935 9.412280 7.668355 5.971498 29 C 6.574612 6.944648 8.260500 6.690985 5.503747 30 C 7.530687 7.903288 9.389227 7.715744 6.299608 31 C 8.911126 9.225622 10.690017 9.029038 7.717008 32 H 1.093918 2.827720 2.628518 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175110 2.618513 34 H 2.742824 1.089183 2.866752 4.223811 3.053057 35 H 2.164460 4.178694 3.549732 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418969 2.721292 3.771368 3.750348 39 H 3.737027 3.885827 2.128282 3.605534 4.927423 40 H 5.167450 5.066106 3.424095 5.669136 6.472906 41 H 5.614124 5.714869 3.422368 5.378884 7.016230 42 H 4.981461 2.865658 3.744811 6.269332 5.554754 43 H 4.951057 5.404353 7.173268 5.815712 3.496371 44 H 6.468624 4.455866 4.879419 7.253570 7.021089 45 H 6.341200 6.895822 8.601047 6.865355 4.848989 46 H 4.563310 5.029640 6.129373 4.699294 3.712498 47 H 8.288473 8.711171 10.405284 8.628033 6.867636 48 H 7.039485 7.344204 8.494950 7.041065 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790904 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490674 4.159604 6.817228 4.214684 4.792343 22 C 6.646172 7.273231 1.367401 8.000520 8.541751 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761988 1.475671 9.244410 9.134915 25 C 4.665173 4.190959 7.298579 5.279316 4.852625 26 C 9.114742 9.126648 2.510810 10.480575 10.494039 27 C 8.058036 7.516593 2.481969 9.365530 8.895326 28 C 10.301116 10.112686 3.780917 11.659916 11.493279 29 C 9.374984 8.680459 3.761655 10.664448 10.047835 30 C 10.420041 9.915774 4.270280 11.745836 11.293777 31 C 11.766777 11.134308 5.706053 13.077640 12.501991 32 H 2.754565 3.834608 4.311216 3.979143 4.803569 33 H 4.136553 4.474144 3.595227 5.461187 5.726722 34 H 2.925500 4.168558 4.665056 4.208027 5.167776 35 H 4.584842 3.832162 4.099933 5.608352 4.993945 36 H 3.407920 2.989435 5.353591 4.192819 3.844904 37 H 4.580508 4.618211 4.323656 5.546473 5.574692 38 H 4.000051 2.889830 4.899353 5.051134 4.203159 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387758 4.640379 7.064563 4.038728 5.153861 43 H 7.562235 8.310133 2.211255 8.906097 9.565534 44 H 5.550399 4.731352 8.028784 6.047023 5.284427 45 H 9.255542 9.529865 2.741096 10.621651 10.869814 46 H 7.277473 6.543040 2.667870 8.542948 7.913555 47 H 11.242536 11.148998 4.656681 12.608934 12.527316 48 H 9.698958 8.749930 4.629152 10.934663 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793838 8.835350 0.000000 24 C 7.815553 2.539695 9.776175 0.000000 25 C 2.088440 7.703348 5.338620 7.996113 0.000000 26 C 8.937157 3.036214 11.083959 1.399895 9.193786 27 C 7.882902 3.763270 9.709793 1.399801 7.701656 28 C 9.963305 4.416397 12.180090 2.421224 10.007265 29 C 9.026246 4.946946 10.938708 2.420743 8.650943 30 C 10.005109 5.212045 12.116562 2.794831 9.762585 31 C 11.234791 6.624042 13.387482 4.230629 10.839771 32 H 4.831027 4.224208 4.836040 5.693069 5.969553 33 H 3.243692 3.828586 6.113498 4.583730 3.882213 34 H 2.647357 4.487348 5.156662 5.919534 4.135012 35 H 6.336101 4.873695 5.751236 4.903351 6.507534 36 H 6.022378 5.793518 4.350082 6.404955 6.493074 37 H 6.910320 4.663014 5.961817 5.391750 7.550941 38 H 3.710500 5.645976 5.099924 5.567275 3.194690 39 H 4.616706 7.252117 3.371122 7.379528 4.215817 40 H 4.696474 8.505551 2.160668 9.964107 6.001020 41 H 5.604502 9.412639 2.142998 9.806282 5.337810 42 H 1.080399 6.909030 4.871747 8.183154 3.147900 43 H 7.603213 1.079780 9.804563 2.944166 8.505557 44 H 3.132249 8.544221 5.901782 8.590524 1.080246 45 H 9.154336 2.749590 11.339724 2.161278 9.635730 46 H 7.196554 4.020897 8.792431 2.144873 6.898398 47 H 10.862885 5.081891 13.177286 3.404603 10.968186 48 H 9.294962 5.885240 11.078798 3.404178 8.681396 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140263 8.074899 7.518572 8.387755 33 H 5.724573 4.787512 6.794080 6.022811 6.923426 34 H 6.984862 6.322513 8.189354 7.630384 8.475212 35 H 6.201050 4.735798 7.148489 5.915641 7.027946 36 H 7.666690 6.401571 8.731050 7.638400 8.720937 37 H 6.497529 5.640448 7.608540 6.886915 7.780714 38 H 6.924816 5.149685 7.760977 6.221483 7.457396 39 H 8.772271 6.956576 9.650647 8.027883 9.321807 40 H 11.142454 10.192734 12.370532 11.518850 12.544990 41 H 11.187972 9.439853 12.114731 10.513982 11.810244 42 H 9.237001 8.417079 10.346195 9.618894 10.521117 43 H 2.934378 4.300238 4.263924 5.301909 5.288479 44 H 9.791105 8.146081 10.496874 8.975648 10.125508 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236420 3.322791 0.000000 34 H 9.838780 2.599347 1.779409 0.000000 35 H 8.276770 3.058763 4.259740 4.719461 0.000000 36 H 10.007160 2.497068 4.737584 4.538233 1.776550 37 H 9.099174 2.478859 4.892906 4.857137 1.774753 38 H 8.622250 4.034567 2.556317 3.475372 3.465771 39 H 10.471523 4.284523 4.507676 4.623009 3.500545 40 H 13.903443 4.514610 6.141099 4.682129 6.489089 41 H 12.955053 5.776766 6.575482 6.169361 5.545280 42 H 11.799578 4.751284 3.639663 2.544306 6.733422 43 H 6.629439 5.160918 4.660300 5.261536 5.932039 44 H 11.106889 6.907169 4.771390 5.186528 7.116385 45 H 4.584848 6.835913 5.985280 7.040366 6.638588 46 H 4.601286 5.572676 4.241986 5.787978 3.924611 47 H 2.673355 8.952494 7.710962 9.048793 8.151714 48 H 2.675252 8.048000 6.473130 8.134753 6.157057 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968891 4.807088 0.000000 39 H 3.112144 4.660655 2.414701 0.000000 40 H 5.009875 6.209464 6.026412 4.947787 0.000000 41 H 4.499230 6.267755 4.753829 2.497872 4.296041 42 H 6.248791 7.041064 4.525597 5.267591 4.288026 43 H 6.833543 5.631237 6.633586 8.310231 9.343376 44 H 7.179936 8.307802 3.719950 4.594415 6.798952 45 H 7.953366 6.666514 7.480546 9.285825 11.195893 46 H 5.599759 5.074389 4.191351 5.927635 9.422298 47 H 9.703185 8.499230 8.807776 10.712403 13.282502 48 H 7.902949 7.329372 6.275540 7.992182 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055931 0.000000 43 H 10.455580 7.578057 0.000000 44 H 5.572015 4.163240 9.349211 0.000000 45 H 11.632928 9.331846 2.300117 10.314470 0.000000 46 H 8.414605 7.799140 4.763047 7.313976 4.292612 47 H 13.168789 11.199527 4.723378 11.467354 2.457635 48 H 10.448732 9.981479 6.318033 8.882925 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519368349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097626209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000166 -0.000001747 -0.000001110 2 9 0.000000053 -0.000001184 -0.000000504 3 9 -0.000000118 0.000000890 -0.000000303 4 8 -0.000000083 0.000000853 0.000000249 5 7 0.000000003 -0.000000563 0.000001592 6 7 -0.000000134 -0.000000171 -0.000000735 7 7 -0.000000054 0.000000066 0.000002136 8 7 -0.000000019 -0.000000371 0.000002574 9 7 -0.000000109 0.000001113 0.000000420 10 6 -0.000000063 0.000000077 0.000000039 11 6 -0.000000032 -0.000000160 -0.000000952 12 6 0.000000007 -0.000000601 0.000000669 13 6 -0.000000142 0.000000225 -0.000000032 14 6 -0.000000029 0.000000585 -0.000001605 15 6 0.000000139 -0.000000602 -0.000000963 16 6 0.000000074 -0.000000336 -0.000000450 17 6 0.000000080 0.000001143 0.000000193 18 6 -0.000000051 -0.000000753 -0.000000668 19 6 0.000000119 -0.000000157 -0.000000318 20 6 -0.000000100 0.000001376 -0.000000102 21 6 0.000000317 -0.000000968 0.000001765 22 6 0.000000094 -0.000001651 -0.000000801 23 6 -0.000000064 0.000000666 -0.000000088 24 6 0.000000055 -0.000000336 -0.000000495 25 6 -0.000000156 0.000000397 0.000002567 26 6 0.000000176 -0.000000804 -0.000000584 27 6 -0.000000033 0.000000544 -0.000000215 28 6 0.000000031 -0.000000394 -0.000000460 29 6 0.000000035 0.000000883 0.000000132 30 6 -0.000000025 0.000000412 0.000000001 31 6 -0.000000068 0.000000791 0.000000203 32 1 0.000000072 -0.000000710 -0.000001233 33 1 0.000000008 -0.000000746 0.000000796 34 1 0.000000112 -0.000001279 0.000000350 35 1 -0.000000062 0.000001093 -0.000001375 36 1 -0.000000034 0.000000868 -0.000001664 37 1 -0.000000007 0.000000352 -0.000002278 38 1 -0.000000029 0.000000870 0.000000854 39 1 -0.000000101 0.000001671 0.000000155 40 1 0.000000046 -0.000000692 -0.000000530 41 1 -0.000000147 0.000002052 0.000000021 42 1 0.000000091 -0.000001484 0.000001603 43 1 0.000000131 -0.000002160 -0.000000936 44 1 -0.000000069 0.000000786 0.000003086 45 1 0.000000081 -0.000001453 -0.000000894 46 1 -0.000000072 0.000000859 -0.000000011 47 1 0.000000018 -0.000000788 -0.000000508 48 1 -0.000000106 0.000001537 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000046 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 91 DE= -2.82D-11 DEPred=-5.20D-12 R= 5.43D+00 Trust test= 5.43D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00159 0.00312 0.00333 0.00467 0.00597 Eigenvalues --- 0.00853 0.01068 0.01269 0.01503 0.01569 Eigenvalues --- 0.01809 0.01864 0.02017 0.02100 0.02109 Eigenvalues --- 0.02153 0.02164 0.02181 0.02204 0.02210 Eigenvalues --- 0.02214 0.02224 0.02244 0.02269 0.02273 Eigenvalues --- 0.02279 0.02288 0.02303 0.02360 0.02512 Eigenvalues --- 0.02526 0.02779 0.02934 0.03252 0.03869 Eigenvalues --- 0.04915 0.05129 0.05269 0.05558 0.05632 Eigenvalues --- 0.05698 0.05812 0.06325 0.06392 0.06825 Eigenvalues --- 0.08130 0.08229 0.08309 0.09375 0.12537 Eigenvalues --- 0.14474 0.14906 0.15537 0.15978 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16015 Eigenvalues --- 0.16026 0.16112 0.16122 0.16356 0.17112 Eigenvalues --- 0.17780 0.19422 0.20450 0.21960 0.22295 Eigenvalues --- 0.22797 0.23090 0.23365 0.24035 0.24214 Eigenvalues --- 0.24422 0.24732 0.24785 0.24985 0.25140 Eigenvalues --- 0.25320 0.25787 0.25960 0.26895 0.27426 Eigenvalues --- 0.28949 0.29589 0.29767 0.31438 0.31617 Eigenvalues --- 0.32315 0.32959 0.33320 0.34219 0.34518 Eigenvalues --- 0.34569 0.34718 0.34863 0.34925 0.35114 Eigenvalues --- 0.35488 0.35505 0.35526 0.35626 0.35655 Eigenvalues --- 0.35742 0.35801 0.35992 0.36083 0.36325 Eigenvalues --- 0.36917 0.40323 0.40902 0.42137 0.42564 Eigenvalues --- 0.43261 0.43656 0.44956 0.46075 0.46559 Eigenvalues --- 0.46788 0.47249 0.47535 0.47740 0.47959 Eigenvalues --- 0.48127 0.48961 0.50166 0.50525 0.52253 Eigenvalues --- 0.52861 0.53565 0.54858 0.56478 0.61260 Eigenvalues --- 0.63774 0.65222 1.28104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.70695687D-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= 1.58797240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.497031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717597 2.594860 2 9 0 -3.548884 -0.960055 1.777142 3 9 0 -6.994215 -0.946774 -1.385135 4 8 0 -0.814732 0.224338 -1.276504 5 7 0 -2.100903 2.015148 0.698665 6 7 0 1.550644 -1.061462 0.252429 7 7 0 -1.835331 2.723432 -0.423108 8 7 0 -3.641120 3.568933 0.632083 9 7 0 8.615215 1.015994 -1.665449 10 6 0 -1.510279 -0.227862 -0.142810 11 6 0 -0.881165 -1.590428 0.278629 12 6 0 -1.349931 0.812076 0.993767 13 6 0 -2.997593 -0.431974 -0.467435 14 6 0 -0.814168 -2.562910 -0.903303 15 6 0 0.483997 -1.421566 0.894135 16 6 0 -3.942758 -0.784148 0.493860 17 6 0 -3.470352 -0.264276 -1.768850 18 6 0 2.651110 -0.991322 1.079925 19 6 0 -5.287146 -0.962662 0.219545 20 6 0 -4.810680 -0.433998 -2.097304 21 6 0 -3.184568 2.525707 1.303079 22 6 0 2.406353 -1.310042 2.386943 23 6 0 -5.698076 -0.780112 -1.091671 24 6 0 3.944756 -0.575511 0.504434 25 6 0 -2.785583 3.642718 -0.415839 26 6 0 5.143230 -0.716484 1.214008 27 6 0 3.977286 -0.024128 -0.781786 28 6 0 6.345931 -0.306986 0.661210 29 6 0 5.175272 0.386780 -1.344842 30 6 0 6.365643 0.248580 -0.623069 31 6 0 7.609873 0.672942 -1.200413 32 1 0 -1.538169 -2.008877 1.046680 33 1 0 -0.293303 1.071687 1.084137 34 1 0 -1.708873 0.423943 1.946045 35 1 0 -0.148186 -2.172039 -1.673128 36 1 0 -1.807144 -2.710095 -1.334769 37 1 0 -0.434970 -3.531399 -0.568753 38 1 0 -0.996058 1.174855 -1.371521 39 1 0 -2.754129 -0.000349 -2.537219 40 1 0 -5.985245 -1.232241 1.001556 41 1 0 -5.166316 -0.301467 -3.111714 42 1 0 -3.592552 2.113088 2.214427 43 1 0 3.089857 -1.315495 3.222836 44 1 0 -2.856094 4.391356 -1.191404 45 1 0 5.145759 -1.161614 2.203022 46 1 0 3.049091 0.078056 -1.331625 47 1 0 7.270699 -0.420581 1.215366 48 1 0 5.193859 0.815639 -2.340363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066103 3.480172 6.087669 2.960157 0.000000 6 N 2.560480 5.323554 8.701115 3.096114 4.795670 7 N 5.960100 4.620113 6.403905 2.831144 1.352985 8 N 7.148105 4.672409 5.975285 4.776765 2.188824 9 N 9.352008 12.795371 15.734845 9.471108 11.019189 10 C 3.850973 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657724 2.930789 6.372651 2.405412 1.448594 13 C 5.008644 2.370848 4.132818 2.418723 2.855214 14 C 3.924685 4.151217 6.406016 2.812123 5.018028 15 C 1.746906 4.154134 7.832251 3.017842 4.304755 16 C 5.227046 1.353844 3.587264 3.733066 3.357146 17 C 6.243278 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239152 9.955441 4.363788 5.636120 19 C 6.532828 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353286 4.132157 4.599854 21 C 5.930204 3.536665 5.813607 4.191261 1.341758 22 C 1.716892 5.996599 10.135641 5.113762 5.850002 23 C 7.487790 3.589080 1.339356 4.989001 4.894735 24 C 3.983821 7.610670 11.107178 5.144339 6.580215 25 C 7.092854 5.155320 6.302028 4.038604 2.088036 26 C 4.711249 8.713742 12.414755 6.525726 7.759178 27 C 4.967391 8.004206 11.026747 4.823890 6.579875 28 C 6.084898 9.978937 13.511342 7.437213 8.760292 29 C 6.286415 9.363314 12.242402 5.992595 7.731120 30 C 6.763062 10.272277 13.434859 7.210087 8.749294 31 C 8.194842 11.664064 14.694795 8.436883 9.985348 32 H 2.779298 2.382557 6.067143 3.302696 4.078059 33 H 3.339776 3.899621 7.421167 2.561740 2.075120 34 H 3.325780 2.308598 6.396130 3.350247 2.059509 35 H 4.385403 4.993798 6.960771 2.518773 5.193365 36 H 4.793112 3.972441 5.478827 3.098253 5.152578 37 H 3.834858 4.670278 7.097215 3.840663 5.928394 38 H 5.210813 4.581358 6.362341 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867800 40 H 6.939634 2.571278 2.606877 5.834842 5.072020 41 H 8.342152 5.191410 2.595902 4.751921 5.411327 42 H 5.804314 3.104405 5.821591 4.844612 2.128883 43 H 2.454332 6.803621 11.093145 6.153126 6.663978 44 H 8.041776 6.158720 6.757012 4.640952 3.128744 45 H 4.446546 8.707401 12.660964 7.039561 8.054130 46 H 4.890845 7.367183 10.095601 3.866984 5.864882 47 H 6.788565 10.847581 14.509558 8.485253 9.696735 48 H 7.106888 9.825604 12.351831 6.130628 7.993001 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609351 10.661738 12.728468 0.000000 10 C 3.196929 2.982341 4.422284 10.314612 0.000000 11 C 2.488813 4.473506 5.861851 10.037634 1.558840 12 C 3.531722 2.428256 3.602863 10.315868 1.548867 13 C 4.647679 3.362946 4.198848 11.763892 1.535951 14 C 3.030248 5.405439 6.924491 10.114479 2.552523 15 C 1.295839 4.929038 6.479995 8.866221 2.545058 16 C 5.505693 4.193470 4.365708 12.868791 2.575219 17 C 5.470966 3.662064 4.526271 12.153629 2.547002 18 C 1.378657 6.015534 7.783871 6.865634 4.403988 19 C 6.838584 5.090709 4.838899 14.168413 3.864707 20 C 6.810389 4.650268 4.984063 13.510870 3.841248 21 C 6.032734 2.199830 1.321740 12.260761 3.532135 22 C 2.313046 6.492856 7.965919 7.770604 4.786520 23 C 7.377649 5.257622 5.110439 14.436949 4.329314 24 C 2.455896 6.719580 8.645127 5.390220 5.504288 25 C 6.432633 1.322165 1.354816 11.766027 4.084402 26 C 3.735012 7.950690 9.791232 4.831918 6.808001 27 C 2.834475 6.439274 8.541031 4.834573 5.528396 28 C 4.871459 8.791600 10.712833 3.509026 7.897642 29 C 4.217416 7.447018 9.579305 3.511681 6.820502 30 C 5.066253 8.568597 10.617696 2.595390 7.904922 31 C 6.467856 9.696421 11.761362 1.159592 9.225353 32 H 3.327041 4.964205 5.975472 10.936027 2.141887 33 H 2.939763 2.716228 4.201008 9.323358 2.162234 34 H 3.962224 3.304016 3.918040 10.953547 2.197181 35 H 2.797709 5.326785 7.104459 9.325278 2.824358 36 H 4.063487 5.509549 6.830678 11.073330 2.769544 37 H 3.273774 6.411328 7.882647 10.187608 3.500153 38 H 3.758193 2.000489 4.091747 9.617078 1.934365 39 H 5.238241 3.568282 4.854997 11.447921 2.707789 40 H 7.574958 5.907520 5.355623 15.011358 4.726909 41 H 7.550669 5.241573 5.596627 13.919698 4.710246 42 H 6.354500 3.227528 2.150735 12.856384 3.920775 43 H 3.355149 7.339163 8.710665 7.736972 5.802738 44 H 7.158018 2.101002 2.148895 11.966984 4.924220 45 H 4.091417 8.409861 10.102236 5.634196 7.118825 46 H 2.460298 5.628587 7.797519 5.654458 4.721729 47 H 5.835837 9.771857 11.632894 3.488634 8.887483 48 H 4.849648 7.531604 9.719718 3.493040 7.131872 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557350 3.645103 1.394742 3.617762 4.905882 18 C 3.671236 4.389532 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881508 5.828530 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826772 2.529446 3.452181 6.031661 5.404310 22 C 3.915530 4.533651 6.174229 4.771494 2.436466 23 C 5.073161 5.078433 2.793471 5.202539 6.524792 24 C 4.936654 5.495321 7.011515 5.345918 3.583926 25 C 5.612034 3.472841 4.080531 6.529466 6.168725 26 C 6.158899 6.674289 8.317523 6.586568 4.723125 27 C 5.213666 5.677240 6.993861 5.423856 4.118812 28 C 7.350137 7.783906 9.412274 7.668372 5.971501 29 C 6.574605 6.944655 8.260503 6.690965 5.503743 30 C 7.530686 7.903276 9.389226 7.715744 6.299608 31 C 8.911124 9.225609 10.690016 9.029036 7.717008 32 H 1.093918 2.827722 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742822 1.089183 2.866755 4.223811 3.053047 35 H 2.164459 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246977 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726891 38 H 3.222264 2.418972 2.721289 3.771366 3.750355 39 H 3.737024 3.885829 2.128282 3.605531 4.927424 40 H 5.167451 5.066106 3.424095 5.669145 6.472903 41 H 5.614122 5.714871 3.422368 5.378885 7.016230 42 H 4.981462 2.865657 3.744823 6.269340 5.554746 43 H 4.951056 5.404352 7.173267 5.815710 3.496371 44 H 6.468623 4.455866 4.879413 7.253571 7.021093 45 H 6.341213 6.895777 8.601041 6.865393 4.848999 46 H 4.563296 5.029675 6.129384 4.699248 3.712490 47 H 8.288480 8.711131 10.405276 8.628059 6.867640 48 H 7.039474 7.344224 8.494956 7.041032 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490676 4.159618 6.817215 4.214688 4.792358 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475672 9.244407 9.134918 25 C 4.665163 4.190961 7.298580 5.279305 4.852624 26 C 9.114733 9.126649 2.510811 10.480568 10.494041 27 C 8.058039 7.516600 2.481969 9.365533 8.895331 28 C 10.301107 10.112686 3.780918 11.659909 11.493281 29 C 9.374985 8.680464 3.761655 10.664450 10.047841 30 C 10.420038 9.915777 4.270281 11.745834 11.293781 31 C 11.766773 11.134311 5.706054 13.077637 12.501994 32 H 2.754563 3.834602 4.311216 3.979139 4.803562 33 H 4.136553 4.474145 3.595218 5.461187 5.726722 34 H 2.925503 4.168561 4.665039 4.208030 5.167780 35 H 4.584850 3.832167 4.099934 5.608361 4.993952 36 H 3.407932 2.989434 5.353593 4.192831 3.844906 37 H 4.580514 4.618210 4.323658 5.546480 5.574693 38 H 4.000047 2.889826 4.899362 5.051129 4.203154 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387767 4.640398 7.064543 4.038742 5.153883 43 H 7.562229 8.310134 2.211256 8.906090 9.565533 44 H 5.550387 4.731349 8.028789 6.047007 5.284421 45 H 9.255531 9.529866 2.741098 10.621642 10.869816 46 H 7.277482 6.543049 2.667870 8.542955 7.913562 47 H 11.242524 11.148997 4.656682 12.608925 12.527317 48 H 9.698964 8.749937 4.629152 10.934668 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793848 8.835347 0.000000 24 C 7.815538 2.539697 9.776176 0.000000 25 C 2.088440 7.703352 5.338613 7.996113 0.000000 26 C 8.937110 3.036212 11.083957 1.399896 9.193755 27 C 7.882922 3.763276 9.709797 1.399801 7.701693 28 C 9.963260 4.416397 12.180088 2.421225 10.007235 29 C 9.026262 4.946952 10.938712 2.420743 8.650977 30 C 10.005093 5.212049 12.116564 2.794832 9.762585 31 C 11.234775 6.624046 13.387483 4.230630 10.839771 32 H 4.831027 4.224208 4.836035 5.693069 5.969551 33 H 3.243689 3.828588 6.113499 4.583717 3.882215 34 H 2.647356 4.487335 5.156667 5.919515 4.135011 35 H 6.336106 4.873694 5.751246 4.903351 6.507537 36 H 6.022388 5.793517 4.350090 6.404956 6.493074 37 H 6.910323 4.663012 5.961821 5.391753 7.550942 38 H 3.710507 5.645987 5.099920 5.567282 3.194696 39 H 4.616722 7.252120 3.371122 7.379534 4.215825 40 H 4.696475 8.505543 2.160668 9.964102 6.001006 41 H 5.604519 9.412639 2.142998 9.806287 5.337811 42 H 1.080399 6.909012 4.871767 8.183132 3.147900 43 H 7.603204 1.079780 9.804559 2.944169 8.505565 44 H 3.132249 8.544230 5.901770 8.590529 1.080246 45 H 9.154266 2.749583 11.339722 2.161279 9.635676 46 H 7.196608 4.020905 8.792438 2.144872 6.898472 47 H 10.862822 5.081889 13.177283 3.404603 10.968138 48 H 9.295001 5.885248 11.078804 3.404179 8.681456 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807303 6.140257 8.074903 7.518566 8.387754 33 H 5.724536 4.787526 6.794044 6.022819 6.923411 34 H 6.984823 6.322517 8.189318 7.630384 8.475194 35 H 6.201071 4.735772 7.148505 5.915618 7.027944 36 H 7.666710 6.401549 8.731065 7.638381 8.720936 37 H 6.497560 5.640419 7.608566 6.886889 7.780715 38 H 6.924809 5.149708 7.760970 6.221502 7.457400 39 H 8.772276 6.956583 9.650651 8.027890 9.321812 40 H 11.142445 10.192735 12.370523 11.518851 12.544986 41 H 11.187978 9.439859 12.114736 10.513989 11.810250 42 H 9.236947 8.417091 10.346144 9.618902 10.521094 43 H 2.934372 4.300250 4.263923 5.301921 5.288486 44 H 9.791078 8.146126 10.496850 8.975690 10.125514 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236404 3.322796 0.000000 34 H 9.838761 2.599349 1.779409 0.000000 35 H 8.276767 3.058763 4.259734 4.719458 0.000000 36 H 10.007157 2.497068 4.737583 4.538237 1.776550 37 H 9.099174 2.478859 4.892905 4.857136 1.774753 38 H 8.622253 4.034567 2.556318 3.475373 3.465769 39 H 10.471528 4.284516 4.507676 4.623012 3.500547 40 H 13.903439 4.514608 6.141100 4.682132 6.489099 41 H 12.955059 5.776759 6.575483 6.169365 5.545286 42 H 11.799554 4.751286 3.639659 2.544305 6.733428 43 H 6.629446 5.160917 4.660305 5.261525 5.932037 44 H 11.106896 6.907165 4.771392 5.186528 7.116388 45 H 4.584847 6.835926 5.985226 7.040313 6.638626 46 H 4.601286 5.572664 4.242028 5.788003 3.924556 47 H 2.673355 8.952502 7.710915 9.048746 8.151740 48 H 2.675252 8.047991 6.473153 8.134767 6.157018 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112136 4.660651 2.414698 0.000000 40 H 5.009889 6.209472 6.026408 4.947787 0.000000 41 H 4.499229 6.267754 4.753825 2.497872 4.296041 42 H 6.248805 7.041068 4.525604 5.267610 4.288037 43 H 6.833541 5.631233 6.633601 8.310235 9.343366 44 H 7.179934 8.307802 3.719954 4.594419 6.798934 45 H 7.953403 6.666570 7.480532 9.285831 11.195881 46 H 5.599716 5.074329 4.191395 5.927645 9.422305 47 H 9.703210 8.499270 8.807762 10.712407 13.282490 48 H 7.902914 7.329328 6.275569 7.992190 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055955 0.000000 43 H 10.455581 7.578038 0.000000 44 H 5.572011 4.163240 9.349224 0.000000 45 H 11.632935 9.331768 2.300094 10.314420 0.000000 46 H 8.414611 7.799184 4.763061 7.314057 4.292613 47 H 13.168795 11.199456 4.723372 11.467311 2.457633 48 H 10.448739 9.981508 6.318048 8.882995 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520684343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098942331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2256 1855. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000087 -0.000001715 -0.000001150 2 9 0.000000101 -0.000001215 -0.000000413 3 9 -0.000000168 0.000000873 -0.000000308 4 8 -0.000000020 0.000000850 0.000000175 5 7 -0.000000049 -0.000000311 0.000001553 6 7 0.000000101 -0.000000181 -0.000000703 7 7 -0.000000014 0.000000351 0.000001902 8 7 0.000000017 -0.000000410 0.000002550 9 7 -0.000000073 0.000001115 0.000000383 10 6 -0.000000030 0.000000063 0.000000068 11 6 0.000000069 -0.000000212 -0.000000949 12 6 -0.000000014 -0.000000742 0.000000587 13 6 0.000000008 0.000000254 -0.000000133 14 6 -0.000000064 0.000000639 -0.000001586 15 6 -0.000000052 -0.000000678 -0.000000822 16 6 0.000000066 -0.000000357 -0.000000245 17 6 -0.000000085 0.000001151 -0.000000015 18 6 0.000000143 -0.000000758 -0.000000685 19 6 -0.000000139 -0.000000176 -0.000000437 20 6 -0.000000142 0.000001354 -0.000000040 21 6 0.000000070 -0.000001068 0.000001943 22 6 0.000000088 -0.000001527 -0.000000976 23 6 0.000000187 0.000000733 -0.000000165 24 6 0.000000012 -0.000000344 -0.000000485 25 6 0.000000048 0.000000190 0.000002547 26 6 0.000000006 -0.000000806 -0.000000640 27 6 -0.000000009 0.000000510 -0.000000046 28 6 0.000000041 -0.000000439 -0.000000447 29 6 -0.000000080 0.000000918 0.000000091 30 6 -0.000000058 0.000000387 0.000000014 31 6 -0.000000044 0.000000820 0.000000217 32 1 0.000000079 -0.000000761 -0.000001204 33 1 0.000000033 -0.000000722 0.000000784 34 1 0.000000081 -0.000001301 0.000000438 35 1 -0.000000069 0.000001072 -0.000001383 36 1 -0.000000071 0.000000877 -0.000001677 37 1 -0.000000018 0.000000359 -0.000002272 38 1 -0.000000039 0.000000891 0.000000928 39 1 -0.000000122 0.000001666 0.000000178 40 1 0.000000067 -0.000000701 -0.000000487 41 1 -0.000000107 0.000002042 0.000000094 42 1 0.000000075 -0.000001476 0.000001663 43 1 0.000000140 -0.000002140 -0.000000934 44 1 -0.000000070 0.000000770 0.000003121 45 1 0.000000107 -0.000001516 -0.000000920 46 1 -0.000000030 0.000000924 -0.000000020 47 1 0.000000054 -0.000000844 -0.000000499 48 1 -0.000000111 0.000001589 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 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 92 DE= 3.64D-11 DEPred=-1.50D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00147 0.00312 0.00343 0.00451 0.00598 Eigenvalues --- 0.00848 0.01068 0.01265 0.01503 0.01573 Eigenvalues --- 0.01812 0.01869 0.02010 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02184 0.02204 0.02210 Eigenvalues --- 0.02214 0.02226 0.02243 0.02269 0.02274 Eigenvalues --- 0.02280 0.02288 0.02305 0.02365 0.02513 Eigenvalues --- 0.02527 0.02777 0.02937 0.03250 0.03875 Eigenvalues --- 0.04906 0.05121 0.05250 0.05557 0.05633 Eigenvalues --- 0.05699 0.05852 0.06407 0.06415 0.06865 Eigenvalues --- 0.08143 0.08241 0.08313 0.09377 0.12542 Eigenvalues --- 0.14500 0.14949 0.15515 0.15977 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16014 Eigenvalues --- 0.16026 0.16106 0.16117 0.16341 0.17139 Eigenvalues --- 0.17764 0.19391 0.20658 0.21960 0.22323 Eigenvalues --- 0.22787 0.23141 0.23386 0.24017 0.24183 Eigenvalues --- 0.24397 0.24730 0.24788 0.24980 0.25146 Eigenvalues --- 0.25306 0.25773 0.25946 0.26906 0.27434 Eigenvalues --- 0.28920 0.29735 0.29829 0.31452 0.31580 Eigenvalues --- 0.32339 0.32788 0.33314 0.34219 0.34518 Eigenvalues --- 0.34574 0.34712 0.34877 0.34932 0.35129 Eigenvalues --- 0.35485 0.35505 0.35512 0.35628 0.35660 Eigenvalues --- 0.35746 0.35804 0.35991 0.36086 0.36330 Eigenvalues --- 0.36908 0.40298 0.40909 0.42127 0.42557 Eigenvalues --- 0.43249 0.43618 0.45047 0.46021 0.46577 Eigenvalues --- 0.46798 0.47199 0.47378 0.47754 0.47924 Eigenvalues --- 0.48122 0.49003 0.50174 0.50558 0.52266 Eigenvalues --- 0.52881 0.53559 0.54874 0.56520 0.61289 Eigenvalues --- 0.63806 0.65203 1.28057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.89628665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39647 0.60353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 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-0.00157 D79 0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 -0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93295 0.00000 0.00004 0.00000 0.00004 -2.93291 D90 0.21048 0.00000 0.00004 0.00000 0.00004 0.21051 D91 0.22422 0.00000 0.00004 0.00000 0.00004 0.22426 D92 -2.91554 0.00000 0.00004 0.00000 0.00004 -2.91550 D93 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13161 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.084852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717588 2.594864 2 9 0 -3.548884 -0.960051 1.777145 3 9 0 -6.994216 -0.946779 -1.385132 4 8 0 -0.814732 0.224333 -1.276505 5 7 0 -2.100903 2.015150 0.698657 6 7 0 1.550645 -1.061463 0.252430 7 7 0 -1.835330 2.723429 -0.423118 8 7 0 -3.641120 3.568935 0.632067 9 7 0 8.615215 1.015999 -1.665444 10 6 0 -1.510279 -0.227863 -0.142809 11 6 0 -0.881165 -1.590428 0.278634 12 6 0 -1.349931 0.812079 0.993764 13 6 0 -2.997593 -0.431977 -0.467433 14 6 0 -0.814170 -2.562914 -0.903295 15 6 0 0.483997 -1.421564 0.894138 16 6 0 -3.942758 -0.784148 0.493863 17 6 0 -3.470352 -0.264283 -1.768849 18 6 0 2.651111 -0.991320 1.079926 19 6 0 -5.287146 -0.962662 0.219549 20 6 0 -4.810680 -0.434005 -2.097303 21 6 0 -3.184569 2.525711 1.303067 22 6 0 2.406354 -1.310034 2.386946 23 6 0 -5.698076 -0.780116 -1.091668 24 6 0 3.944756 -0.575511 0.504434 25 6 0 -2.785582 3.642716 -0.415855 26 6 0 5.143235 -0.716521 1.213993 27 6 0 3.977281 -0.024090 -0.781770 28 6 0 6.345937 -0.307022 0.661196 29 6 0 5.175267 0.386819 -1.344825 30 6 0 6.365644 0.248582 -0.623066 31 6 0 7.609874 0.672947 -1.200409 32 1 0 -1.538168 -2.008875 1.046687 33 1 0 -0.293304 1.071690 1.084134 34 1 0 -1.708874 0.423950 1.946044 35 1 0 -0.148189 -2.172046 -1.673122 36 1 0 -1.807146 -2.710100 -1.334759 37 1 0 -0.434972 -3.531402 -0.568742 38 1 0 -0.996057 1.174849 -1.371524 39 1 0 -2.754129 -0.000358 -2.537219 40 1 0 -5.985245 -1.232239 1.001560 41 1 0 -5.166317 -0.301478 -3.111713 42 1 0 -3.592554 2.113096 2.214418 43 1 0 3.089859 -1.315480 3.222837 44 1 0 -2.856092 4.391350 -1.191422 45 1 0 5.145767 -1.161684 2.202992 46 1 0 3.049083 0.078122 -1.331598 47 1 0 7.270708 -0.420647 1.215340 48 1 0 5.193851 0.815708 -2.340333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605625 4.266513 6.290416 0.000000 5 N 5.066103 3.480174 6.087669 2.960156 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795671 7 N 5.960099 4.620114 6.403905 2.831143 1.352985 8 N 7.148105 4.672411 5.975283 4.776764 2.188824 9 N 9.352006 12.795371 15.734847 9.471109 11.019186 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657724 2.930789 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418724 2.855215 14 C 3.924686 4.151216 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357147 17 C 6.243278 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239153 9.955442 4.363787 5.636121 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599853 21 C 5.930204 3.536667 5.813606 4.191260 1.341758 22 C 1.716892 5.996600 10.135642 5.113760 5.850003 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610671 11.107178 5.144338 6.580216 25 C 7.092853 5.155322 6.302028 4.038603 2.088036 26 C 4.711249 8.713746 12.414756 6.525729 7.759196 27 C 4.967389 8.004201 11.026747 4.823885 6.579855 28 C 6.084897 9.978941 13.511344 7.437216 8.760307 29 C 6.286413 9.363310 12.242403 5.992592 7.731102 30 C 6.763061 10.272277 13.434861 7.210087 8.749293 31 C 8.194840 11.664064 14.694797 8.436884 9.985346 32 H 2.779297 2.382557 6.067145 3.302696 4.078060 33 H 3.339774 3.899621 7.421166 2.561740 2.075120 34 H 3.325781 2.308598 6.396129 3.350247 2.059509 35 H 4.385404 4.993797 6.960769 2.518773 5.193365 36 H 4.793112 3.972439 5.478826 3.098253 5.152578 37 H 3.834860 4.670277 7.097214 3.840663 5.928395 38 H 5.210811 4.581359 6.362342 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324038 3.867799 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595903 4.751922 5.411326 42 H 5.804316 3.104408 5.821589 4.844611 2.128883 43 H 2.454332 6.803622 11.093146 6.153124 6.663977 44 H 8.041775 6.158722 6.757012 4.640951 3.128744 45 H 4.446546 8.707408 12.660964 7.039565 8.054162 46 H 4.890844 7.367175 10.095600 3.866973 5.864842 47 H 6.788565 10.847587 14.509559 8.485259 9.696760 48 H 7.106886 9.825598 12.351832 6.130622 7.992969 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661734 12.728464 0.000000 10 C 3.196929 2.982341 4.422283 10.314613 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531724 2.428256 3.602863 10.315867 1.548867 13 C 4.647679 3.362946 4.198848 11.763893 1.535951 14 C 3.030248 5.405438 6.924490 10.114484 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193471 4.365708 12.868792 2.575219 17 C 5.470966 3.662064 4.526269 12.153631 2.547002 18 C 1.378657 6.015534 7.783872 6.865634 4.403988 19 C 6.838584 5.090710 4.838899 14.168414 3.864707 20 C 6.810389 4.650268 4.984060 13.510873 3.841248 21 C 6.032736 2.199831 1.321740 12.260758 3.532135 22 C 2.313047 6.492855 7.965920 7.770601 4.786519 23 C 7.377649 5.257622 5.110437 14.436951 4.329314 24 C 2.455896 6.719580 8.645128 5.390219 5.504289 25 C 6.432633 1.322165 1.354816 11.766023 4.084402 26 C 3.735009 7.950707 9.791254 4.831918 6.808006 27 C 2.834480 6.439250 8.541007 4.834573 5.528392 28 C 4.871457 8.791615 10.712851 3.509026 7.897646 29 C 4.217420 7.446997 9.579282 3.511681 6.820499 30 C 5.066254 8.568594 10.617694 2.595391 7.904923 31 C 6.467857 9.696418 11.761359 1.159592 9.225354 32 H 3.327041 4.964205 5.975473 10.936028 2.141887 33 H 2.939765 2.716228 4.201008 9.323357 2.162234 34 H 3.962227 3.304016 3.918040 10.953547 2.197181 35 H 2.797710 5.326784 7.104458 9.325285 2.824358 36 H 4.063487 5.509548 6.830676 11.073336 2.769543 37 H 3.273774 6.411327 7.882646 10.187615 3.500153 38 H 3.758192 2.000488 4.091745 9.617078 1.934365 39 H 5.238241 3.568281 4.854994 11.447924 2.707789 40 H 7.574958 5.907521 5.355624 15.011359 4.726909 41 H 7.550669 5.241572 5.596624 13.919701 4.710246 42 H 6.354503 3.227528 2.150735 12.856382 3.920775 43 H 3.355149 7.339160 8.710665 7.736966 5.802737 44 H 7.158017 2.101002 2.148895 11.966979 4.924220 45 H 4.091411 8.409891 10.102274 5.634196 7.118831 46 H 2.460308 5.628541 7.797472 5.654458 4.721719 47 H 5.835834 9.771882 11.632925 3.488634 8.887489 48 H 4.849654 7.531567 9.719677 3.493039 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389534 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828530 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826773 2.529446 3.452181 6.031661 5.404311 22 C 3.915530 4.533652 6.174229 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495322 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168725 26 C 6.158896 6.674303 8.317526 6.586557 4.723122 27 C 5.213671 5.677226 6.993858 5.423873 4.118814 28 C 7.350135 7.783918 9.412277 7.668364 5.971499 29 C 6.574610 6.944643 8.260502 6.690982 5.503746 30 C 7.530688 7.903276 9.389227 7.715748 6.299608 31 C 8.911126 9.225609 10.690017 9.029041 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771366 3.750354 39 H 3.737024 3.885829 2.128282 3.605530 4.927424 40 H 5.167451 5.066105 3.424094 5.669143 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744823 6.269340 5.554748 43 H 4.951056 5.404351 7.173266 5.815711 3.496371 44 H 6.468623 4.455866 4.879413 7.253569 7.021092 45 H 6.341205 6.895801 8.601044 6.865370 4.848993 46 H 4.563305 5.029645 6.129378 4.699281 3.712496 47 H 8.288476 8.711150 10.405280 8.628045 6.867637 48 H 7.039482 7.344202 8.494953 7.041057 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159616 6.817217 4.214688 4.792356 22 C 6.646167 7.273232 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665164 4.190959 7.298581 5.279305 4.852622 26 C 9.114736 9.126650 2.510811 10.480570 10.494042 27 C 8.058036 7.516599 2.481969 9.365531 8.895332 28 C 10.301111 10.112688 3.780918 11.659912 11.493282 29 C 9.374983 8.680465 3.761655 10.664449 10.047842 30 C 10.420038 9.915778 4.270280 11.745835 11.293782 31 C 11.766774 11.134313 5.706053 13.077638 12.501997 32 H 2.754564 3.834603 4.311216 3.979140 4.803564 33 H 4.136552 4.474145 3.595220 5.461187 5.726722 34 H 2.925502 4.168560 4.665042 4.208029 5.167779 35 H 4.584849 3.832166 4.099935 5.608360 4.993951 36 H 3.407930 2.989433 5.353593 4.192829 3.844905 37 H 4.580513 4.618209 4.323659 5.546479 5.574692 38 H 4.000047 2.889827 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387768 4.640396 7.064546 4.038742 5.153881 43 H 7.562229 8.310133 2.211255 8.906090 9.565532 44 H 5.550388 4.731348 8.028789 6.047008 5.284419 45 H 9.255535 9.529866 2.741097 10.621645 10.869816 46 H 7.277476 6.543047 2.667871 8.542951 7.913562 47 H 11.242529 11.149000 4.656681 12.608929 12.527319 48 H 9.698960 8.749937 4.629152 10.934665 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866305 0.000000 23 C 4.793847 8.835347 0.000000 24 C 7.815540 2.539696 9.776176 0.000000 25 C 2.088440 7.703352 5.338612 7.996113 0.000000 26 C 8.937131 3.036213 11.083958 1.399896 9.193774 27 C 7.882901 3.763273 9.709797 1.399801 7.701668 28 C 9.963278 4.416396 12.180090 2.421225 10.007253 29 C 9.026242 4.946949 10.938712 2.420743 8.650952 30 C 10.005092 5.212047 12.116565 2.794831 9.762583 31 C 11.234773 6.624043 13.387484 4.230629 10.839768 32 H 4.831029 4.224207 4.836036 5.693069 5.969552 33 H 3.243689 3.828587 6.113498 4.583718 3.882215 34 H 2.647356 4.487338 5.156665 5.919518 4.135011 35 H 6.336105 4.873695 5.751244 4.903353 6.507536 36 H 6.022386 5.793518 4.350088 6.404957 6.493072 37 H 6.910323 4.663014 5.961820 5.391754 7.550941 38 H 3.710505 5.645985 5.099920 5.567281 3.194694 39 H 4.616720 7.252120 3.371122 7.379534 4.215822 40 H 4.696475 8.505544 2.160668 9.964103 6.001007 41 H 5.604516 9.412639 2.142998 9.806287 5.337809 42 H 1.080399 6.909014 4.871766 8.183134 3.147900 43 H 7.603204 1.079780 9.804559 2.944167 8.505563 44 H 3.132249 8.544229 5.901769 8.590529 1.080246 45 H 9.154301 2.749587 11.339723 2.161278 9.635710 46 H 7.196566 4.020901 8.792436 2.144873 6.898423 47 H 10.862851 5.081890 13.177286 3.404603 10.968167 48 H 9.294966 5.885243 11.078804 3.404178 8.681414 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074901 7.518570 8.387755 33 H 5.724553 4.787507 6.794059 6.022803 6.923411 34 H 6.984838 6.322505 8.189330 7.630373 8.475194 35 H 6.201060 4.735792 7.148498 5.915637 7.027950 36 H 7.666699 6.401566 8.731058 7.638397 8.720940 37 H 6.497544 5.640442 7.608554 6.886911 7.780720 38 H 6.924817 5.149696 7.760977 6.221491 7.457399 39 H 8.772277 6.956583 9.650653 8.027892 9.321814 40 H 11.142448 10.192733 12.370526 11.518850 12.544986 41 H 11.187978 9.439861 12.114737 10.513991 11.810252 42 H 9.236968 8.417072 10.346161 9.618884 10.521094 43 H 2.934376 4.300242 4.263923 5.301914 5.288481 44 H 9.791098 8.146099 10.496868 8.975664 10.125511 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236404 3.322796 0.000000 34 H 9.838762 2.599350 1.779409 0.000000 35 H 8.276773 3.058763 4.259735 4.719459 0.000000 36 H 10.007163 2.497068 4.737583 4.538236 1.776550 37 H 9.099181 2.478859 4.892905 4.857137 1.774753 38 H 8.622252 4.034567 2.556318 3.475373 3.465769 39 H 10.471531 4.284517 4.507676 4.623012 3.500546 40 H 13.903440 4.514609 6.141099 4.682131 6.489097 41 H 12.955062 5.776760 6.575483 6.169364 5.545285 42 H 11.799553 4.751288 3.639659 2.544305 6.733428 43 H 6.629441 5.160917 4.660303 5.261526 5.932038 44 H 11.106892 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835917 5.985256 7.040338 6.638604 46 H 4.601286 5.572672 4.241991 5.787978 3.924595 47 H 2.673355 8.952497 7.710937 9.048766 8.151726 48 H 2.675252 8.047997 6.473127 8.134748 6.157048 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112136 4.660651 2.414699 0.000000 40 H 5.009887 6.209471 6.026408 4.947787 0.000000 41 H 4.499228 6.267754 4.753826 2.497872 4.296042 42 H 6.248804 7.041069 4.525603 5.267608 4.288037 43 H 6.833543 5.631236 6.633597 8.310235 9.343367 44 H 7.179932 8.307801 3.719952 4.594416 6.798935 45 H 7.953381 6.666537 7.480546 9.285830 11.195885 46 H 5.599746 5.074372 4.191368 5.927644 9.422301 47 H 9.703197 8.499249 8.807774 10.712409 13.282494 48 H 7.902940 7.329362 6.275551 7.992191 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055952 0.000000 43 H 10.455581 7.578040 0.000000 44 H 5.572009 4.163240 9.349221 0.000000 45 H 11.632932 9.331804 2.300108 10.314455 0.000000 46 H 8.414613 7.799146 4.763052 7.314006 4.292613 47 H 13.168795 11.199485 4.723375 11.467341 2.457634 48 H 10.448742 9.981477 6.318039 8.882950 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521299490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099557411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3478 802. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000131 -0.000001774 -0.000001070 2 9 0.000000091 -0.000001222 -0.000000423 3 9 -0.000000045 0.000000889 -0.000000285 4 8 -0.000000072 0.000000822 0.000000221 5 7 -0.000000068 -0.000000453 0.000001629 6 7 -0.000000124 -0.000000190 -0.000000727 7 7 0.000000060 0.000000296 0.000001848 8 7 0.000000098 -0.000000543 0.000002649 9 7 0.000000005 0.000001137 0.000000352 10 6 0.000000024 0.000000094 -0.000000082 11 6 0.000000031 -0.000000262 -0.000000918 12 6 0.000000021 -0.000000712 0.000000632 13 6 -0.000000020 0.000000276 -0.000000057 14 6 -0.000000026 0.000000599 -0.000001611 15 6 0.000000152 -0.000000543 -0.000000994 16 6 0.000000021 -0.000000338 -0.000000313 17 6 -0.000000091 0.000001157 -0.000000012 18 6 -0.000000028 -0.000000711 -0.000000726 19 6 -0.000000000 -0.000000179 -0.000000357 20 6 -0.000000055 0.000001377 -0.000000045 21 6 -0.000000052 -0.000000853 0.000001873 22 6 0.000000076 -0.000001639 -0.000000798 23 6 -0.000000066 0.000000686 -0.000000193 24 6 0.000000071 -0.000000334 -0.000000445 25 6 -0.000000078 0.000000302 0.000002597 26 6 0.000000197 -0.000000774 -0.000000553 27 6 -0.000000016 0.000000531 -0.000000253 28 6 0.000000031 -0.000000279 -0.000000617 29 6 0.000000238 0.000000840 0.000000195 30 6 0.000000132 0.000000462 -0.000000102 31 6 -0.000000515 0.000000656 0.000000423 32 1 0.000000036 -0.000000719 -0.000001199 33 1 0.000000070 -0.000000734 0.000000792 34 1 0.000000079 -0.000001323 0.000000435 35 1 -0.000000074 0.000001091 -0.000001361 36 1 -0.000000047 0.000000873 -0.000001665 37 1 -0.000000021 0.000000368 -0.000002265 38 1 -0.000000050 0.000000890 0.000000902 39 1 -0.000000088 0.000001674 0.000000184 40 1 0.000000048 -0.000000700 -0.000000509 41 1 -0.000000127 0.000002043 0.000000079 42 1 0.000000117 -0.000001490 0.000001590 43 1 0.000000151 -0.000002167 -0.000000937 44 1 -0.000000044 0.000000766 0.000003105 45 1 0.000000062 -0.000001416 -0.000000895 46 1 -0.000000083 0.000000810 -0.000000028 47 1 -0.000000024 -0.000000754 -0.000000485 48 1 -0.000000128 0.000001469 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000087 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 93 DE= 1.05D-11 DEPred=-2.08D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00202 0.00299 0.00320 0.00548 0.00592 Eigenvalues --- 0.00911 0.01075 0.01277 0.01507 0.01591 Eigenvalues --- 0.01802 0.01863 0.02006 0.02099 0.02108 Eigenvalues --- 0.02153 0.02165 0.02181 0.02204 0.02209 Eigenvalues --- 0.02214 0.02225 0.02242 0.02268 0.02275 Eigenvalues --- 0.02280 0.02288 0.02311 0.02363 0.02514 Eigenvalues --- 0.02526 0.02789 0.02935 0.03277 0.03878 Eigenvalues --- 0.04915 0.05149 0.05270 0.05577 0.05632 Eigenvalues --- 0.05699 0.05806 0.06241 0.06365 0.06880 Eigenvalues --- 0.08115 0.08244 0.08309 0.09367 0.12545 Eigenvalues --- 0.14290 0.14803 0.15540 0.15974 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16015 Eigenvalues --- 0.16026 0.16107 0.16112 0.16351 0.17126 Eigenvalues --- 0.17859 0.19389 0.20528 0.21914 0.22252 Eigenvalues --- 0.22796 0.22947 0.23343 0.24016 0.24137 Eigenvalues --- 0.24470 0.24700 0.24797 0.24981 0.25134 Eigenvalues --- 0.25318 0.25756 0.25936 0.26917 0.27416 Eigenvalues --- 0.28787 0.29659 0.29814 0.31382 0.31534 Eigenvalues --- 0.32280 0.32709 0.33324 0.34197 0.34517 Eigenvalues --- 0.34573 0.34704 0.34865 0.34927 0.35102 Eigenvalues --- 0.35476 0.35500 0.35505 0.35627 0.35659 Eigenvalues --- 0.35749 0.35794 0.35986 0.36080 0.36321 Eigenvalues --- 0.36932 0.40100 0.40967 0.42116 0.42581 Eigenvalues --- 0.43138 0.43543 0.44946 0.45975 0.46582 Eigenvalues --- 0.46813 0.47154 0.47376 0.47749 0.47898 Eigenvalues --- 0.48114 0.48893 0.50130 0.50574 0.52253 Eigenvalues --- 0.52860 0.53563 0.54831 0.56538 0.61282 Eigenvalues --- 0.63777 0.65226 1.27945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.69732074D-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: 0.34072 0.65928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 -0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 0.00000 1.89329 A36 1.98574 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D115 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.277329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717589 2.594862 2 9 0 -3.548884 -0.960059 1.777142 3 9 0 -6.994215 -0.946775 -1.385136 4 8 0 -0.814731 0.224338 -1.276502 5 7 0 -2.100904 2.015148 0.698665 6 7 0 1.550645 -1.061463 0.252428 7 7 0 -1.835329 2.723433 -0.423107 8 7 0 -3.641124 3.568930 0.632075 9 7 0 8.615216 1.015992 -1.665449 10 6 0 -1.510279 -0.227862 -0.142808 11 6 0 -0.881164 -1.590428 0.278631 12 6 0 -1.349933 0.812077 0.993768 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814169 -2.562911 -0.903300 15 6 0 0.483998 -1.421564 0.894136 16 6 0 -3.942757 -0.784150 0.493860 17 6 0 -3.470351 -0.264276 -1.768849 18 6 0 2.651111 -0.991320 1.079925 19 6 0 -5.287146 -0.962664 0.219545 20 6 0 -4.810679 -0.433998 -2.097304 21 6 0 -3.184573 2.525705 1.303073 22 6 0 2.406354 -1.310035 2.386944 23 6 0 -5.698075 -0.780113 -1.091671 24 6 0 3.944757 -0.575511 0.504433 25 6 0 -2.785583 3.642717 -0.415843 26 6 0 5.143232 -0.716495 1.214003 27 6 0 3.977286 -0.024118 -0.781782 28 6 0 6.345934 -0.306997 0.661205 29 6 0 5.175272 0.386789 -1.344838 30 6 0 6.365645 0.248578 -0.623069 31 6 0 7.609875 0.672941 -1.200413 32 1 0 -1.538168 -2.008877 1.046684 33 1 0 -0.293305 1.071689 1.084139 34 1 0 -1.708876 0.423945 1.946046 35 1 0 -0.148188 -2.172041 -1.673126 36 1 0 -1.807145 -2.710095 -1.334764 37 1 0 -0.434972 -3.531399 -0.568749 38 1 0 -0.996055 1.174855 -1.371518 39 1 0 -2.754129 -0.000347 -2.537218 40 1 0 -5.985244 -1.232244 1.001555 41 1 0 -5.166316 -0.301466 -3.111713 42 1 0 -3.592560 2.113086 2.214421 43 1 0 3.089858 -1.315483 3.222837 44 1 0 -2.856092 4.391355 -1.191408 45 1 0 5.145762 -1.161635 2.203012 46 1 0 3.049091 0.078074 -1.331618 47 1 0 7.270702 -0.420602 1.215358 48 1 0 5.193859 0.815657 -2.340356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605623 4.266513 6.290416 0.000000 5 N 5.066100 3.480175 6.087668 2.960157 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795673 7 N 5.960095 4.620117 6.403908 2.831144 1.352985 8 N 7.148103 4.672412 5.975279 4.776763 2.188824 9 N 9.352007 12.795372 15.734846 9.471109 11.019192 10 C 3.850971 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657721 2.930790 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924687 4.151213 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357148 17 C 6.243277 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239153 9.955442 4.363787 5.636121 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599852 21 C 5.930202 3.536667 5.813601 4.191259 1.341758 22 C 1.716892 5.996599 10.135642 5.113759 5.850001 23 C 7.487790 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610672 11.107178 5.144338 6.580218 25 C 7.092850 5.155324 6.302028 4.038602 2.088036 26 C 4.711249 8.713744 12.414756 6.525727 7.759186 27 C 4.967391 8.004206 11.026748 4.823889 6.579873 28 C 6.084898 9.978940 13.511343 7.437214 8.760299 29 C 6.286414 9.363315 12.242403 5.992595 7.731119 30 C 6.763062 10.272279 13.434860 7.210088 8.749297 31 C 8.194841 11.664066 14.694796 8.436884 9.985352 32 H 2.779297 2.382555 6.067146 3.302696 4.078059 33 H 3.339771 3.899622 7.421166 2.561741 2.075120 34 H 3.325778 2.308598 6.396128 3.350247 2.059509 35 H 4.385404 4.993795 6.960769 2.518774 5.193366 36 H 4.793113 3.972436 5.478825 3.098254 5.152577 37 H 3.834862 4.670273 7.097214 3.840663 5.928395 38 H 5.210807 4.581360 6.362344 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867798 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411324 42 H 5.804314 3.104406 5.821581 4.844610 2.128884 43 H 2.454332 6.803621 11.093146 6.153123 6.663975 44 H 8.041772 6.158724 6.757013 4.640951 3.128744 45 H 4.446546 8.707403 12.660964 7.039561 8.054141 46 H 4.890845 7.367183 10.095602 3.866982 5.864875 47 H 6.788564 10.847584 14.509559 8.485255 9.696745 48 H 7.106888 9.825605 12.351832 6.130628 7.992997 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609352 10.661738 12.728472 0.000000 10 C 3.196930 2.982342 4.422282 10.314614 0.000000 11 C 2.488813 4.473506 5.861850 10.037635 1.558840 12 C 3.531726 2.428256 3.602863 10.315872 1.548867 13 C 4.647680 3.362948 4.198845 11.763893 1.535951 14 C 3.030248 5.405440 6.924488 10.114481 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193474 4.365707 12.868793 2.575219 17 C 5.470967 3.662065 4.526265 12.153630 2.547002 18 C 1.378657 6.015533 7.783873 6.865634 4.403988 19 C 6.838584 5.090713 4.838896 14.168414 3.864707 20 C 6.810390 4.650270 4.984055 13.510871 3.841248 21 C 6.032737 2.199831 1.321740 12.260766 3.532133 22 C 2.313046 6.492851 7.965919 7.770603 4.786518 23 C 7.377650 5.257625 5.110433 14.436950 4.329314 24 C 2.455896 6.719580 8.645130 5.390219 5.504289 25 C 6.432634 1.322165 1.354816 11.766029 4.084401 26 C 3.735011 7.950694 9.791242 4.831918 6.808003 27 C 2.834477 6.439268 8.541028 4.834573 5.528396 28 C 4.871459 8.791604 10.712843 3.509025 7.897644 29 C 4.217418 7.447014 9.579303 3.511681 6.820503 30 C 5.066253 8.568597 10.617700 2.595390 7.904924 31 C 6.467856 9.696421 11.761367 1.159592 9.225355 32 H 3.327041 4.964206 5.975471 10.936028 2.141887 33 H 2.939767 2.716226 4.201008 9.323362 2.162234 34 H 3.962228 3.304016 3.918041 10.953551 2.197181 35 H 2.797709 5.326787 7.104457 9.325281 2.824358 36 H 4.063487 5.509549 6.830673 11.073333 2.769543 37 H 3.273774 6.411329 7.882644 10.187611 3.500153 38 H 3.758191 2.000489 4.091744 9.617077 1.934365 39 H 5.238241 3.568282 4.854989 11.447922 2.707789 40 H 7.574958 5.907524 5.355623 15.011360 4.726909 41 H 7.550670 5.241573 5.596618 13.919699 4.710246 42 H 6.354505 3.227528 2.150735 12.856392 3.920773 43 H 3.355149 7.339156 8.710664 7.736969 5.802736 44 H 7.158018 2.101002 2.148895 11.966984 4.924220 45 H 4.091415 8.409868 10.102250 5.634196 7.118826 46 H 2.460302 5.628576 7.797509 5.654457 4.721728 47 H 5.835836 9.771864 11.632908 3.488634 8.887485 48 H 4.849650 7.531595 9.719711 3.493039 7.131873 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860584 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389535 5.883455 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881505 5.828530 20 C 4.735345 4.804602 2.437983 4.682949 6.160975 21 C 4.826772 2.529446 3.452178 6.031659 5.404311 22 C 3.915530 4.533650 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524793 24 C 4.936654 5.495324 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168724 26 C 6.158898 6.674296 8.317524 6.586566 4.723124 27 C 5.213669 5.677240 6.993861 5.423862 4.118813 28 C 7.350137 7.783912 9.412276 7.668370 5.971500 29 C 6.574608 6.944656 8.260504 6.690971 5.503745 30 C 7.530687 7.903280 9.389228 7.715746 6.299608 31 C 8.911125 9.225613 10.690017 9.029038 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742822 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750352 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424095 5.669142 6.472903 41 H 5.614124 5.714870 3.422368 5.378885 7.016231 42 H 4.981462 2.865658 3.744819 6.269337 5.554748 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468623 4.455866 4.879414 7.253570 7.021092 45 H 6.341210 6.895785 8.601042 6.865386 4.848996 46 H 4.563300 5.029671 6.129384 4.699259 3.712493 47 H 8.288479 8.711139 10.405278 8.628056 6.867639 48 H 7.039477 7.344222 8.494957 7.041040 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490675 4.159612 6.817219 4.214684 4.792351 22 C 6.646167 7.273231 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665165 4.190958 7.298580 5.279306 4.852621 26 C 9.114734 9.126649 2.510811 10.480569 10.494041 27 C 8.058039 7.516600 2.481970 9.365534 8.895332 28 C 10.301109 10.112687 3.780918 11.659911 11.493282 29 C 9.374987 8.680465 3.761655 10.664451 10.047842 30 C 10.420039 9.915778 4.270281 11.745835 11.293782 31 C 11.766775 11.134312 5.706053 13.077639 12.501995 32 H 2.754563 3.834604 4.311216 3.979140 4.803565 33 H 4.136553 4.474144 3.595220 5.461187 5.726722 34 H 2.925502 4.168560 4.665043 4.208029 5.167778 35 H 4.584848 3.832167 4.099935 5.608359 4.993952 36 H 3.407928 2.989434 5.353593 4.192827 3.844906 37 H 4.580511 4.618210 4.323660 5.546477 5.574692 38 H 4.000049 2.889829 4.899358 5.051132 4.203157 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387763 4.640390 7.064549 4.038736 5.153874 43 H 7.562229 8.310133 2.211256 8.906090 9.565532 44 H 5.550390 4.731348 8.028787 6.047010 5.284419 45 H 9.255532 9.529866 2.741098 10.621643 10.869816 46 H 7.277482 6.543050 2.667870 8.542956 7.913563 47 H 11.242526 11.148998 4.656682 12.608927 12.527318 48 H 9.698965 8.749938 4.629152 10.934669 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866305 0.000000 23 C 4.793842 8.835347 0.000000 24 C 7.815543 2.539696 9.776176 0.000000 25 C 2.088440 7.703349 5.338612 7.996114 0.000000 26 C 8.937121 3.036212 11.083958 1.399896 9.193761 27 C 7.882921 3.763275 9.709798 1.399801 7.701688 28 C 9.963271 4.416396 12.180089 2.421225 10.007242 29 C 9.026262 4.946951 10.938713 2.420743 8.650972 30 C 10.005098 5.212048 12.116565 2.794832 9.762587 31 C 11.234780 6.624044 13.387484 4.230629 10.839773 32 H 4.831026 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828585 6.113498 4.583721 3.882214 34 H 2.647356 4.487336 5.156665 5.919520 4.135012 35 H 6.336104 4.873695 5.751244 4.903353 6.507537 36 H 6.022383 5.793519 4.350088 6.404957 6.493072 37 H 6.910321 4.663016 5.961819 5.391755 7.550941 38 H 3.710505 5.645981 5.099922 5.567279 3.194694 39 H 4.616715 7.252119 3.371122 7.379534 4.215820 40 H 4.696473 8.505544 2.160668 9.964103 6.001008 41 H 5.604511 9.412639 2.142998 9.806287 5.337807 42 H 1.080399 6.909015 4.871758 8.183139 3.147900 43 H 7.603204 1.079780 9.804559 2.944168 8.505560 44 H 3.132249 8.544225 5.901771 8.590529 1.080246 45 H 9.154280 2.749584 11.339723 2.161279 9.635686 46 H 7.196601 4.020904 8.792438 2.144873 6.898460 47 H 10.862836 5.081889 13.177284 3.404603 10.968147 48 H 9.294997 5.885246 11.078805 3.404178 8.681447 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807301 6.140259 8.074902 7.518568 8.387755 33 H 5.724544 4.787526 6.794052 6.022819 6.923416 34 H 6.984831 6.322519 8.189325 7.630386 8.475198 35 H 6.201068 4.735778 7.148504 5.915624 7.027947 36 H 7.666707 6.401555 8.731064 7.638386 8.720938 37 H 6.497557 5.640427 7.608564 6.886897 7.780718 38 H 6.924808 5.149704 7.760970 6.221498 7.457399 39 H 8.772276 6.956584 9.650652 8.027891 9.321813 40 H 11.142447 10.192736 12.370525 11.518853 12.544987 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236960 8.417092 10.346156 9.618904 10.521102 43 H 2.934373 4.300247 4.263922 5.301918 5.288484 44 H 9.791084 8.146119 10.496855 8.975684 10.125514 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236409 3.322795 0.000000 34 H 9.838766 2.599349 1.779409 0.000000 35 H 8.276769 3.058763 4.259736 4.719459 0.000000 36 H 10.007160 2.497068 4.737583 4.538235 1.776550 37 H 9.099178 2.478859 4.892906 4.857136 1.774753 38 H 8.622252 4.034567 2.556316 3.475372 3.465770 39 H 10.471529 4.284519 4.507675 4.623011 3.500548 40 H 13.903441 4.514608 6.141099 4.682131 6.489096 41 H 12.955060 5.776762 6.575482 6.169364 5.545286 42 H 11.799562 4.751285 3.639661 2.544305 6.733427 43 H 6.629444 5.160917 4.660301 5.261525 5.932038 44 H 11.106896 6.907166 4.771391 5.186528 7.116388 45 H 4.584847 6.835922 5.985237 7.040323 6.638620 46 H 4.601286 5.572668 4.242023 5.788001 3.924568 47 H 2.673355 8.952500 7.710924 9.048756 8.151736 48 H 2.675251 8.047994 6.473151 8.134766 6.157028 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112138 4.660653 2.414700 0.000000 40 H 5.009885 6.209468 6.026410 4.947787 0.000000 41 H 4.499230 6.267755 4.753828 2.497872 4.296042 42 H 6.248799 7.041066 4.525602 5.267602 4.288031 43 H 6.833543 5.631237 6.633594 8.310234 9.343367 44 H 7.179932 8.307802 3.719953 4.594415 6.798938 45 H 7.953396 6.666561 7.480533 9.285830 11.195883 46 H 5.599725 5.074344 4.191387 5.927645 9.422306 47 H 9.703206 8.499265 8.807763 10.712407 13.282492 48 H 7.902923 7.329340 6.275564 7.992191 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455581 7.578041 0.000000 44 H 5.572008 4.163240 9.349218 0.000000 45 H 11.632934 9.331784 2.300098 10.314429 0.000000 46 H 8.414612 7.799179 4.763058 7.314043 4.292613 47 H 13.168795 11.199472 4.723372 11.467319 2.457633 48 H 10.448740 9.981506 6.318045 8.882984 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521091409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099349309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3437 2641. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000117 -0.000001727 -0.000001117 2 9 0.000000076 -0.000001210 -0.000000404 3 9 -0.000000065 0.000000888 -0.000000284 4 8 -0.000000040 0.000000827 0.000000252 5 7 0.000000095 -0.000000492 0.000001417 6 7 0.000000079 -0.000000176 -0.000000714 7 7 -0.000000141 0.000000250 0.000002033 8 7 -0.000000029 -0.000000349 0.000002556 9 7 -0.000000051 0.000001125 0.000000383 10 6 -0.000000027 0.000000092 0.000000007 11 6 0.000000051 -0.000000237 -0.000000969 12 6 0.000000028 -0.000000673 0.000000667 13 6 0.000000008 0.000000288 -0.000000102 14 6 -0.000000039 0.000000609 -0.000001585 15 6 -0.000000073 -0.000000633 -0.000000868 16 6 0.000000030 -0.000000354 -0.000000314 17 6 -0.000000080 0.000001154 0.000000025 18 6 0.000000164 -0.000000720 -0.000000652 19 6 -0.000000030 -0.000000175 -0.000000380 20 6 -0.000000087 0.000001362 -0.000000016 21 6 0.000000085 -0.000000943 0.000001887 22 6 0.000000096 -0.000001569 -0.000000987 23 6 -0.000000000 0.000000701 -0.000000212 24 6 -0.000000034 -0.000000343 -0.000000499 25 6 0.000000063 0.000000223 0.000002571 26 6 -0.000000032 -0.000000839 -0.000000646 27 6 -0.000000030 0.000000506 -0.000000015 28 6 0.000000052 -0.000000465 -0.000000384 29 6 -0.000000128 0.000000919 0.000000097 30 6 -0.000000019 0.000000415 -0.000000025 31 6 -0.000000017 0.000000817 0.000000192 32 1 0.000000060 -0.000000727 -0.000001211 33 1 0.000000039 -0.000000748 0.000000795 34 1 0.000000078 -0.000001311 0.000000424 35 1 -0.000000059 0.000001097 -0.000001385 36 1 -0.000000049 0.000000869 -0.000001667 37 1 -0.000000008 0.000000358 -0.000002272 38 1 -0.000000066 0.000000908 0.000000872 39 1 -0.000000106 0.000001664 0.000000178 40 1 0.000000049 -0.000000694 -0.000000508 41 1 -0.000000120 0.000002038 0.000000084 42 1 0.000000078 -0.000001509 0.000001652 43 1 0.000000129 -0.000002155 -0.000000941 44 1 -0.000000078 0.000000777 0.000003111 45 1 0.000000107 -0.000001493 -0.000000927 46 1 -0.000000044 0.000000902 -0.000000005 47 1 0.000000065 -0.000000827 -0.000000513 48 1 -0.000000093 0.000001581 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000862 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 0.000000035 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 94 DE= -5.09D-11 DEPred=-3.28D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00150 0.00312 0.00345 0.00449 0.00596 Eigenvalues --- 0.00843 0.01071 0.01257 0.01501 0.01576 Eigenvalues --- 0.01809 0.01866 0.02009 0.02100 0.02108 Eigenvalues --- 0.02152 0.02164 0.02183 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02242 0.02267 0.02274 Eigenvalues --- 0.02280 0.02288 0.02313 0.02365 0.02506 Eigenvalues --- 0.02527 0.02773 0.02929 0.03253 0.03872 Eigenvalues --- 0.04915 0.05120 0.05224 0.05553 0.05633 Eigenvalues --- 0.05698 0.05826 0.06388 0.06408 0.06828 Eigenvalues --- 0.08140 0.08223 0.08314 0.09380 0.12538 Eigenvalues --- 0.14544 0.14735 0.15533 0.15974 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16017 Eigenvalues --- 0.16026 0.16105 0.16117 0.16323 0.17149 Eigenvalues --- 0.17791 0.19399 0.20531 0.21952 0.22321 Eigenvalues --- 0.22790 0.23153 0.23405 0.24006 0.24219 Eigenvalues --- 0.24407 0.24744 0.24784 0.24978 0.25160 Eigenvalues --- 0.25279 0.25756 0.25937 0.26924 0.27438 Eigenvalues --- 0.28813 0.29755 0.29858 0.31388 0.31550 Eigenvalues --- 0.32328 0.32770 0.33308 0.34216 0.34518 Eigenvalues --- 0.34574 0.34704 0.34878 0.34931 0.35138 Eigenvalues --- 0.35479 0.35500 0.35507 0.35631 0.35658 Eigenvalues --- 0.35747 0.35795 0.35992 0.36084 0.36330 Eigenvalues --- 0.36919 0.40249 0.40918 0.42152 0.42541 Eigenvalues --- 0.43179 0.43537 0.45024 0.46018 0.46524 Eigenvalues --- 0.46792 0.47177 0.47377 0.47749 0.47927 Eigenvalues --- 0.48129 0.48974 0.50171 0.50475 0.52257 Eigenvalues --- 0.52859 0.53563 0.54868 0.56490 0.61295 Eigenvalues --- 0.63765 0.65193 1.27979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.09748161D-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: 0.71487 0.28513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 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0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.807416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717591 2.594862 2 9 0 -3.548885 -0.960055 1.777144 3 9 0 -6.994216 -0.946776 -1.385134 4 8 0 -0.814732 0.224335 -1.276504 5 7 0 -2.100902 2.015149 0.698662 6 7 0 1.550645 -1.061463 0.252429 7 7 0 -1.835329 2.723430 -0.423112 8 7 0 -3.641118 3.568935 0.632074 9 7 0 8.615214 1.015998 -1.665446 10 6 0 -1.510279 -0.227863 -0.142809 11 6 0 -0.881165 -1.590429 0.278632 12 6 0 -1.349932 0.812077 0.993766 13 6 0 -2.997593 -0.431976 -0.467434 14 6 0 -0.814170 -2.562913 -0.903299 15 6 0 0.483997 -1.421566 0.894136 16 6 0 -3.942758 -0.784149 0.493861 17 6 0 -3.470352 -0.264279 -1.768849 18 6 0 2.651110 -0.991321 1.079925 19 6 0 -5.287147 -0.962663 0.219547 20 6 0 -4.810680 -0.434001 -2.097304 21 6 0 -3.184568 2.525709 1.303073 22 6 0 2.406353 -1.310036 2.386944 23 6 0 -5.698076 -0.780113 -1.091670 24 6 0 3.944756 -0.575511 0.504434 25 6 0 -2.785580 3.642718 -0.415847 26 6 0 5.143232 -0.716503 1.214000 27 6 0 3.977284 -0.024109 -0.781778 28 6 0 6.345934 -0.307003 0.661203 29 6 0 5.175270 0.386800 -1.344833 30 6 0 6.365643 0.248581 -0.623067 31 6 0 7.609873 0.672946 -1.200411 32 1 0 -1.538168 -2.008877 1.046684 33 1 0 -0.293304 1.071687 1.084136 34 1 0 -1.708875 0.423946 1.946045 35 1 0 -0.148189 -2.172044 -1.673125 36 1 0 -1.807146 -2.710097 -1.334763 37 1 0 -0.434972 -3.531401 -0.568748 38 1 0 -0.996057 1.174851 -1.371522 39 1 0 -2.754129 -0.000353 -2.537219 40 1 0 -5.985245 -1.232241 1.001558 41 1 0 -5.166317 -0.301472 -3.111713 42 1 0 -3.592553 2.113093 2.214422 43 1 0 3.089858 -1.315484 3.222837 44 1 0 -2.856090 4.391354 -1.191413 45 1 0 5.145763 -1.161650 2.203006 46 1 0 3.049088 0.078089 -1.331612 47 1 0 7.270703 -0.420614 1.215353 48 1 0 5.193855 0.815674 -2.340348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605624 4.266513 6.290415 0.000000 5 N 5.066101 3.480175 6.087669 2.960157 0.000000 6 N 2.560480 5.323555 8.701115 3.096113 4.795671 7 N 5.960097 4.620115 6.403906 2.831143 1.352985 8 N 7.148104 4.672413 5.975285 4.776765 2.188824 9 N 9.352006 12.795371 15.734846 9.471108 11.019186 10 C 3.850972 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657722 2.930789 6.372650 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924687 4.151215 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357148 17 C 6.243277 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239153 9.955442 4.363787 5.636120 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599853 21 C 5.930203 3.536669 5.813607 4.191260 1.341758 22 C 1.716892 5.996599 10.135642 5.113759 5.850001 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610671 11.107178 5.144338 6.580215 25 C 7.092851 5.155323 6.302030 4.038603 2.088036 26 C 4.711249 8.713744 12.414756 6.525727 7.759187 27 C 4.967390 8.004204 11.026747 4.823887 6.579865 28 C 6.084897 9.978940 13.511343 7.437214 8.760299 29 C 6.286414 9.363313 12.242403 5.992594 7.731111 30 C 6.763061 10.272277 13.434860 7.210087 8.749293 31 C 8.194841 11.664064 14.694796 8.436883 9.985346 32 H 2.779297 2.382557 6.067145 3.302696 4.078060 33 H 3.339772 3.899621 7.421167 2.561741 2.075120 34 H 3.325780 2.308598 6.396129 3.350247 2.059509 35 H 4.385404 4.993797 6.960769 2.518773 5.193366 36 H 4.793113 3.972438 5.478826 3.098253 5.152578 37 H 3.834861 4.670276 7.097214 3.840663 5.928395 38 H 5.210810 4.581359 6.362342 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324037 3.867799 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342151 5.191410 2.595902 4.751922 5.411326 42 H 5.804314 3.104409 5.821590 4.844612 2.128883 43 H 2.454332 6.803621 11.093146 6.153123 6.663975 44 H 8.041773 6.158723 6.757015 4.640952 3.128744 45 H 4.446546 8.707405 12.660964 7.039562 8.054146 46 H 4.890845 7.367180 10.095601 3.866979 5.864862 47 H 6.788564 10.847584 14.509558 8.485255 9.696747 48 H 7.106887 9.825602 12.351831 6.130625 7.992985 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609352 10.661734 12.728463 0.000000 10 C 3.196929 2.982341 4.422284 10.314613 0.000000 11 C 2.488813 4.473506 5.861851 10.037635 1.558840 12 C 3.531724 2.428256 3.602863 10.315868 1.548867 13 C 4.647679 3.362947 4.198849 11.763892 1.535951 14 C 3.030248 5.405439 6.924490 10.114483 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193472 4.365710 12.868792 2.575219 17 C 5.470966 3.662065 4.526271 12.153630 2.547002 18 C 1.378657 6.015532 7.783871 6.865634 4.403988 19 C 6.838584 5.090711 4.838901 14.168413 3.864707 20 C 6.810389 4.650269 4.984062 13.510871 3.841248 21 C 6.032736 2.199831 1.321740 12.260758 3.532135 22 C 2.313046 6.492853 7.965918 7.770602 4.786519 23 C 7.377649 5.257623 5.110439 14.436950 4.329314 24 C 2.455896 6.719578 8.645126 5.390219 5.504288 25 C 6.432632 1.322165 1.354816 11.766022 4.084402 26 C 3.735010 7.950697 9.791242 4.831918 6.808003 27 C 2.834478 6.439260 8.541018 4.834573 5.528394 28 C 4.871458 8.791605 10.712841 3.509025 7.897644 29 C 4.217418 7.447006 9.579292 3.511681 6.820501 30 C 5.066253 8.568594 10.617693 2.595390 7.904923 31 C 6.467856 9.696417 11.761359 1.159592 9.225354 32 H 3.327041 4.964206 5.975474 10.936028 2.141887 33 H 2.939765 2.716228 4.201008 9.323358 2.162234 34 H 3.962227 3.304016 3.918040 10.953548 2.197181 35 H 2.797710 5.326785 7.104459 9.325283 2.824358 36 H 4.063487 5.509548 6.830677 11.073334 2.769543 37 H 3.273774 6.411328 7.882647 10.187614 3.500153 38 H 3.758192 2.000488 4.091746 9.617076 1.934365 39 H 5.238241 3.568281 4.854995 11.447922 2.707789 40 H 7.574958 5.907523 5.355626 15.011359 4.726909 41 H 7.550669 5.241573 5.596626 13.919699 4.710246 42 H 6.354503 3.227528 2.150735 12.856383 3.920775 43 H 3.355149 7.339158 8.710662 7.736968 5.802736 44 H 7.158017 2.101002 2.148895 11.966978 4.924220 45 H 4.091414 8.409874 10.102254 5.634196 7.118827 46 H 2.460304 5.628563 7.797495 5.654457 4.721725 47 H 5.835836 9.771867 11.632908 3.488634 8.887486 48 H 4.849651 7.531584 9.719696 3.493039 7.131870 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671236 4.389533 5.883455 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826773 2.529446 3.452182 6.031661 5.404311 22 C 3.915530 4.533650 6.174229 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495322 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168724 26 C 6.158897 6.674296 8.317524 6.586564 4.723123 27 C 5.213669 5.677234 6.993860 5.423866 4.118813 28 C 7.350136 7.783912 9.412276 7.668369 5.971500 29 C 6.574608 6.944650 8.260503 6.690975 5.503745 30 C 7.530687 7.903276 9.389227 7.715747 6.299608 31 C 8.911125 9.225609 10.690016 9.029039 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737025 3.885829 2.128282 3.605531 4.927424 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744824 6.269340 5.554748 43 H 4.951056 5.404350 7.173266 5.815712 3.496371 44 H 6.468624 4.455866 4.879414 7.253570 7.021092 45 H 6.341209 6.895789 8.601042 6.865382 4.848995 46 H 4.563302 5.029661 6.129382 4.699266 3.712493 47 H 8.288478 8.711140 10.405278 8.628053 6.867639 48 H 7.039478 7.344214 8.494955 7.041046 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159617 6.817216 4.214689 4.792357 22 C 6.646167 7.273231 1.367401 8.000514 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665166 4.190961 7.298579 5.279307 4.852624 26 C 9.114734 9.126649 2.510811 10.480569 10.494041 27 C 8.058038 7.516599 2.481969 9.365533 8.895331 28 C 10.301109 10.112687 3.780918 11.659911 11.493281 29 C 9.374985 8.680464 3.761655 10.664450 10.047841 30 C 10.420038 9.915778 4.270281 11.745834 11.293781 31 C 11.766774 11.134312 5.706053 13.077638 12.501995 32 H 2.754564 3.834603 4.311216 3.979141 4.803564 33 H 4.136553 4.474145 3.595218 5.461187 5.726722 34 H 2.925502 4.168560 4.665042 4.208029 5.167779 35 H 4.584849 3.832166 4.099935 5.608360 4.993951 36 H 3.407929 2.989433 5.353593 4.192828 3.844905 37 H 4.580512 4.618209 4.323660 5.546478 5.574692 38 H 4.000048 2.889828 4.899359 5.051130 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387769 4.640397 7.064545 4.038743 5.153882 43 H 7.562229 8.310133 2.211256 8.906090 9.565532 44 H 5.550390 4.731350 8.028787 6.047011 5.284422 45 H 9.255533 9.529866 2.741097 10.621644 10.869816 46 H 7.277479 6.543048 2.667870 8.542954 7.913562 47 H 11.242527 11.148998 4.656681 12.608927 12.527318 48 H 9.698962 8.749937 4.629152 10.934667 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793848 8.835347 0.000000 24 C 7.815539 2.539696 9.776176 0.000000 25 C 2.088440 7.703349 5.338614 7.996112 0.000000 26 C 8.937120 3.036212 11.083958 1.399896 9.193763 27 C 7.882912 3.763274 9.709797 1.399801 7.701679 28 C 9.963269 4.416396 12.180089 2.421225 10.007242 29 C 9.026252 4.946950 10.938712 2.420743 8.650962 30 C 10.005092 5.212047 12.116564 2.794832 9.762582 31 C 11.234773 6.624044 13.387483 4.230629 10.839767 32 H 4.831029 4.224207 4.836037 5.693069 5.969553 33 H 3.243689 3.828585 6.113498 4.583718 3.882214 34 H 2.647356 4.487336 5.156665 5.919518 4.135011 35 H 6.336106 4.873695 5.751244 4.903353 6.507537 36 H 6.022386 5.793518 4.350088 6.404957 6.493073 37 H 6.910324 4.663015 5.961819 5.391755 7.550942 38 H 3.710506 5.645983 5.099921 5.567280 3.194695 39 H 4.616720 7.252119 3.371122 7.379534 4.215824 40 H 4.696476 8.505544 2.160668 9.964103 6.001009 41 H 5.604517 9.412639 2.142998 9.806287 5.337811 42 H 1.080399 6.909013 4.871767 8.183134 3.147900 43 H 7.603202 1.079780 9.804559 2.944168 8.505560 44 H 3.132249 8.544226 5.901772 8.590527 1.080246 45 H 9.154284 2.749585 11.339722 2.161278 9.635691 46 H 7.196587 4.020903 8.792437 2.144873 6.898446 47 H 10.862836 5.081889 13.177284 3.404603 10.968150 48 H 9.294983 5.885245 11.078804 3.404178 8.681433 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724544 4.787517 6.794052 6.022812 6.923411 34 H 6.984832 6.322513 8.189325 7.630380 8.475195 35 H 6.201066 4.735783 7.148503 5.915629 7.027948 36 H 7.666705 6.401558 8.731063 7.638390 8.720939 37 H 6.497554 5.640433 7.608562 6.886902 7.780720 38 H 6.924811 5.149701 7.760972 6.221495 7.457398 39 H 8.772276 6.956583 9.650652 8.027891 9.321813 40 H 11.142447 10.192735 12.370525 11.518851 12.544986 41 H 11.187977 9.439860 12.114736 10.513990 11.810251 42 H 9.236958 8.417082 10.346153 9.618893 10.521094 43 H 2.934374 4.300246 4.263922 5.301917 5.288483 44 H 9.791086 8.146110 10.496856 8.975674 10.125510 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236404 3.322796 0.000000 34 H 9.838762 2.599350 1.779409 0.000000 35 H 8.276771 3.058763 4.259735 4.719459 0.000000 36 H 10.007161 2.497068 4.737582 4.538236 1.776550 37 H 9.099180 2.478859 4.892905 4.857137 1.774753 38 H 8.622251 4.034567 2.556318 3.475373 3.465769 39 H 10.471529 4.284518 4.507676 4.623012 3.500547 40 H 13.903440 4.514609 6.141099 4.682131 6.489098 41 H 12.955060 5.776761 6.575483 6.169364 5.545285 42 H 11.799553 4.751289 3.639659 2.544305 6.733429 43 H 6.629443 5.160917 4.660301 5.261525 5.932038 44 H 11.106891 6.907167 4.771392 5.186528 7.116387 45 H 4.584847 6.835921 5.985241 7.040327 6.638615 46 H 4.601286 5.572669 4.242011 5.787992 3.924577 47 H 2.673355 8.952499 7.710926 9.048757 8.151734 48 H 2.675251 8.047995 6.473141 8.134758 6.157035 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112136 4.660651 2.414699 0.000000 40 H 5.009887 6.209470 6.026408 4.947787 0.000000 41 H 4.499228 6.267754 4.753826 2.497872 4.296042 42 H 6.248804 7.041070 4.525603 5.267608 4.288038 43 H 6.833543 5.631237 6.633596 8.310234 9.343367 44 H 7.179933 8.307802 3.719953 4.594418 6.798937 45 H 7.953392 6.666555 7.480537 9.285830 11.195883 46 H 5.599732 5.074353 4.191381 5.927644 9.422304 47 H 9.703204 8.499262 8.807766 10.712407 13.282492 48 H 7.902929 7.329347 6.275559 7.992190 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055953 0.000000 43 H 10.455580 7.578038 0.000000 44 H 5.572012 4.163240 9.349219 0.000000 45 H 11.632933 9.331786 2.300101 10.314435 0.000000 46 H 8.414612 7.799166 4.763057 7.314030 4.292613 47 H 13.168795 11.199470 4.723372 11.467323 2.457633 48 H 10.448740 9.981493 6.318043 8.882970 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520863312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099121296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 579. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000108 -0.000001729 -0.000001137 2 9 0.000000094 -0.000001228 -0.000000404 3 9 -0.000000059 0.000000885 -0.000000279 4 8 -0.000000068 0.000000853 0.000000236 5 7 0.000000106 -0.000000434 0.000001345 6 7 0.000000122 -0.000000161 -0.000000722 7 7 -0.000000046 0.000000370 0.000002097 8 7 -0.000000116 -0.000000390 0.000002531 9 7 -0.000000023 0.000001118 0.000000364 10 6 -0.000000025 0.000000089 0.000000012 11 6 0.000000058 -0.000000210 -0.000000958 12 6 0.000000022 -0.000000652 0.000000660 13 6 0.000000024 0.000000292 -0.000000136 14 6 -0.000000040 0.000000578 -0.000001600 15 6 -0.000000124 -0.000000667 -0.000000817 16 6 0.000000029 -0.000000358 -0.000000295 17 6 -0.000000107 0.000001162 0.000000007 18 6 0.000000221 -0.000000712 -0.000000615 19 6 -0.000000036 -0.000000196 -0.000000384 20 6 -0.000000085 0.000001376 0.000000002 21 6 0.000000048 -0.000000999 0.000001929 22 6 0.000000099 -0.000001559 -0.000001024 23 6 0.000000006 0.000000707 -0.000000245 24 6 -0.000000065 -0.000000339 -0.000000509 25 6 0.000000132 0.000000124 0.000002547 26 6 -0.000000058 -0.000000776 -0.000000633 27 6 -0.000000017 0.000000447 -0.000000026 28 6 0.000000042 -0.000000429 -0.000000335 29 6 -0.000000128 0.000000854 0.000000079 30 6 0.000000004 0.000000426 -0.000000060 31 6 -0.000000071 0.000000807 0.000000221 32 1 0.000000049 -0.000000715 -0.000001212 33 1 0.000000023 -0.000000741 0.000000789 34 1 0.000000080 -0.000001325 0.000000425 35 1 -0.000000057 0.000001100 -0.000001382 36 1 -0.000000050 0.000000870 -0.000001667 37 1 -0.000000013 0.000000359 -0.000002267 38 1 -0.000000046 0.000000904 0.000000898 39 1 -0.000000111 0.000001677 0.000000192 40 1 0.000000048 -0.000000709 -0.000000503 41 1 -0.000000122 0.000002051 0.000000091 42 1 0.000000045 -0.000001523 0.000001654 43 1 0.000000123 -0.000002155 -0.000000945 44 1 -0.000000073 0.000000784 0.000003120 45 1 0.000000106 -0.000001435 -0.000000905 46 1 -0.000000023 0.000000860 -0.000000023 47 1 0.000000063 -0.000000779 -0.000000491 48 1 -0.000000084 0.000001529 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 RMS 0.000000860 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 0.000000059 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 95 DE= 5.14D-11 DEPred=-4.81D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00194 0.00253 0.00311 0.00559 0.00592 Eigenvalues --- 0.00924 0.01082 0.01271 0.01506 0.01582 Eigenvalues --- 0.01803 0.01865 0.02005 0.02100 0.02110 Eigenvalues --- 0.02153 0.02165 0.02182 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02241 0.02266 0.02275 Eigenvalues --- 0.02279 0.02288 0.02313 0.02363 0.02515 Eigenvalues --- 0.02530 0.02823 0.02940 0.03251 0.03874 Eigenvalues --- 0.04898 0.05142 0.05245 0.05572 0.05632 Eigenvalues --- 0.05698 0.05822 0.06293 0.06382 0.06924 Eigenvalues --- 0.08123 0.08222 0.08305 0.09377 0.12561 Eigenvalues --- 0.14344 0.14886 0.15552 0.15971 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16026 0.16100 0.16112 0.16340 0.17130 Eigenvalues --- 0.17778 0.19389 0.20577 0.21924 0.22269 Eigenvalues --- 0.22786 0.22996 0.23358 0.24013 0.24130 Eigenvalues --- 0.24428 0.24700 0.24798 0.24984 0.25145 Eigenvalues --- 0.25273 0.25760 0.25938 0.26892 0.27429 Eigenvalues --- 0.28792 0.29698 0.29847 0.31359 0.31579 Eigenvalues --- 0.32308 0.32743 0.33281 0.34203 0.34518 Eigenvalues --- 0.34573 0.34704 0.34870 0.34926 0.35151 Eigenvalues --- 0.35480 0.35500 0.35505 0.35617 0.35657 Eigenvalues --- 0.35736 0.35798 0.35995 0.36081 0.36335 Eigenvalues --- 0.36906 0.40208 0.40921 0.42158 0.42553 Eigenvalues --- 0.43169 0.43582 0.44982 0.45977 0.46538 Eigenvalues --- 0.46783 0.47142 0.47344 0.47742 0.47937 Eigenvalues --- 0.48110 0.48959 0.50190 0.50516 0.52158 Eigenvalues --- 0.52863 0.53561 0.54883 0.56548 0.61319 Eigenvalues --- 0.63759 0.65167 1.27932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.40581857D-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= 1.94082554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 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0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 -0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00001 0.00001 3.12240 D5 -2.82995 0.00000 0.00000 0.00001 0.00001 -2.82995 D6 -0.74461 0.00000 0.00000 0.00001 0.00001 -0.74460 D7 1.37091 -0.00000 0.00000 0.00001 0.00001 1.37092 D8 3.03571 -0.00000 0.00000 -0.00002 -0.00002 3.03568 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01154 D10 -1.03267 -0.00000 0.00000 -0.00002 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-0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 -0.00000 0.00000 -0.00001 -0.00001 -0.90487 D31 1.26215 -0.00000 0.00000 -0.00001 -0.00001 1.26214 D32 -2.97464 -0.00000 0.00000 -0.00001 -0.00001 -2.97465 D33 -2.97529 -0.00000 0.00000 -0.00001 -0.00001 -2.97529 D34 -0.80828 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D35 1.23812 -0.00000 0.00000 -0.00001 -0.00001 1.23811 D36 1.19094 -0.00000 0.00000 -0.00001 -0.00001 1.19093 D37 -2.92523 -0.00000 0.00000 -0.00001 -0.00001 -2.92524 D38 -0.87884 -0.00000 0.00000 -0.00001 -0.00001 -0.87885 D39 1.23647 -0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84736 -0.00000 0.00000 0.00000 0.00000 -0.84735 D41 -2.95359 -0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99250 D43 1.20685 0.00000 0.00000 0.00000 0.00000 1.20686 D44 -0.89938 0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88365 0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 -0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 -0.00000 0.00000 -0.00000 -0.00000 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00000 -0.00000 0.07890 D50 1.16215 -0.00000 0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 -0.00000 0.00000 -0.00001 -0.00001 -1.98289 D52 -0.95619 -0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18195 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05869 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 D64 -1.21801 -0.00000 0.00000 -0.00001 -0.00001 -1.21802 D65 -2.17722 -0.00000 0.00000 -0.00000 -0.00000 -2.17722 D66 0.95926 -0.00000 0.00000 -0.00001 -0.00001 0.95925 D67 -0.10619 -0.00000 0.00000 -0.00000 -0.00000 -0.10619 D68 3.03029 -0.00000 0.00000 -0.00000 -0.00000 3.03029 D69 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 -0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00001 -0.00001 -3.12286 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93293 -0.00000 0.00000 -0.00007 -0.00007 -2.93300 D90 0.21050 -0.00000 0.00000 -0.00007 -0.00007 0.21043 D91 0.22424 -0.00000 0.00000 -0.00007 -0.00007 0.22417 D92 -2.91552 -0.00000 0.00000 -0.00008 -0.00008 -2.91559 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00001 -0.00001 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00863 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12259 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13282 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.526290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717588 2.594863 2 9 0 -3.548889 -0.960076 1.777134 3 9 0 -6.994205 -0.946765 -1.385160 4 8 0 -0.814726 0.224362 -1.276484 5 7 0 -2.100914 2.015149 0.698695 6 7 0 1.550649 -1.061457 0.252430 7 7 0 -1.835324 2.723452 -0.423062 8 7 0 -3.641172 3.568893 0.632079 9 7 0 8.615222 1.015957 -1.665476 10 6 0 -1.510277 -0.227851 -0.142797 11 6 0 -0.881162 -1.590419 0.278633 12 6 0 -1.349938 0.812078 0.993790 13 6 0 -2.997589 -0.431964 -0.467433 14 6 0 -0.814165 -2.562895 -0.903304 15 6 0 0.484001 -1.421559 0.894138 16 6 0 -3.942757 -0.784154 0.493853 17 6 0 -3.470342 -0.264249 -1.768848 18 6 0 2.651116 -0.991318 1.079925 19 6 0 -5.287143 -0.962669 0.219529 20 6 0 -4.810668 -0.433970 -2.097311 21 6 0 -3.184614 2.525670 1.303077 22 6 0 2.406359 -1.310036 2.386943 23 6 0 -5.698067 -0.780102 -1.091687 24 6 0 3.944762 -0.575513 0.504430 25 6 0 -2.785602 3.642713 -0.415814 26 6 0 5.143230 -0.716432 1.214025 27 6 0 3.977299 -0.024192 -0.781817 28 6 0 6.345932 -0.306943 0.661220 29 6 0 5.175285 0.386707 -1.344879 30 6 0 6.365650 0.248559 -0.623086 31 6 0 7.609880 0.672912 -1.200436 32 1 0 -1.538166 -2.008872 1.046682 33 1 0 -0.293312 1.071693 1.084165 34 1 0 -1.708881 0.423935 1.946064 35 1 0 -0.148182 -2.172022 -1.673126 36 1 0 -1.807141 -2.710076 -1.334771 37 1 0 -0.434969 -3.531386 -0.568758 38 1 0 -0.996048 1.174881 -1.371489 39 1 0 -2.754116 -0.000308 -2.537210 40 1 0 -5.985245 -1.232261 1.001532 41 1 0 -5.166300 -0.301427 -3.111721 42 1 0 -3.592616 2.113029 2.214408 43 1 0 3.089865 -1.315493 3.222835 44 1 0 -2.856106 4.391358 -1.191371 45 1 0 5.145755 -1.161511 2.203061 46 1 0 3.049109 0.077953 -1.331671 47 1 0 7.270694 -0.420496 1.215394 48 1 0 5.193877 0.815517 -2.340421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742510 4.676589 0.000000 4 O 4.605618 4.266512 6.290414 0.000000 5 N 5.066097 3.480176 6.087666 2.960157 0.000000 6 N 2.560480 5.323559 8.701113 3.096111 4.795682 7 N 5.960087 4.620124 6.403919 2.831148 1.352985 8 N 7.148106 4.672389 5.975219 4.776745 2.188824 9 N 9.352009 12.795384 15.734836 9.471106 11.019222 10 C 3.850970 2.894517 5.668665 1.404825 2.467389 11 C 2.836696 3.124037 6.368029 2.390865 3.829408 12 C 3.657718 2.930792 6.372650 2.405412 1.448594 13 C 5.008646 2.370847 4.132818 2.418722 2.855214 14 C 3.924689 4.151204 6.406009 2.812129 5.018029 15 C 1.746906 4.154136 7.832253 3.017838 4.304758 16 C 5.227052 1.353844 3.587264 3.733065 3.357148 17 C 6.243280 3.614462 3.609800 2.744715 3.627638 18 C 2.535912 6.239161 9.955442 4.363782 5.636130 19 C 6.532836 2.334025 2.342933 4.863087 4.387375 20 C 7.389347 4.108552 2.353285 4.132156 4.599848 21 C 5.930207 3.536644 5.813553 4.191244 1.341759 22 C 1.716892 5.996609 10.135647 5.113753 5.850004 23 C 7.487798 3.589080 1.339356 4.989000 4.894733 24 C 3.983822 7.610681 11.107176 5.144334 6.580232 25 C 7.092845 5.155317 6.302006 4.038592 2.088036 26 C 4.711249 8.713746 12.414754 6.525715 7.759169 27 C 4.967394 8.004224 11.026742 4.823896 6.579931 28 C 6.084898 9.978944 13.511339 7.437204 8.760292 29 C 6.286417 9.363332 12.242395 5.992600 7.731176 30 C 6.763064 10.272289 13.434853 7.210084 8.749322 31 C 8.194843 11.664077 14.694787 8.436880 9.985379 32 H 2.779300 2.382549 6.067148 3.302696 4.078054 33 H 3.339766 3.899624 7.421166 2.561739 2.075119 34 H 3.325777 2.308604 6.396133 3.350248 2.059510 35 H 4.385403 4.993788 6.960762 2.518782 5.193370 36 H 4.793116 3.972423 5.478817 3.098260 5.152575 37 H 3.834864 4.670261 7.097207 3.840669 5.928394 38 H 5.210799 4.581360 6.362346 0.972311 2.492477 39 H 6.448017 4.490700 4.494591 2.324036 3.867793 40 H 6.939645 2.571279 2.606876 5.834842 5.072023 41 H 8.342156 5.191410 2.595902 4.751921 5.411320 42 H 5.804323 3.104367 5.821515 4.844592 2.128883 43 H 2.454331 6.803633 11.093152 6.153117 6.663981 44 H 8.041765 6.158719 6.756995 4.640941 3.128744 45 H 4.446545 8.707401 12.660967 7.039546 8.054098 46 H 4.890849 7.367208 10.095596 3.867002 5.864968 47 H 6.788564 10.847584 14.509555 8.485241 9.696720 48 H 7.106892 9.825627 12.351822 6.130639 7.993079 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967013 2.255920 0.000000 9 N 7.609350 10.661756 12.728528 0.000000 10 C 3.196932 2.982347 4.422262 10.314618 0.000000 11 C 2.488813 4.473510 5.861832 10.037632 1.558840 12 C 3.531736 2.428255 3.602862 10.315895 1.548868 13 C 4.647680 3.362957 4.198807 11.763892 1.535951 14 C 3.030244 5.405448 6.924463 10.114466 2.552523 15 C 1.295840 4.929037 6.479995 8.866220 2.545058 16 C 5.505696 4.193484 4.365670 12.868797 2.575219 17 C 5.470964 3.662074 4.526214 12.153619 2.547002 18 C 1.378657 6.015532 7.783891 6.865634 4.403989 19 C 6.838585 5.090724 4.838850 14.168414 3.864707 20 C 6.810387 4.650280 4.983995 13.510858 3.841248 21 C 6.032749 2.199831 1.321740 12.260819 3.532115 22 C 2.313046 6.492845 7.965935 7.770606 4.786518 23 C 7.377648 5.257636 5.110376 14.436942 4.329314 24 C 2.455896 6.719584 8.645159 5.390219 5.504291 25 C 6.432639 1.322165 1.354817 11.766065 4.084392 26 C 3.735016 7.950665 9.791240 4.831917 6.807998 27 C 2.834469 6.439319 8.541103 4.834573 5.528409 28 C 4.871462 8.791582 10.712851 3.509025 7.897640 29 C 4.217412 7.447064 9.579383 3.511681 6.820515 30 C 5.066252 8.568610 10.617746 2.595390 7.904927 31 C 6.467854 9.696437 11.761419 1.159592 9.225358 32 H 3.327041 4.964206 5.975448 10.936026 2.141886 33 H 2.939780 2.716218 4.201018 9.323390 2.162234 34 H 3.962237 3.304016 3.918043 10.953575 2.197183 35 H 2.797703 5.326798 7.104438 9.325262 2.824360 36 H 4.063483 5.509559 6.830638 11.073316 2.769543 37 H 3.273770 6.411335 7.882620 10.187594 3.500153 38 H 3.758189 2.000493 4.091731 9.617078 1.934366 39 H 5.238237 3.568287 4.854941 11.447906 2.707789 40 H 7.574960 5.907536 5.355582 15.011364 4.726909 41 H 7.550666 5.241582 5.596555 13.919679 4.710247 42 H 6.354518 3.227528 2.150735 12.856453 3.920749 43 H 3.355149 7.339150 8.710688 7.736977 5.802737 44 H 7.158020 2.101001 2.148895 11.967016 4.924211 45 H 4.091426 8.409811 10.102217 5.634194 7.118816 46 H 2.460288 5.628670 7.797617 5.654457 4.721752 47 H 5.835842 9.771822 11.632897 3.488633 8.887477 48 H 4.849641 7.531676 9.719821 3.493040 7.131890 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908512 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493728 0.000000 16 C 3.173287 3.085547 1.393360 3.860577 4.490289 17 C 3.557353 3.645101 1.394742 3.617764 4.905883 18 C 3.671236 4.389543 5.883456 4.290830 2.217208 19 C 4.450869 4.387572 2.448597 4.881497 5.828532 20 C 4.735346 4.804601 2.437983 4.682949 6.160975 21 C 4.826756 2.529445 3.452143 6.031637 5.404312 22 C 3.915531 4.533654 6.174231 4.771495 2.436466 23 C 5.073162 5.078433 2.793471 5.202532 6.524794 24 C 4.936654 5.495337 7.011516 5.345913 3.583927 25 C 5.612025 3.472839 4.080514 6.529455 6.168722 26 C 6.158904 6.674285 8.317520 6.586582 4.723129 27 C 5.213661 5.677286 6.993866 5.423827 4.118809 28 C 7.350140 7.783908 9.412272 7.668380 5.971503 29 C 6.574600 6.944700 8.260508 6.690938 5.503741 30 C 7.530685 7.903300 9.389227 7.715734 6.299608 31 C 8.911122 9.225635 10.690015 9.029024 7.717007 32 H 1.093918 2.827717 2.628516 2.152572 2.111247 33 H 2.842761 1.091800 3.461438 4.175111 2.618517 34 H 2.742822 1.089183 2.866758 4.223810 3.053052 35 H 2.164460 4.178698 3.549734 1.090386 2.748399 36 H 2.171207 4.246975 2.712791 1.092624 3.446395 37 H 2.164373 4.705784 4.022897 1.092559 2.726892 38 H 3.222264 2.418969 2.721292 3.771372 3.750348 39 H 3.737029 3.885827 2.128281 3.605539 4.927424 40 H 5.167449 5.066108 3.424095 5.669132 6.472906 41 H 5.614126 5.714869 3.422368 5.378887 7.016231 42 H 4.981440 2.865656 3.744773 6.269306 5.554749 43 H 4.951056 5.404355 7.173269 5.815710 3.496370 44 H 6.468615 4.455864 4.879400 7.253561 7.021088 45 H 6.341223 6.895754 8.601037 6.865423 4.849006 46 H 4.563285 5.029744 6.129394 4.699199 3.712485 47 H 8.288485 8.711122 10.405271 8.628076 6.867644 48 H 7.039465 7.344283 8.494963 7.040990 6.135945 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623107 6.790904 0.000000 19 C 1.383653 2.782481 7.984802 0.000000 20 C 2.755001 1.390384 8.129187 2.423696 0.000000 21 C 3.490639 4.159569 6.817239 4.214643 4.792303 22 C 6.646173 7.273231 1.367401 8.000521 8.541751 23 C 2.365390 2.384830 8.629564 1.386174 1.385123 24 C 7.890285 7.761987 1.475672 9.244411 9.134913 25 C 4.665153 4.190934 7.298587 5.279291 4.852594 26 C 9.114734 9.126643 2.510812 10.480569 10.494037 27 C 8.058049 7.516595 2.481970 9.365539 8.895324 28 C 10.301109 10.112679 3.780919 11.659910 11.493274 29 C 9.374995 8.680458 3.761656 10.664454 10.047831 30 C 10.420043 9.915769 4.270282 11.745836 11.293771 31 C 11.766778 11.134301 5.706054 13.077638 12.501983 32 H 2.754562 3.834609 4.311218 3.979140 4.803570 33 H 4.136555 4.474142 3.595231 5.461188 5.726720 34 H 2.925509 4.168563 4.665052 4.208035 5.167782 35 H 4.584842 3.832167 4.099929 5.608351 4.993949 36 H 3.407917 2.989436 5.353591 4.192815 3.844906 37 H 4.580502 4.618213 4.323658 5.546467 5.574693 38 H 4.000051 2.889830 4.899352 5.051134 4.203159 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151813 3.864815 8.640077 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387711 4.640338 7.064574 4.038674 5.153813 43 H 7.562237 8.310134 2.211256 8.906099 9.565535 44 H 5.550380 4.731326 8.028791 6.046999 5.284396 45 H 9.255531 9.529862 2.741100 10.621644 10.869815 46 H 7.277496 6.543047 2.667870 8.542963 7.913556 47 H 11.242524 11.148989 4.656683 12.608925 12.527310 48 H 9.698976 8.749930 4.629152 10.934673 10.085199 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 4.793795 8.835351 0.000000 24 C 7.815573 2.539697 9.776175 0.000000 25 C 2.088440 7.703352 5.338590 7.996129 0.000000 26 C 8.937122 3.036209 11.083956 1.399896 9.193742 27 C 7.882993 3.763281 9.709795 1.399801 7.701751 28 C 9.963282 4.416395 12.180085 2.421225 10.007232 29 C 9.026336 4.946957 10.938708 2.420743 8.651038 30 C 10.005143 5.212051 12.116559 2.794832 9.762615 31 C 11.234829 6.624047 13.387476 4.230629 10.839806 32 H 4.831004 4.224210 4.836040 5.693070 5.969539 33 H 3.243702 3.828589 6.113498 4.583738 3.882214 34 H 2.647359 4.487342 5.156670 5.919534 4.135012 35 H 6.336088 4.873691 5.751238 4.903343 6.507531 36 H 6.022351 5.793518 4.350081 6.404951 6.493057 37 H 6.910299 4.663015 5.961814 5.391749 7.550931 38 H 3.710493 5.645972 5.099925 5.567275 3.194686 39 H 4.616676 7.252116 3.371122 7.379526 4.215794 40 H 4.696436 8.505554 2.160668 9.964109 6.000996 41 H 5.604462 9.412639 2.142998 9.806279 5.337778 42 H 1.080399 6.909041 4.871694 8.183175 3.147900 43 H 7.603229 1.079780 9.804565 2.944171 8.505568 44 H 3.132249 8.544225 5.901752 8.590539 1.080246 45 H 9.154252 2.749575 11.339724 2.161279 9.635637 46 H 7.196702 4.020912 8.792437 2.144872 6.898562 47 H 10.862829 5.081886 13.177280 3.404604 10.968117 48 H 9.295096 5.885254 11.078799 3.404179 8.681546 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807308 6.140253 8.074908 7.518562 8.387754 33 H 5.724530 4.787585 6.794047 6.022874 6.923441 34 H 6.984822 6.322562 8.189323 7.630428 8.475219 35 H 6.201082 4.735736 7.148511 5.915584 7.027930 36 H 7.666722 6.401521 8.731072 7.638352 8.720924 37 H 6.497583 5.640382 7.608580 6.886854 7.780704 38 H 6.924787 5.149724 7.760952 6.221517 7.457397 39 H 8.772267 6.956574 9.650640 8.027878 9.321799 40 H 11.142450 10.192745 12.370528 11.518860 12.544992 41 H 11.187972 9.439847 12.114727 10.513973 11.810236 42 H 9.236970 8.417166 10.346177 9.618981 10.521154 43 H 2.934366 4.300260 4.263920 5.301931 5.288491 44 H 9.791059 8.146179 10.496839 8.975747 10.125538 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.236435 3.322792 0.000000 34 H 9.838788 2.599342 1.779409 0.000000 35 H 8.276751 3.058763 4.259742 4.719461 0.000000 36 H 10.007144 2.497069 4.737584 4.538233 1.776550 37 H 9.099161 2.478858 4.892909 4.857134 1.774753 38 H 8.622251 4.034566 2.556311 3.475372 3.465778 39 H 10.471513 4.284524 4.507671 4.623013 3.500553 40 H 13.903445 4.514608 6.141102 4.682138 6.489087 41 H 12.955042 5.776768 6.575479 6.169367 5.545285 42 H 11.799619 4.751254 3.639675 2.544308 6.733403 43 H 6.629451 5.160918 4.660306 5.261532 5.932034 44 H 11.106925 6.907155 4.771389 5.186528 7.116382 45 H 4.584846 6.835937 5.985197 7.040293 6.638655 46 H 4.601285 5.572656 4.242118 5.788067 3.924493 47 H 2.673355 8.952508 7.710904 9.048741 8.151755 48 H 2.675252 8.047983 6.473226 8.134824 6.156969 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807092 0.000000 39 H 3.112148 4.660661 2.414700 0.000000 40 H 5.009871 6.209456 6.026413 4.947787 0.000000 41 H 4.499233 6.267758 4.753829 2.497873 4.296041 42 H 6.248755 7.041035 4.525589 5.267557 4.287973 43 H 6.833542 5.631235 6.633586 8.310231 9.343379 44 H 7.179921 8.307793 3.719945 4.594390 6.798929 45 H 7.953432 6.666616 7.480500 9.285824 11.195886 46 H 5.599668 5.074265 4.191435 5.927637 9.422317 47 H 9.703226 8.499299 8.807736 10.712395 13.282493 48 H 7.902872 7.329275 6.275599 7.992177 11.846300 41 42 43 44 45 41 H 0.000000 42 H 6.055884 0.000000 43 H 10.455581 7.578076 0.000000 44 H 5.571981 4.163240 9.349222 0.000000 45 H 11.632934 9.331767 2.300073 10.314374 0.000000 46 H 8.414598 7.799277 4.763074 7.314145 4.292613 47 H 13.168786 11.199477 4.723365 11.467281 2.457632 48 H 10.448719 9.981606 6.318061 8.883084 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832970 0.0629143 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526791448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105048484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000097 -0.000001717 -0.000001071 2 9 -0.000000007 -0.000001236 -0.000000294 3 9 -0.000000392 0.000000867 -0.000000398 4 8 0.000000101 0.000000696 0.000000367 5 7 -0.000000601 -0.000000456 0.000001421 6 7 -0.000000291 -0.000000273 -0.000000511 7 7 -0.000000355 0.000000082 0.000001940 8 7 0.000000324 -0.000000511 0.000002499 9 7 -0.000000450 0.000000958 0.000000512 10 6 -0.000000025 0.000000056 -0.000000051 11 6 0.000000120 -0.000000048 -0.000001128 12 6 0.000000325 -0.000000899 0.000000563 13 6 -0.000000212 0.000000258 0.000000178 14 6 -0.000000101 0.000000792 -0.000001465 15 6 0.000000371 -0.000000490 -0.000001150 16 6 0.000000387 -0.000000254 -0.000000491 17 6 0.000000107 0.000001199 0.000000158 18 6 0.000000021 -0.000000816 -0.000000780 19 6 -0.000000449 -0.000000155 -0.000000702 20 6 -0.000000260 0.000001319 -0.000000131 21 6 0.000000506 -0.000000915 0.000001922 22 6 0.000000001 -0.000001542 -0.000000819 23 6 0.000000486 0.000000691 0.000000204 24 6 0.000000134 -0.000000375 -0.000000511 25 6 0.000000005 0.000000540 0.000002611 26 6 0.000000044 -0.000000737 -0.000000822 27 6 -0.000000082 0.000000524 0.000000088 28 6 -0.000000136 -0.000000354 -0.000000801 29 6 0.000000133 0.000000898 0.000000239 30 6 -0.000000204 0.000000225 0.000000248 31 6 0.000000581 0.000001094 -0.000000002 32 1 0.000000122 -0.000000915 -0.000001150 33 1 0.000000091 -0.000000682 0.000000869 34 1 -0.000000017 -0.000001314 0.000000392 35 1 -0.000000068 0.000001064 -0.000001366 36 1 -0.000000098 0.000000845 -0.000001688 37 1 0.000000044 0.000000318 -0.000002343 38 1 -0.000000012 0.000000949 0.000000892 39 1 -0.000000181 0.000001627 0.000000114 40 1 0.000000161 -0.000000683 -0.000000492 41 1 -0.000000100 0.000002042 0.000000100 42 1 -0.000000010 -0.000001480 0.000001584 43 1 0.000000134 -0.000002114 -0.000000893 44 1 -0.000000138 0.000000821 0.000003120 45 1 0.000000108 -0.000001575 -0.000000822 46 1 -0.000000160 0.000000920 -0.000000065 47 1 0.000000052 -0.000000846 -0.000000507 48 1 -0.000000105 0.000001603 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 RMS 0.000000879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000112 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 96 DE= 5.59D-11 DEPred=-4.53D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00154 0.00313 0.00351 0.00448 0.00597 Eigenvalues --- 0.00866 0.01082 0.01237 0.01502 0.01578 Eigenvalues --- 0.01806 0.01865 0.02009 0.02100 0.02109 Eigenvalues --- 0.02152 0.02165 0.02183 0.02205 0.02210 Eigenvalues --- 0.02214 0.02225 0.02241 0.02265 0.02275 Eigenvalues --- 0.02280 0.02288 0.02321 0.02362 0.02505 Eigenvalues --- 0.02527 0.02793 0.02930 0.03262 0.03868 Eigenvalues --- 0.04922 0.05126 0.05241 0.05558 0.05633 Eigenvalues --- 0.05698 0.05806 0.06387 0.06411 0.06841 Eigenvalues --- 0.08135 0.08219 0.08321 0.09365 0.12521 Eigenvalues --- 0.14455 0.14831 0.15514 0.15980 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16012 0.16016 Eigenvalues --- 0.16026 0.16109 0.16119 0.16328 0.17159 Eigenvalues --- 0.17808 0.19415 0.20485 0.21959 0.22298 Eigenvalues --- 0.22800 0.23140 0.23339 0.23998 0.24197 Eigenvalues --- 0.24397 0.24701 0.24787 0.24984 0.25140 Eigenvalues --- 0.25298 0.25757 0.25942 0.26930 0.27441 Eigenvalues --- 0.28876 0.29738 0.29855 0.31413 0.31593 Eigenvalues --- 0.32308 0.32908 0.33298 0.34205 0.34517 Eigenvalues --- 0.34571 0.34705 0.34877 0.34927 0.35104 Eigenvalues --- 0.35484 0.35503 0.35516 0.35631 0.35657 Eigenvalues --- 0.35746 0.35793 0.35998 0.36083 0.36335 Eigenvalues --- 0.36906 0.40224 0.40924 0.42137 0.42580 Eigenvalues --- 0.43240 0.43594 0.44988 0.46020 0.46509 Eigenvalues --- 0.46795 0.47096 0.47417 0.47747 0.47954 Eigenvalues --- 0.48135 0.48892 0.50220 0.50511 0.52195 Eigenvalues --- 0.52838 0.53553 0.54831 0.56428 0.61259 Eigenvalues --- 0.63718 0.65200 1.28033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.11584439D-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: 0.42456 0.57544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 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1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.458365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717581 2.594864 2 9 0 -3.548888 -0.960078 1.777137 3 9 0 -6.994211 -0.946777 -1.385150 4 8 0 -0.814730 0.224348 -1.276493 5 7 0 -2.100912 2.015148 0.698677 6 7 0 1.550647 -1.061460 0.252429 7 7 0 -1.835327 2.723440 -0.423088 8 7 0 -3.641136 3.568926 0.632081 9 7 0 8.615220 1.015971 -1.665464 10 6 0 -1.510280 -0.227858 -0.142803 11 6 0 -0.881163 -1.590425 0.278633 12 6 0 -1.349941 0.812076 0.993779 13 6 0 -2.997592 -0.431974 -0.467434 14 6 0 -0.814166 -2.562904 -0.903301 15 6 0 0.483999 -1.421560 0.894137 16 6 0 -3.942758 -0.784159 0.493855 17 6 0 -3.470348 -0.264264 -1.768849 18 6 0 2.651113 -0.991316 1.079925 19 6 0 -5.287146 -0.962675 0.219535 20 6 0 -4.810675 -0.433987 -2.097308 21 6 0 -3.184589 2.525697 1.303077 22 6 0 2.406355 -1.310027 2.386945 23 6 0 -5.698073 -0.780113 -1.091681 24 6 0 3.944759 -0.575511 0.504432 25 6 0 -2.785584 3.642722 -0.415828 26 6 0 5.143231 -0.716468 1.214011 27 6 0 3.977292 -0.024149 -0.781797 28 6 0 6.345933 -0.306976 0.661210 29 6 0 5.175278 0.386753 -1.344857 30 6 0 6.365648 0.248568 -0.623078 31 6 0 7.609878 0.672925 -1.200426 32 1 0 -1.538165 -2.008877 1.046684 33 1 0 -0.293314 1.071689 1.084157 34 1 0 -1.708888 0.423939 1.946054 35 1 0 -0.148186 -2.172031 -1.673127 36 1 0 -1.807143 -2.710088 -1.334766 37 1 0 -0.434967 -3.531393 -0.568754 38 1 0 -0.996051 1.174866 -1.371502 39 1 0 -2.754124 -0.000327 -2.537214 40 1 0 -5.985245 -1.232264 1.001541 41 1 0 -5.166310 -0.301447 -3.111717 42 1 0 -3.592584 2.113070 2.214418 43 1 0 3.089859 -1.315475 3.222838 44 1 0 -2.856087 4.391365 -1.191388 45 1 0 5.145759 -1.161582 2.203033 46 1 0 3.049099 0.078024 -1.331641 47 1 0 7.270699 -0.420560 1.215372 48 1 0 5.193867 0.815595 -2.340385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605618 4.266514 6.290415 0.000000 5 N 5.066094 3.480184 6.087668 2.960156 0.000000 6 N 2.560480 5.323558 8.701116 3.096113 4.795679 7 N 5.960085 4.620128 6.403916 2.831144 1.352985 8 N 7.148100 4.672423 5.975274 4.776759 2.188824 9 N 9.352008 12.795382 15.734843 9.471110 11.019211 10 C 3.850968 2.894518 5.668666 1.404825 2.467390 11 C 2.836695 3.124037 6.368031 2.390864 3.829410 12 C 3.657716 2.930793 6.372649 2.405412 1.448594 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924690 4.151205 6.406013 2.812125 5.018028 15 C 1.746906 4.154135 7.832254 3.017838 4.304757 16 C 5.227047 1.353844 3.587265 3.733066 3.357152 17 C 6.243278 3.614463 3.609800 2.744716 3.627638 18 C 2.535912 6.239158 9.955443 4.363784 5.636126 19 C 6.532832 2.334024 2.342933 4.863088 4.387379 20 C 7.389345 4.108552 2.353285 4.132157 4.599849 21 C 5.930201 3.536675 5.813593 4.191255 1.341758 22 C 1.716892 5.996603 10.135645 5.113753 5.850000 23 C 7.487794 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610678 11.107179 5.144337 6.580227 25 C 7.092842 5.155336 6.302033 4.038600 2.088036 26 C 4.711249 8.713747 12.414757 6.525722 7.759182 27 C 4.967392 8.004217 11.026747 4.823893 6.579901 28 C 6.084898 9.978944 13.511343 7.437210 8.760300 29 C 6.286415 9.363326 12.242401 5.992599 7.731148 30 C 6.763063 10.272287 13.434859 7.210088 8.749313 31 C 8.194842 11.664075 14.694794 8.436885 9.985369 32 H 2.779298 2.382551 6.067150 3.302696 4.078059 33 H 3.339760 3.899623 7.421166 2.561743 2.075119 34 H 3.325778 2.308600 6.396125 3.350248 2.059509 35 H 4.385407 4.993788 6.960764 2.518776 5.193366 36 H 4.793116 3.972424 5.478821 3.098257 5.152576 37 H 3.834868 4.670264 7.097212 3.840664 5.928395 38 H 5.210798 4.581363 6.362348 0.972311 2.492475 39 H 6.448016 4.490700 4.494591 2.324037 3.867792 40 H 6.939639 2.571278 2.606878 5.834843 5.072027 41 H 8.342154 5.191410 2.595902 4.751921 5.411319 42 H 5.804318 3.104410 5.821565 4.844605 2.128884 43 H 2.454331 6.803626 11.093149 6.153117 6.663974 44 H 8.041762 6.158738 6.757023 4.640949 3.128744 45 H 4.446546 8.707404 12.660967 7.039555 8.054126 46 H 4.890847 7.367197 10.095601 3.866992 5.864917 47 H 6.788564 10.847586 14.509558 8.485249 9.696739 48 H 7.106889 9.825618 12.351829 6.130634 7.993036 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967010 2.255920 0.000000 9 N 7.609351 10.661749 12.728494 0.000000 10 C 3.196932 2.982344 4.422280 10.314619 0.000000 11 C 2.488813 4.473507 5.861849 10.037634 1.558840 12 C 3.531734 2.428255 3.602863 10.315889 1.548867 13 C 4.647681 3.362955 4.198843 11.763895 1.535951 14 C 3.030246 5.405442 6.924485 10.114473 2.552522 15 C 1.295839 4.929035 6.479997 8.866221 2.545058 16 C 5.505696 4.193484 4.365711 12.868797 2.575219 17 C 5.470967 3.662068 4.526255 12.153627 2.547002 18 C 1.378657 6.015530 7.783878 6.865634 4.403989 19 C 6.838586 5.090723 4.838899 14.168417 3.864707 20 C 6.810390 4.650275 4.984044 13.510867 3.841248 21 C 6.032746 2.199831 1.321740 12.260791 3.532131 22 C 2.313046 6.492843 7.965920 7.770604 4.786517 23 C 7.377650 5.257633 5.110429 14.436949 4.329314 24 C 2.455896 6.719581 8.645140 5.390220 5.504291 25 C 6.432636 1.322165 1.354816 11.766042 4.084402 26 C 3.735013 7.950681 9.791238 4.831918 6.808002 27 C 2.834474 6.439290 8.541058 4.834573 5.528404 28 C 4.871460 8.791595 10.712844 3.509026 7.897644 29 C 4.217415 7.447036 9.579335 3.511681 6.820511 30 C 5.066253 8.568604 10.617717 2.595390 7.904928 31 C 6.467856 9.696431 11.761387 1.159592 9.225360 32 H 3.327041 4.964207 5.975472 10.936027 2.141887 33 H 2.939777 2.716224 4.201009 9.323384 2.162235 34 H 3.962240 3.304016 3.918041 10.953573 2.197181 35 H 2.797707 5.326788 7.104454 9.325272 2.824358 36 H 4.063485 5.509553 6.830668 11.073325 2.769543 37 H 3.273770 6.411330 7.882642 10.187599 3.500153 38 H 3.758189 2.000489 4.091741 9.617078 1.934366 39 H 5.238241 3.568280 4.854975 11.447917 2.707789 40 H 7.574960 5.907536 5.355630 15.011364 4.726909 41 H 7.550669 5.241576 5.596603 13.919691 4.710246 42 H 6.354516 3.227528 2.150735 12.856422 3.920769 43 H 3.355149 7.339146 8.710665 7.736973 5.802734 44 H 7.158018 2.101002 2.148895 11.966993 4.924221 45 H 4.091419 8.409843 10.102233 5.634195 7.118823 46 H 2.460297 5.628615 7.797554 5.654457 4.721741 47 H 5.835838 9.771847 11.632900 3.488635 8.887484 48 H 4.849647 7.531631 9.719756 3.493039 7.131883 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860578 4.490288 17 C 3.557354 3.645100 1.394742 3.617764 4.905884 18 C 3.671236 4.389541 5.883456 4.290832 2.217208 19 C 4.450871 4.387571 2.448597 4.881500 5.828532 20 C 4.735347 4.804600 2.437983 4.682950 6.160976 21 C 4.826771 2.529446 3.452173 6.031655 5.404314 22 C 3.915530 4.533651 6.174229 4.771497 2.436466 23 C 5.073163 5.078431 2.793471 5.202535 6.524794 24 C 4.936654 5.495334 7.011517 5.345916 3.583926 25 C 5.612034 3.472841 4.080534 6.529465 6.168723 26 C 6.158900 6.674296 8.317524 6.586571 4.723126 27 C 5.213666 5.677266 6.993865 5.423846 4.118811 28 C 7.350138 7.783916 9.412276 7.668373 5.971501 29 C 6.574605 6.944681 8.260508 6.690956 5.503743 30 C 7.530687 7.903295 9.389229 7.715739 6.299608 31 C 8.911124 9.225630 10.690019 9.029031 7.717008 32 H 1.093918 2.827720 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175110 2.618514 34 H 2.742823 1.089183 2.866752 4.223811 3.053055 35 H 2.164460 4.178695 3.549733 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222263 2.418969 2.721294 3.771368 3.750347 39 H 3.737029 3.885826 2.128282 3.605538 4.927425 40 H 5.167450 5.066107 3.424095 5.669135 6.472905 41 H 5.614127 5.714867 3.422368 5.378888 7.016232 42 H 4.981460 2.865658 3.744809 6.269331 5.554753 43 H 4.951056 5.404350 7.173266 5.815713 3.496370 44 H 6.468624 4.455866 4.879419 7.253571 7.021089 45 H 6.341215 6.895777 8.601040 6.865401 4.849000 46 H 4.563295 5.029708 6.129390 4.699233 3.712490 47 H 8.288481 8.711138 10.405276 8.628063 6.867641 48 H 7.039473 7.344255 8.494962 7.041018 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790906 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490675 4.159600 6.817227 4.214683 4.792338 22 C 6.646169 7.273231 1.367401 8.000518 8.541750 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890284 7.761990 1.475672 9.244411 9.134917 25 C 4.665175 4.190956 7.298579 5.279316 4.852620 26 C 9.114736 9.126647 2.510811 10.480571 10.494040 27 C 8.058045 7.516599 2.481970 9.365538 8.895330 28 C 10.301111 10.112685 3.780918 11.659912 11.493279 29 C 9.374993 8.680464 3.761655 10.664455 10.047838 30 C 10.420043 9.915776 4.270281 11.745838 11.293778 31 C 11.766779 11.134309 5.706054 13.077641 12.501991 32 H 2.754564 3.834609 4.311216 3.979142 4.803570 33 H 4.136553 4.474143 3.595227 5.461187 5.726721 34 H 2.925502 4.168557 4.665054 4.208028 5.167775 35 H 4.584842 3.832166 4.099934 5.608352 4.993949 36 H 3.407919 2.989437 5.353593 4.192818 3.844908 37 H 4.580505 4.618213 4.323659 5.546472 5.574695 38 H 4.000053 2.889832 4.899352 5.051136 4.203161 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387757 4.640374 7.064562 4.038726 5.153856 43 H 7.562232 8.310133 2.211256 8.906094 9.565533 44 H 5.550401 4.731349 8.028783 6.047023 5.284423 45 H 9.255533 9.529865 2.741099 10.621645 10.869817 46 H 7.277490 6.543050 2.667870 8.542961 7.913561 47 H 11.242527 11.148995 4.656682 12.608928 12.527315 48 H 9.698972 8.749936 4.629152 10.934673 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793834 8.835349 0.000000 24 C 7.815557 2.539697 9.776177 0.000000 25 C 2.088440 7.703343 5.338617 7.996117 0.000000 26 C 8.937122 3.036211 11.083958 1.399896 9.193749 27 C 7.882953 3.763277 9.709798 1.399801 7.701712 28 C 9.963277 4.416396 12.180089 2.421225 10.007234 29 C 9.026296 4.946953 10.938712 2.420743 8.650998 30 C 10.005119 5.212049 12.116564 2.794832 9.762596 31 C 11.234803 6.624046 13.387483 4.230630 10.839784 32 H 4.831026 4.224208 4.836041 5.693069 5.969553 33 H 3.243692 3.828582 6.113498 4.583733 3.882213 34 H 2.647357 4.487343 5.156662 5.919535 4.135012 35 H 6.336101 4.873697 5.751239 4.903350 6.507535 36 H 6.022376 5.793519 4.350084 6.404954 6.493073 37 H 6.910319 4.663018 5.961818 5.391749 7.550941 38 H 3.710501 5.645971 5.099927 5.567275 3.194692 39 H 4.616701 7.252117 3.371122 7.379531 4.215812 40 H 4.696474 8.505548 2.160668 9.964107 6.001021 41 H 5.604496 9.412639 2.142998 9.806284 5.337803 42 H 1.080399 6.909025 4.871743 8.183157 3.147900 43 H 7.603209 1.079780 9.804561 2.944170 8.505554 44 H 3.132249 8.544216 5.901780 8.590528 1.080246 45 H 9.154269 2.749581 11.339724 2.161279 9.635661 46 H 7.196645 4.020907 8.792439 2.144872 6.898501 47 H 10.862834 5.081888 13.177284 3.404603 10.968131 48 H 9.295041 5.885249 11.078804 3.404178 8.681487 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807303 6.140257 8.074904 7.518566 8.387754 33 H 5.724543 4.787558 6.794057 6.022852 6.923435 34 H 6.984837 6.322546 8.189335 7.630414 8.475218 35 H 6.201075 4.735761 7.148507 5.915607 7.027940 36 H 7.666712 6.401541 8.731066 7.638372 8.720932 37 H 6.497564 5.640405 7.608567 6.886875 7.780708 38 H 6.924797 5.149711 7.760961 6.221506 7.457398 39 H 8.772273 6.956581 9.650648 8.027887 9.321808 40 H 11.142449 10.192742 12.370528 11.518858 12.544992 41 H 11.187976 9.439855 12.114733 10.513984 11.810245 42 H 9.236968 8.417127 10.346169 9.618941 10.521128 43 H 2.934371 4.300252 4.263922 5.301923 5.288487 44 H 9.791067 8.146140 10.496843 8.975706 10.125519 45 H 1.084571 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236430 3.322791 0.000000 34 H 9.838787 2.599347 1.779409 0.000000 35 H 8.276761 3.058763 4.259741 4.719461 0.000000 36 H 10.007152 2.497068 4.737584 4.538232 1.776550 37 H 9.099166 2.478859 4.892907 4.857137 1.774753 38 H 8.622252 4.034567 2.556315 3.475371 3.465771 39 H 10.471524 4.284525 4.507674 4.623008 3.500551 40 H 13.903445 4.514608 6.141100 4.682130 6.489088 41 H 12.955053 5.776768 6.575481 6.169359 5.545285 42 H 11.799590 4.751283 3.639663 2.544307 6.733422 43 H 6.629447 5.160917 4.660297 5.261531 5.932040 44 H 11.106903 6.907168 4.771390 5.186528 7.116386 45 H 4.584847 6.835927 5.985223 7.040320 6.638635 46 H 4.601286 5.572663 4.242072 5.788037 3.924537 47 H 2.673355 8.952502 7.710922 9.048760 8.151744 48 H 2.675252 8.047990 6.473193 8.134800 6.157002 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807088 0.000000 39 H 3.112147 4.660660 2.414702 0.000000 40 H 5.009874 6.209461 6.026415 4.947787 0.000000 41 H 4.499234 6.267760 4.753831 2.497872 4.296042 42 H 6.248789 7.041062 4.525598 5.267586 4.288025 43 H 6.833544 5.631240 6.633583 8.310232 9.343372 44 H 7.179935 8.307802 3.719951 4.594409 6.798953 45 H 7.953410 6.666582 7.480516 9.285828 11.195885 46 H 5.599702 5.074308 4.191407 5.927642 9.422312 47 H 9.703214 8.499275 8.807750 10.712403 13.282494 48 H 7.902902 7.329308 6.275579 7.992186 11.846297 41 42 43 44 45 41 H 0.000000 42 H 6.055925 0.000000 43 H 10.455581 7.578053 0.000000 44 H 5.572008 4.163240 9.349208 0.000000 45 H 11.632934 9.331780 2.300090 10.314400 0.000000 46 H 8.414607 7.799224 4.763064 7.314082 4.292613 47 H 13.168792 11.199478 4.723370 11.467297 2.457632 48 H 10.448732 9.981553 6.318051 8.883022 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518016815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7096274766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3339 2935. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3164 2915. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000120 -0.000001709 -0.000001119 2 9 0.000000052 -0.000001183 -0.000000471 3 9 -0.000000043 0.000000890 -0.000000269 4 8 0.000000030 0.000000844 0.000000300 5 7 0.000000018 -0.000000552 0.000001498 6 7 -0.000000014 -0.000000220 -0.000000725 7 7 0.000000026 0.000000255 0.000001928 8 7 0.000000043 -0.000000504 0.000002613 9 7 -0.000000128 0.000001104 0.000000421 10 6 -0.000000076 0.000000058 -0.000000028 11 6 -0.000000019 -0.000000194 -0.000001027 12 6 0.000000038 -0.000000697 0.000000680 13 6 -0.000000051 0.000000316 -0.000000139 14 6 -0.000000017 0.000000591 -0.000001625 15 6 0.000000118 -0.000000587 -0.000000866 16 6 -0.000000003 -0.000000359 -0.000000242 17 6 0.000000009 0.000001154 0.000000130 18 6 -0.000000087 -0.000000728 -0.000000764 19 6 0.000000110 -0.000000167 -0.000000313 20 6 -0.000000116 0.000001354 -0.000000034 21 6 0.000000053 -0.000000827 0.000001871 22 6 0.000000113 -0.000001634 -0.000000799 23 6 -0.000000080 0.000000693 -0.000000257 24 6 0.000000097 -0.000000329 -0.000000462 25 6 -0.000000117 0.000000281 0.000002615 26 6 0.000000112 -0.000000841 -0.000000615 27 6 -0.000000059 0.000000561 -0.000000140 28 6 -0.000000019 -0.000000468 -0.000000386 29 6 -0.000000029 0.000000908 0.000000128 30 6 -0.000000046 0.000000428 -0.000000038 31 6 0.000000039 0.000000825 0.000000159 32 1 0.000000064 -0.000000736 -0.000001200 33 1 0.000000065 -0.000000746 0.000000786 34 1 0.000000070 -0.000001301 0.000000408 35 1 -0.000000067 0.000001093 -0.000001363 36 1 -0.000000036 0.000000863 -0.000001658 37 1 -0.000000008 0.000000369 -0.000002273 38 1 -0.000000102 0.000000881 0.000000870 39 1 -0.000000114 0.000001662 0.000000157 40 1 0.000000037 -0.000000697 -0.000000523 41 1 -0.000000129 0.000002043 0.000000061 42 1 0.000000092 -0.000001483 0.000001594 43 1 0.000000139 -0.000002143 -0.000000941 44 1 -0.000000056 0.000000769 0.000003100 45 1 0.000000084 -0.000001475 -0.000000919 46 1 -0.000000076 0.000000876 -0.000000009 47 1 0.000000061 -0.000000802 -0.000000510 48 1 -0.000000096 0.000001562 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000860 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 0.000000024 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 97 DE= -5.82D-11 DEPred=-6.46D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00172 0.00311 0.00312 0.00474 0.00592 Eigenvalues --- 0.00880 0.01079 0.01253 0.01502 0.01576 Eigenvalues --- 0.01808 0.01867 0.02008 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02183 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02241 0.02265 0.02275 Eigenvalues --- 0.02280 0.02288 0.02312 0.02364 0.02519 Eigenvalues --- 0.02529 0.02792 0.02933 0.03251 0.03871 Eigenvalues --- 0.04911 0.05124 0.05236 0.05564 0.05632 Eigenvalues --- 0.05698 0.05845 0.06353 0.06398 0.06908 Eigenvalues --- 0.08139 0.08228 0.08322 0.09391 0.12537 Eigenvalues --- 0.14471 0.14930 0.15533 0.15976 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16025 0.16103 0.16118 0.16345 0.17152 Eigenvalues --- 0.17822 0.19441 0.20626 0.21944 0.22306 Eigenvalues --- 0.22797 0.23080 0.23361 0.24014 0.24174 Eigenvalues --- 0.24399 0.24713 0.24788 0.24979 0.25139 Eigenvalues --- 0.25280 0.25751 0.25937 0.26918 0.27441 Eigenvalues --- 0.28861 0.29727 0.29846 0.31385 0.31591 Eigenvalues --- 0.32342 0.32800 0.33307 0.34200 0.34518 Eigenvalues --- 0.34572 0.34705 0.34882 0.34929 0.35119 Eigenvalues --- 0.35483 0.35503 0.35506 0.35628 0.35656 Eigenvalues --- 0.35749 0.35799 0.35988 0.36084 0.36335 Eigenvalues --- 0.36918 0.40262 0.40949 0.42149 0.42577 Eigenvalues --- 0.43194 0.43612 0.44962 0.45988 0.46508 Eigenvalues --- 0.46789 0.47172 0.47397 0.47746 0.47923 Eigenvalues --- 0.48119 0.48898 0.50265 0.50543 0.52231 Eigenvalues --- 0.52862 0.53561 0.54887 0.56534 0.61285 Eigenvalues --- 0.63727 0.65250 1.28042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.04825798D-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= 1.72289106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.917039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717575 2.594866 2 9 0 -3.548887 -0.960062 1.777142 3 9 0 -6.994213 -0.946780 -1.385142 4 8 0 -0.814730 0.224343 -1.276497 5 7 0 -2.100911 2.015149 0.698667 6 7 0 1.550647 -1.061461 0.252429 7 7 0 -1.835334 2.723435 -0.423103 8 7 0 -3.641136 3.568926 0.632073 9 7 0 8.615222 1.015978 -1.665454 10 6 0 -1.510280 -0.227859 -0.142805 11 6 0 -0.881163 -1.590424 0.278634 12 6 0 -1.349937 0.812079 0.993772 13 6 0 -2.997592 -0.431975 -0.467434 14 6 0 -0.814166 -2.562907 -0.903298 15 6 0 0.483999 -1.421559 0.894138 16 6 0 -3.942758 -0.784153 0.493859 17 6 0 -3.470349 -0.264275 -1.768849 18 6 0 2.651113 -0.991316 1.079925 19 6 0 -5.287146 -0.962668 0.219542 20 6 0 -4.810677 -0.433999 -2.097306 21 6 0 -3.184584 2.525702 1.303072 22 6 0 2.406355 -1.310023 2.386947 23 6 0 -5.698074 -0.780116 -1.091675 24 6 0 3.944759 -0.575511 0.504432 25 6 0 -2.785592 3.642717 -0.415842 26 6 0 5.143235 -0.716504 1.213999 27 6 0 3.977288 -0.024113 -0.781781 28 6 0 6.345938 -0.307010 0.661199 29 6 0 5.175275 0.386791 -1.344838 30 6 0 6.365649 0.248571 -0.623072 31 6 0 7.609879 0.672930 -1.200418 32 1 0 -1.538165 -2.008875 1.046686 33 1 0 -0.293310 1.071693 1.084145 34 1 0 -1.708881 0.423946 1.946049 35 1 0 -0.148186 -2.172035 -1.673124 36 1 0 -1.807142 -2.710092 -1.334762 37 1 0 -0.434966 -3.531394 -0.568748 38 1 0 -0.996057 1.174859 -1.371514 39 1 0 -2.754126 -0.000344 -2.537217 40 1 0 -5.985245 -1.232251 1.001551 41 1 0 -5.166312 -0.301466 -3.111716 42 1 0 -3.592572 2.113081 2.214418 43 1 0 3.089859 -1.315467 3.222839 44 1 0 -2.856100 4.391355 -1.191406 45 1 0 5.145765 -1.161649 2.203006 46 1 0 3.049092 0.078086 -1.331615 47 1 0 7.270707 -0.420622 1.215350 48 1 0 5.193861 0.815662 -2.340354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066095 3.480176 6.087667 2.960156 0.000000 6 N 2.560480 5.323559 8.701116 3.096114 4.795679 7 N 5.960089 4.620118 6.403907 2.831144 1.352985 8 N 7.148098 4.672411 5.975273 4.776761 2.188824 9 N 9.352006 12.795379 15.734848 9.471112 11.019206 10 C 3.850968 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368030 2.390863 3.829409 12 C 3.657716 2.930790 6.372650 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418724 2.855214 14 C 3.924690 4.151212 6.406014 2.812123 5.018028 15 C 1.746906 4.154136 7.832253 3.017839 4.304757 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239157 9.955443 4.363785 5.636126 19 C 6.532829 2.334024 2.342933 4.863089 4.387374 20 C 7.389342 4.108552 2.353286 4.132158 4.599850 21 C 5.930198 3.536666 5.813596 4.191257 1.341758 22 C 1.716892 5.996602 10.135643 5.113755 5.850000 23 C 7.487791 3.589080 1.339357 4.989002 4.894733 24 C 3.983821 7.610676 11.107179 5.144339 6.580226 25 C 7.092844 5.155324 6.302025 4.038602 2.088036 26 C 4.711249 8.713750 12.414757 6.525727 7.759198 27 C 4.967390 8.004211 11.026748 4.823890 6.579880 28 C 6.084897 9.978946 13.511345 7.437216 8.760313 29 C 6.286414 9.363320 12.242404 5.992597 7.731128 30 C 6.763061 10.272285 13.434862 7.210090 8.749310 31 C 8.194841 11.664072 14.694798 8.436887 9.985366 32 H 2.779298 2.382556 6.067148 3.302696 4.078060 33 H 3.339763 3.899622 7.421166 2.561741 2.075120 34 H 3.325775 2.308599 6.396128 3.350247 2.059509 35 H 4.385407 4.993794 6.960766 2.518774 5.193365 36 H 4.793115 3.972433 5.478823 3.098255 5.152576 37 H 3.834867 4.670273 7.097214 3.840663 5.928395 38 H 5.210802 4.581360 6.362343 0.972311 2.492477 39 H 6.448015 4.490700 4.494591 2.324038 3.867797 40 H 6.939637 2.571278 2.606877 5.834843 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411323 42 H 5.804312 3.104404 5.821575 4.844608 2.128884 43 H 2.454332 6.803624 11.093147 6.153118 6.663973 44 H 8.041766 6.158725 6.757010 4.640950 3.128744 45 H 4.446545 8.707409 12.660965 7.039561 8.054154 46 H 4.890845 7.367187 10.095602 3.866982 5.864878 47 H 6.788564 10.847590 14.509560 8.485257 9.696760 48 H 7.106887 9.825610 12.351833 6.130630 7.993005 6 7 8 9 10 6 N 0.000000 7 N 5.123149 0.000000 8 N 6.967010 2.255920 0.000000 9 N 7.609352 10.661752 12.728491 0.000000 10 C 3.196932 2.982342 4.422281 10.314619 0.000000 11 C 2.488813 4.473507 5.861849 10.037635 1.558840 12 C 3.531733 2.428256 3.602863 10.315883 1.548867 13 C 4.647681 3.362949 4.198842 11.763897 1.535951 14 C 3.030245 5.405440 6.924485 10.114477 2.552522 15 C 1.295839 4.929037 6.479997 8.866221 2.545058 16 C 5.505696 4.193474 4.365704 12.868798 2.575219 17 C 5.470967 3.662065 4.526260 12.153632 2.547002 18 C 1.378657 6.015536 7.783879 6.865634 4.403989 19 C 6.838586 5.090713 4.838893 14.168418 3.864707 20 C 6.810390 4.650269 4.984049 13.510872 3.841248 21 C 6.032744 2.199831 1.321740 12.260784 3.532132 22 C 2.313046 6.492849 7.965919 7.770602 4.786517 23 C 7.377650 5.257624 5.110428 14.436952 4.329314 24 C 2.455896 6.719587 8.645141 5.390219 5.504292 25 C 6.432639 1.322165 1.354816 11.766046 4.084401 26 C 3.735010 7.950705 9.791258 4.831918 6.808006 27 C 2.834478 6.439274 8.541036 4.834573 5.528399 28 C 4.871458 8.791617 10.712860 3.509025 7.897648 29 C 4.217419 7.447022 9.579314 3.511681 6.820507 30 C 5.066253 8.568609 10.617716 2.595390 7.904928 31 C 6.467856 9.696435 11.761384 1.159592 9.225360 32 H 3.327041 4.964206 5.975471 10.936028 2.141888 33 H 2.939775 2.716226 4.201009 9.323376 2.162234 34 H 3.962236 3.304016 3.918040 10.953564 2.197181 35 H 2.797707 5.326786 7.104454 9.325277 2.824357 36 H 4.063485 5.509550 6.830670 11.073329 2.769543 37 H 3.273769 6.411329 7.882642 10.187603 3.500153 38 H 3.758194 2.000489 4.091743 9.617085 1.934365 39 H 5.238241 3.568281 4.854985 11.447923 2.707789 40 H 7.574960 5.907525 5.355620 15.011365 4.726909 41 H 7.550669 5.241572 5.596611 13.919698 4.710246 42 H 6.354512 3.227528 2.150735 12.856410 3.920771 43 H 3.355149 7.339152 8.710663 7.736968 5.802734 44 H 7.158023 2.101002 2.148895 11.967001 4.924219 45 H 4.091413 8.409879 10.102267 5.634196 7.118829 46 H 2.460305 5.628577 7.797512 5.654457 4.721731 47 H 5.835835 9.771878 11.632928 3.488634 8.887489 48 H 4.849652 7.531603 9.719720 3.493039 7.131877 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860583 4.490288 17 C 3.557351 3.645101 1.394742 3.617761 4.905882 18 C 3.671235 4.389539 5.883456 4.290831 2.217207 19 C 4.450872 4.387571 2.448597 4.881504 5.828531 20 C 4.735345 4.804601 2.437983 4.682948 6.160975 21 C 4.826771 2.529446 3.452175 6.031657 5.404313 22 C 3.915530 4.533650 6.174229 4.771497 2.436466 23 C 5.073162 5.078431 2.793470 5.202536 6.524793 24 C 4.936654 5.495332 7.011517 5.345916 3.583926 25 C 5.612033 3.472841 4.080529 6.529464 6.168724 26 C 6.158897 6.674306 8.317526 6.586560 4.723123 27 C 5.213670 5.677247 6.993863 5.423861 4.118814 28 C 7.350136 7.783923 9.412279 7.668364 5.971500 29 C 6.574609 6.944664 8.260507 6.690970 5.503745 30 C 7.530687 7.903290 9.389231 7.715742 6.299608 31 C 8.911126 9.225624 10.690020 9.029034 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175109 2.618514 34 H 2.742824 1.089183 2.866754 4.223812 3.053053 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418970 2.721290 3.771366 3.750351 39 H 3.737026 3.885828 2.128282 3.605532 4.927424 40 H 5.167451 5.066105 3.424095 5.669140 6.472905 41 H 5.614124 5.714869 3.422368 5.378884 7.016231 42 H 4.981461 2.865658 3.744815 6.269334 5.554750 43 H 4.951056 5.404348 7.173265 5.815713 3.496371 44 H 6.468623 4.455866 4.879412 7.253568 7.021091 45 H 6.341208 6.895796 8.601043 6.865379 4.848995 46 H 4.563303 5.029675 6.129385 4.699262 3.712494 47 H 8.288477 8.711151 10.405281 8.628049 6.867638 48 H 7.039479 7.344230 8.494960 7.041040 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159608 6.817225 4.214681 4.792346 22 C 6.646168 7.273230 1.367401 8.000516 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761991 1.475672 9.244411 9.134918 25 C 4.665165 4.190955 7.298584 5.279305 4.852618 26 C 9.114738 9.126649 2.510811 10.480572 10.494042 27 C 8.058042 7.516600 2.481970 9.365536 8.895332 28 C 10.301113 10.112688 3.780918 11.659914 11.493282 29 C 9.374990 8.680466 3.761655 10.664454 10.047842 30 C 10.420043 9.915779 4.270281 11.745838 11.293782 31 C 11.766779 11.134313 5.706053 13.077642 12.501996 32 H 2.754565 3.834606 4.311216 3.979142 4.803567 33 H 4.136553 4.474144 3.595226 5.461187 5.726721 34 H 2.925502 4.168560 4.665049 4.208029 5.167778 35 H 4.584846 3.832164 4.099933 5.608356 4.993948 36 H 3.407925 2.989434 5.353592 4.192824 3.844905 37 H 4.580510 4.618210 4.323657 5.546477 5.574692 38 H 4.000049 2.889828 4.899359 5.051131 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387759 4.640386 7.064556 4.038731 5.153868 43 H 7.562230 8.310132 2.211256 8.906092 9.565532 44 H 5.550389 4.731345 8.028791 6.047009 5.284416 45 H 9.255536 9.529866 2.741097 10.621646 10.869816 46 H 7.277484 6.543050 2.667871 8.542957 7.913563 47 H 11.242531 11.148999 4.656681 12.608930 12.527318 48 H 9.698968 8.749939 4.629152 10.934671 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793838 8.835348 0.000000 24 C 7.815554 2.539696 9.776177 0.000000 25 C 2.088440 7.703348 5.338609 7.996122 0.000000 26 C 8.937136 3.036212 11.083959 1.399896 9.193774 27 C 7.882929 3.763274 9.709799 1.399801 7.701694 28 C 9.963288 4.416396 12.180091 2.421225 10.007257 29 C 9.026273 4.946950 10.938714 2.420743 8.650982 30 C 10.005113 5.212047 12.116566 2.794832 9.762600 31 C 11.234797 6.624043 13.387486 4.230629 10.839788 32 H 4.831026 4.224208 4.836039 5.693069 5.969552 33 H 3.243691 3.828584 6.113498 4.583730 3.882215 34 H 2.647356 4.487339 5.156665 5.919529 4.135011 35 H 6.336102 4.873697 5.751241 4.903350 6.507534 36 H 6.022380 5.793519 4.350086 6.404954 6.493070 37 H 6.910320 4.663017 5.961819 5.391749 7.550940 38 H 3.710503 5.645978 5.099921 5.567283 3.194693 39 H 4.616711 7.252117 3.371122 7.379533 4.215817 40 H 4.696470 8.505546 2.160668 9.964106 6.001007 41 H 5.604506 9.412638 2.142998 9.806286 5.337803 42 H 1.080399 6.909018 4.871753 8.183150 3.147900 43 H 7.603204 1.079780 9.804560 2.944168 8.505557 44 H 3.132249 8.544223 5.901768 8.590536 1.080246 45 H 9.154297 2.749585 11.339724 2.161278 9.635700 46 H 7.196604 4.020902 8.792439 2.144873 6.898461 47 H 10.862855 5.081889 13.177286 3.404603 10.968165 48 H 9.295006 5.885245 11.078806 3.404178 8.681455 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140260 8.074901 7.518569 8.387755 33 H 5.724556 4.787534 6.794065 6.022830 6.923428 34 H 6.984843 6.322526 8.189338 7.630395 8.475210 35 H 6.201063 4.735778 7.148499 5.915623 7.027943 36 H 7.666702 6.401555 8.731059 7.638386 8.720935 37 H 6.497547 5.640425 7.608553 6.886893 7.780710 38 H 6.924813 5.149707 7.760976 6.221503 7.457405 39 H 8.772275 6.956583 9.650652 8.027891 9.321813 40 H 11.142450 10.192739 12.370529 11.518856 12.544991 41 H 11.187977 9.439859 12.114736 10.513989 11.810250 42 H 9.236976 8.417101 10.346174 9.618915 10.521118 43 H 2.934374 4.300245 4.263922 5.301916 5.288482 44 H 9.791096 8.146124 10.496870 8.975693 10.125528 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236422 3.322795 0.000000 34 H 9.838778 2.599349 1.779409 0.000000 35 H 8.276766 3.058763 4.259738 4.719460 0.000000 36 H 10.007156 2.497068 4.737584 4.538235 1.776550 37 H 9.099169 2.478859 4.892907 4.857137 1.774753 38 H 8.622259 4.034567 2.556317 3.475373 3.465769 39 H 10.471530 4.284520 4.507676 4.623011 3.500546 40 H 13.903445 4.514610 6.141099 4.682131 6.489094 41 H 12.955060 5.776764 6.575482 6.169363 5.545283 42 H 11.799579 4.751285 3.639662 2.544305 6.733424 43 H 6.629442 5.160917 4.660298 5.261526 5.932040 44 H 11.106912 6.907166 4.771392 5.186528 7.116385 45 H 4.584848 6.835919 5.985249 7.040335 6.638613 46 H 4.601286 5.572670 4.242028 5.788006 3.924571 47 H 2.673355 8.952498 7.710939 9.048769 8.151730 48 H 2.675252 8.047995 6.473160 8.134774 6.157028 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807086 0.000000 39 H 3.112139 4.660653 2.414699 0.000000 40 H 5.009882 6.209468 6.026409 4.947787 0.000000 41 H 4.499230 6.267755 4.753827 2.497872 4.296042 42 H 6.248795 7.041065 4.525601 5.267598 4.288027 43 H 6.833544 5.631240 6.633590 8.310232 9.343370 44 H 7.179931 8.307800 3.719952 4.594412 6.798937 45 H 7.953389 6.666549 7.480537 9.285829 11.195886 46 H 5.599729 5.074345 4.191388 5.927644 9.422308 47 H 9.703200 8.499254 8.807770 10.712407 13.282496 48 H 7.902924 7.329337 6.275569 7.992191 11.846294 41 42 43 44 45 41 H 0.000000 42 H 6.055939 0.000000 43 H 10.455580 7.578043 0.000000 44 H 5.572005 4.163240 9.349214 0.000000 45 H 11.632933 9.331802 2.300102 10.314443 0.000000 46 H 8.414611 7.799183 4.763056 7.314044 4.292613 47 H 13.168794 11.199492 4.723373 11.467337 2.457633 48 H 10.448740 9.981516 6.318042 8.882992 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520115294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098373116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 770. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000095 -0.000001763 -0.000001040 2 9 0.000000114 -0.000001215 -0.000000378 3 9 -0.000000015 0.000000893 -0.000000277 4 8 -0.000000112 0.000000852 0.000000228 5 7 0.000000013 -0.000000447 0.000001495 6 7 -0.000000072 -0.000000216 -0.000000629 7 7 -0.000000036 0.000000218 0.000002006 8 7 0.000000007 -0.000000399 0.000002594 9 7 -0.000000147 0.000001094 0.000000426 10 6 0.000000053 0.000000088 -0.000000018 11 6 0.000000016 -0.000000223 -0.000000907 12 6 0.000000001 -0.000000649 0.000000646 13 6 0.000000040 0.000000269 -0.000000008 14 6 -0.000000019 0.000000584 -0.000001606 15 6 0.000000152 -0.000000547 -0.000001056 16 6 -0.000000028 -0.000000356 -0.000000380 17 6 -0.000000122 0.000001161 -0.000000035 18 6 0.000000006 -0.000000686 -0.000000761 19 6 -0.000000027 -0.000000174 -0.000000422 20 6 -0.000000119 0.000001363 -0.000000019 21 6 0.000000103 -0.000000958 0.000001853 22 6 0.000000123 -0.000001615 -0.000000900 23 6 -0.000000037 0.000000683 -0.000000157 24 6 0.000000033 -0.000000345 -0.000000442 25 6 -0.000000022 0.000000266 0.000002582 26 6 0.000000055 -0.000000788 -0.000000624 27 6 -0.000000073 0.000000481 -0.000000113 28 6 0.000000014 -0.000000470 -0.000000269 29 6 -0.000000151 0.000000894 0.000000034 30 6 -0.000000156 0.000000355 0.000000081 31 6 0.000000279 0.000000914 0.000000041 32 1 0.000000021 -0.000000712 -0.000001203 33 1 0.000000022 -0.000000745 0.000000787 34 1 0.000000093 -0.000001322 0.000000422 35 1 -0.000000061 0.000001095 -0.000001372 36 1 -0.000000058 0.000000862 -0.000001671 37 1 -0.000000014 0.000000352 -0.000002265 38 1 -0.000000042 0.000000886 0.000000885 39 1 -0.000000066 0.000001681 0.000000169 40 1 0.000000060 -0.000000700 -0.000000514 41 1 -0.000000117 0.000002046 0.000000079 42 1 0.000000079 -0.000001505 0.000001630 43 1 0.000000145 -0.000002163 -0.000000926 44 1 -0.000000057 0.000000774 0.000003109 45 1 0.000000092 -0.000001445 -0.000000911 46 1 -0.000000049 0.000000860 -0.000000008 47 1 0.000000067 -0.000000783 -0.000000511 48 1 -0.000000081 0.000001555 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000040 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 98 DE= -5.28D-11 DEPred=-5.92D-12 R= 8.92D+00 Trust test= 8.92D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00192 0.00303 0.00312 0.00511 0.00592 Eigenvalues --- 0.00894 0.01076 0.01267 0.01503 0.01580 Eigenvalues --- 0.01805 0.01864 0.02006 0.02100 0.02109 Eigenvalues --- 0.02153 0.02164 0.02182 0.02205 0.02210 Eigenvalues --- 0.02215 0.02226 0.02241 0.02264 0.02275 Eigenvalues --- 0.02280 0.02288 0.02312 0.02363 0.02514 Eigenvalues --- 0.02527 0.02793 0.02935 0.03248 0.03871 Eigenvalues --- 0.04915 0.05133 0.05251 0.05566 0.05632 Eigenvalues --- 0.05697 0.05817 0.06302 0.06387 0.06883 Eigenvalues --- 0.08127 0.08221 0.08324 0.09373 0.12538 Eigenvalues --- 0.14410 0.14897 0.15559 0.15978 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16016 Eigenvalues --- 0.16026 0.16101 0.16121 0.16351 0.17148 Eigenvalues --- 0.17832 0.19430 0.20542 0.21937 0.22291 Eigenvalues --- 0.22792 0.23070 0.23353 0.24009 0.24174 Eigenvalues --- 0.24428 0.24704 0.24790 0.24979 0.25149 Eigenvalues --- 0.25306 0.25745 0.25935 0.26925 0.27441 Eigenvalues --- 0.28846 0.29715 0.29864 0.31372 0.31580 Eigenvalues --- 0.32326 0.32780 0.33319 0.34207 0.34518 Eigenvalues --- 0.34572 0.34705 0.34883 0.34924 0.35130 Eigenvalues --- 0.35485 0.35506 0.35507 0.35626 0.35658 Eigenvalues --- 0.35746 0.35803 0.35987 0.36084 0.36330 Eigenvalues --- 0.36924 0.40429 0.40930 0.42185 0.42583 Eigenvalues --- 0.43219 0.43619 0.44975 0.46001 0.46474 Eigenvalues --- 0.46780 0.47182 0.47364 0.47743 0.47915 Eigenvalues --- 0.48116 0.48933 0.50274 0.50549 0.52223 Eigenvalues --- 0.52847 0.53557 0.54892 0.56485 0.61271 Eigenvalues --- 0.63697 0.65324 1.28097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.55740368D-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= 1.91778740D-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 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82995 0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 -0.00000 0.00000 0.00000 0.00000 -0.74461 D7 1.37091 0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03571 0.00000 0.00000 -0.00000 -0.00000 3.03570 D9 0.01153 0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00000 -0.00000 -1.03267 D11 1.05083 0.00000 0.00000 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0.00000 3.13906 D30 -0.90487 -0.00000 0.00000 0.00000 0.00000 -0.90487 D31 1.26215 0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97465 -0.00000 0.00000 0.00000 0.00000 -2.97465 D33 -2.97529 -0.00000 0.00000 -0.00000 -0.00000 -2.97529 D34 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D35 1.23811 -0.00000 0.00000 -0.00000 -0.00000 1.23811 D36 1.19094 -0.00000 0.00000 0.00000 0.00000 1.19094 D37 -2.92524 0.00000 0.00000 -0.00000 -0.00000 -2.92524 D38 -0.87884 -0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.23647 -0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84735 -0.00000 0.00000 0.00000 0.00000 -0.84735 D41 -2.95359 0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99251 D43 1.20685 -0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89938 0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88365 0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 -0.00000 0.00000 -0.00000 -0.00000 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00000 -0.00000 0.07891 D50 1.16215 -0.00000 0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 -0.00000 0.00000 -0.00000 -0.00000 -1.98289 D52 -0.95619 0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.18195 0.00000 0.00000 -0.00000 -0.00000 2.18195 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 D64 -1.21802 -0.00000 0.00000 0.00000 0.00000 -1.21802 D65 -2.17722 -0.00000 0.00000 0.00000 0.00000 -2.17722 D66 0.95925 0.00000 0.00000 0.00000 0.00000 0.95925 D67 -0.10619 -0.00000 0.00000 0.00000 0.00000 -0.10619 D68 3.03028 0.00000 0.00000 0.00000 0.00000 3.03029 D69 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13823 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00001 -0.00001 -3.12286 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93292 -0.00000 0.00000 -0.00005 -0.00005 -2.93298 D90 0.21050 -0.00000 0.00000 -0.00005 -0.00005 0.21045 D91 0.22425 -0.00000 0.00000 -0.00006 -0.00006 0.22419 D92 -2.91551 -0.00000 0.00000 -0.00006 -0.00006 -2.91557 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13282 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.363399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717589 2.594860 2 9 0 -3.548887 -0.960070 1.777137 3 9 0 -6.994212 -0.946770 -1.385147 4 8 0 -0.814730 0.224350 -1.276495 5 7 0 -2.100909 2.015147 0.698680 6 7 0 1.550647 -1.061462 0.252427 7 7 0 -1.835331 2.723439 -0.423086 8 7 0 -3.641138 3.568920 0.632091 9 7 0 8.615220 1.015974 -1.665460 10 6 0 -1.510279 -0.227858 -0.142805 11 6 0 -0.881163 -1.590425 0.278628 12 6 0 -1.349936 0.812075 0.993778 13 6 0 -2.997592 -0.431971 -0.467435 14 6 0 -0.814166 -2.562903 -0.903307 15 6 0 0.483999 -1.421563 0.894134 16 6 0 -3.942758 -0.784153 0.493855 17 6 0 -3.470348 -0.264263 -1.768850 18 6 0 2.651112 -0.991319 1.079924 19 6 0 -5.287146 -0.962668 0.219536 20 6 0 -4.810675 -0.433984 -2.097308 21 6 0 -3.184585 2.525693 1.303085 22 6 0 2.406354 -1.310035 2.386943 23 6 0 -5.698073 -0.780108 -1.091679 24 6 0 3.944758 -0.575512 0.504432 25 6 0 -2.785591 3.642719 -0.415822 26 6 0 5.143228 -0.716451 1.214020 27 6 0 3.977294 -0.024168 -0.781805 28 6 0 6.345930 -0.306957 0.661219 29 6 0 5.175281 0.386735 -1.344864 30 6 0 6.365648 0.248569 -0.623076 31 6 0 7.609878 0.672927 -1.200423 32 1 0 -1.538167 -2.008878 1.046678 33 1 0 -0.293309 1.071688 1.084151 34 1 0 -1.708879 0.423937 1.946053 35 1 0 -0.148184 -2.172029 -1.673131 36 1 0 -1.807142 -2.710085 -1.334774 37 1 0 -0.434969 -3.531392 -0.568761 38 1 0 -0.996055 1.174867 -1.371506 39 1 0 -2.754124 -0.000328 -2.537215 40 1 0 -5.985245 -1.232254 1.001543 41 1 0 -5.166310 -0.301446 -3.111717 42 1 0 -3.592574 2.113066 2.214428 43 1 0 3.089858 -1.315487 3.222836 44 1 0 -2.856099 4.391361 -1.191382 45 1 0 5.145754 -1.161549 2.203048 46 1 0 3.049103 0.077991 -1.331655 47 1 0 7.270694 -0.420526 1.215388 48 1 0 5.193872 0.815563 -2.340398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605620 4.266513 6.290415 0.000000 5 N 5.066095 3.480175 6.087668 2.960157 0.000000 6 N 2.560480 5.323557 8.701115 3.096114 4.795677 7 N 5.960089 4.620118 6.403908 2.831145 1.352985 8 N 7.148098 4.672407 5.975267 4.776760 2.188824 9 N 9.352009 12.795379 15.734843 9.471109 11.019207 10 C 3.850969 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368030 2.390864 3.829409 12 C 3.657716 2.930791 6.372650 2.405412 1.448594 13 C 5.008642 2.370848 4.132818 2.418723 2.855214 14 C 3.924689 4.151211 6.406014 2.812125 5.018028 15 C 1.746906 4.154135 7.832253 3.017840 4.304756 16 C 5.227046 1.353844 3.587264 3.733066 3.357148 17 C 6.243277 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239156 9.955442 4.363785 5.636124 19 C 6.532830 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353285 4.132157 4.599851 21 C 5.930198 3.536663 5.813592 4.191256 1.341759 22 C 1.716892 5.996602 10.135643 5.113756 5.849999 23 C 7.487792 3.589080 1.339356 4.989001 4.894734 24 C 3.983822 7.610676 11.107178 5.144337 6.580224 25 C 7.092844 5.155322 6.302022 4.038601 2.088036 26 C 4.711249 8.713743 12.414756 6.525721 7.759170 27 C 4.967393 8.004217 11.026747 4.823896 6.579908 28 C 6.084898 9.978940 13.511342 7.437209 8.760289 29 C 6.286416 9.363326 12.242402 5.992601 7.731154 30 C 6.763063 10.272284 13.434858 7.210087 8.749310 31 C 8.194843 11.664072 14.694794 8.436885 9.985366 32 H 2.779299 2.382554 6.067147 3.302696 4.078058 33 H 3.339765 3.899623 7.421166 2.561740 2.075120 34 H 3.325774 2.308600 6.396130 3.350247 2.059509 35 H 4.385405 4.993793 6.960767 2.518776 5.193367 36 H 4.793115 3.972432 5.478824 3.098255 5.152577 37 H 3.834866 4.670270 7.097213 3.840665 5.928395 38 H 5.210803 4.581360 6.362343 0.972311 2.492478 39 H 6.448016 4.490700 4.494592 2.324037 3.867796 40 H 6.939637 2.571278 2.606877 5.834842 5.072022 41 H 8.342153 5.191410 2.595902 4.751921 5.411323 42 H 5.804311 3.104399 5.821570 4.844607 2.128883 43 H 2.454331 6.803624 11.093147 6.153120 6.663974 44 H 8.041766 6.158723 6.757008 4.640950 3.128744 45 H 4.446545 8.707398 12.660965 7.039553 8.054107 46 H 4.890848 7.367200 10.095602 3.866998 5.864935 47 H 6.788564 10.847580 14.509557 8.485247 9.696723 48 H 7.106891 9.825620 12.351830 6.130638 7.993049 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609351 10.661752 12.728495 0.000000 10 C 3.196931 2.982343 4.422279 10.314617 0.000000 11 C 2.488813 4.473507 5.861846 10.037634 1.558840 12 C 3.531730 2.428255 3.602863 10.315883 1.548868 13 C 4.647680 3.362949 4.198838 11.763894 1.535951 14 C 3.030246 5.405442 6.924484 10.114473 2.552523 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505695 4.193475 4.365700 12.868796 2.575219 17 C 5.470967 3.662066 4.526255 12.153627 2.547002 18 C 1.378657 6.015533 7.783877 6.865635 4.403988 19 C 6.838585 5.090714 4.838888 14.168416 3.864707 20 C 6.810389 4.650271 4.984043 13.510867 3.841248 21 C 6.032742 2.199831 1.321740 12.260787 3.532130 22 C 2.313046 6.492848 7.965919 7.770606 4.786517 23 C 7.377650 5.257626 5.110422 14.436949 4.329314 24 C 2.455896 6.719584 8.645140 5.390220 5.504290 25 C 6.432638 1.322165 1.354817 11.766048 4.084400 26 C 3.735014 7.950676 9.791227 4.831918 6.807999 27 C 2.834472 6.439304 8.541071 4.834573 5.528405 28 C 4.871461 8.791590 10.712834 3.509026 7.897641 29 C 4.217414 7.447049 9.579347 3.511682 6.820511 30 C 5.066253 8.568608 10.617718 2.595391 7.904926 31 C 6.467856 9.696434 11.761388 1.159592 9.225358 32 H 3.327041 4.964205 5.975467 10.936027 2.141887 33 H 2.939773 2.716225 4.201010 9.323377 2.162234 34 H 3.962232 3.304016 3.918041 10.953564 2.197182 35 H 2.797706 5.326790 7.104455 9.325271 2.824359 36 H 4.063485 5.509551 6.830667 11.073324 2.769543 37 H 3.273771 6.411330 7.882640 10.187601 3.500153 38 H 3.758193 2.000490 4.091743 9.617082 1.934365 39 H 5.238241 3.568281 4.854980 11.447918 2.707789 40 H 7.574960 5.907526 5.355615 15.011363 4.726909 41 H 7.550669 5.241573 5.596606 13.919692 4.710247 42 H 6.354510 3.227528 2.150735 12.856414 3.920768 43 H 3.355150 7.339152 8.710666 7.736975 5.802735 44 H 7.158021 2.101002 2.148895 11.967002 4.924218 45 H 4.091422 8.409831 10.102213 5.634195 7.118819 46 H 2.460293 5.628641 7.797578 5.654458 4.721745 47 H 5.835840 9.771837 11.632884 3.488634 8.887479 48 H 4.849645 7.531652 9.719777 3.493040 7.131885 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860583 4.490288 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671236 4.389537 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828531 20 C 4.735345 4.804602 2.437983 4.682950 6.160975 21 C 4.826768 2.529446 3.452171 6.031655 5.404311 22 C 3.915530 4.533649 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793471 5.202536 6.524793 24 C 4.936654 5.495329 7.011516 5.345916 3.583926 25 C 5.612032 3.472840 4.080527 6.529464 6.168724 26 C 6.158902 6.674284 8.317522 6.586578 4.723127 27 C 5.213664 5.677268 6.993866 5.423839 4.118810 28 C 7.350139 7.783905 9.412274 7.668378 5.971502 29 C 6.574603 6.944682 8.260509 6.690950 5.503742 30 C 7.530686 7.903289 9.389228 7.715739 6.299608 31 C 8.911124 9.225624 10.690018 9.029030 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742822 1.089183 2.866755 4.223811 3.053050 35 H 2.164460 4.178694 3.549736 1.090386 2.748400 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771368 3.750351 39 H 3.737027 3.885828 2.128282 3.605535 4.927424 40 H 5.167451 5.066106 3.424095 5.669139 6.472904 41 H 5.614125 5.714870 3.422368 5.378886 7.016231 42 H 4.981457 2.865657 3.744811 6.269331 5.554748 43 H 4.951056 5.404349 7.173266 5.815712 3.496370 44 H 6.468622 4.455866 4.879411 7.253569 7.021091 45 H 6.341219 6.895761 8.601038 6.865413 4.849003 46 H 4.563290 5.029718 6.129393 4.699218 3.712487 47 H 8.288483 8.711123 10.405273 8.628071 6.867642 48 H 7.039470 7.344260 8.494964 7.041008 6.135947 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383653 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490668 4.159604 6.817223 4.214677 4.792342 22 C 6.646168 7.273231 1.367401 8.000516 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761990 1.475672 9.244410 9.134917 25 C 4.665163 4.190953 7.298582 5.279303 4.852615 26 C 9.114733 9.126647 2.510812 10.480568 10.494040 27 C 8.058046 7.516600 2.481970 9.365538 8.895331 28 C 10.301108 10.112684 3.780919 11.659910 11.493279 29 C 9.374993 8.680464 3.761656 10.664455 10.047839 30 C 10.420042 9.915776 4.270282 11.745837 11.293779 31 C 11.766778 11.134309 5.706054 13.077640 12.501992 32 H 2.754564 3.834606 4.311217 3.979141 4.803567 33 H 4.136553 4.474143 3.595223 5.461187 5.726721 34 H 2.925504 4.168561 4.665046 4.208031 5.167779 35 H 4.584846 3.832167 4.099933 5.608357 4.993951 36 H 3.407925 2.989435 5.353592 4.192824 3.844907 37 H 4.580509 4.618211 4.323659 5.546475 5.574693 38 H 4.000049 2.889827 4.899357 5.051131 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387754 4.640381 7.064554 4.038725 5.153863 43 H 7.562231 8.310132 2.211256 8.906092 9.565532 44 H 5.550387 4.731343 8.028789 6.047007 5.284413 45 H 9.255529 9.529864 2.741099 10.621642 10.869816 46 H 7.277493 6.543052 2.667870 8.542963 7.913562 47 H 11.242523 11.148994 4.656682 12.608924 12.527315 48 H 9.698974 8.749937 4.629153 10.934674 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793834 8.835348 0.000000 24 C 7.815552 2.539697 9.776176 0.000000 25 C 2.088440 7.703347 5.338607 7.996121 0.000000 26 C 8.937108 3.036210 11.083957 1.399896 9.193743 27 C 7.882960 3.763279 9.709799 1.399801 7.701728 28 C 9.963263 4.416396 12.180088 2.421225 10.007229 29 C 9.026302 4.946955 10.938713 2.420743 8.651013 30 C 10.005115 5.212050 12.116564 2.794832 9.762601 31 C 11.234800 6.624047 13.387482 4.230630 10.839790 32 H 4.831022 4.224208 4.836038 5.693069 5.969549 33 H 3.243692 3.828583 6.113498 4.583727 3.882214 34 H 2.647357 4.487336 5.156667 5.919526 4.135012 35 H 6.336102 4.873695 5.751243 4.903348 6.507537 36 H 6.022377 5.793519 4.350086 6.404954 6.493069 37 H 6.910317 4.663017 5.961818 5.391751 7.550939 38 H 3.710503 5.645978 5.099921 5.567280 3.194693 39 H 4.616708 7.252117 3.371122 7.379531 4.215814 40 H 4.696466 8.505546 2.160668 9.964106 6.001006 41 H 5.604502 9.412639 2.142998 9.806285 5.337800 42 H 1.080399 6.909018 4.871747 8.183149 3.147900 43 H 7.603206 1.079780 9.804560 2.944170 8.505559 44 H 3.132249 8.544223 5.901766 8.590534 1.080246 45 H 9.154247 2.749578 11.339723 2.161279 9.635647 46 H 7.196664 4.020909 8.792441 2.144872 6.898529 47 H 10.862815 5.081887 13.177282 3.404604 10.968120 48 H 9.295055 5.885251 11.078805 3.404179 8.681511 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807305 6.140255 8.074906 7.518564 8.387754 33 H 5.724529 4.787561 6.794044 6.022852 6.923428 34 H 6.984821 6.322545 8.189319 7.630411 8.475208 35 H 6.201080 4.735751 7.148511 5.915599 7.027938 36 H 7.666718 6.401533 8.731071 7.638365 8.720931 37 H 6.497575 5.640397 7.608576 6.886868 7.780709 38 H 6.924798 5.149722 7.760962 6.221515 7.457402 39 H 8.772273 6.956582 9.650648 8.027888 9.321809 40 H 11.142446 10.192742 12.370525 11.518858 12.544990 41 H 11.187976 9.439856 12.114734 10.513985 11.810246 42 H 9.236949 8.417131 10.346151 9.618943 10.521120 43 H 2.934368 4.300255 4.263921 5.301927 5.288488 44 H 9.791064 8.146159 10.496841 8.975726 10.125528 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236422 3.322794 0.000000 34 H 9.838777 2.599347 1.779409 0.000000 35 H 8.276760 3.058763 4.259738 4.719460 0.000000 36 H 10.007152 2.497069 4.737583 4.538235 1.776550 37 H 9.099168 2.478859 4.892907 4.857135 1.774753 38 H 8.622256 4.034567 2.556316 3.475373 3.465772 39 H 10.471525 4.284521 4.507674 4.623012 3.500550 40 H 13.903444 4.514608 6.141100 4.682134 6.489094 41 H 12.955054 5.776764 6.575481 6.169364 5.545286 42 H 11.799583 4.751279 3.639663 2.544306 6.733422 43 H 6.629449 5.160917 4.660300 5.261525 5.932038 44 H 11.106913 6.907164 4.771391 5.186528 7.116388 45 H 4.584847 6.835931 5.985205 7.040299 6.638646 46 H 4.601286 5.572660 4.242083 5.788043 3.924518 47 H 2.673355 8.952505 7.710905 9.048741 8.151752 48 H 2.675252 8.047987 6.473198 8.134802 6.156989 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807088 0.000000 39 H 3.112142 4.660656 2.414698 0.000000 40 H 5.009881 6.209466 6.026410 4.947787 0.000000 41 H 4.499231 6.267757 4.753826 2.497872 4.296041 42 H 6.248791 7.041060 4.525600 5.267594 4.288021 43 H 6.833543 5.631238 6.633591 8.310232 9.343370 44 H 7.179931 8.307800 3.719952 4.594409 6.798935 45 H 7.953421 6.666600 7.480515 9.285829 11.195881 46 H 5.599687 5.074289 4.191424 5.927644 9.422315 47 H 9.703222 8.499289 8.807749 10.712403 13.282490 48 H 7.902890 7.329295 6.275592 7.992187 11.846299 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455580 7.578045 0.000000 44 H 5.572001 4.163240 9.349216 0.000000 45 H 11.632935 9.331753 2.300081 10.314389 0.000000 46 H 8.414608 7.799238 4.763069 7.314114 4.292613 47 H 13.168792 11.199454 4.723367 11.467290 2.457632 48 H 10.448733 9.981563 6.318055 8.883051 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520746534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099004327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000106 -0.000001719 -0.000001149 2 9 0.000000049 -0.000001222 -0.000000422 3 9 -0.000000217 0.000000869 -0.000000326 4 8 0.000000010 0.000000800 0.000000260 5 7 -0.000000115 -0.000000462 0.000001487 6 7 0.000000132 -0.000000171 -0.000000674 7 7 -0.000000135 0.000000291 0.000001903 8 7 0.000000103 -0.000000463 0.000002535 9 7 -0.000000086 0.000001098 0.000000377 10 6 -0.000000067 0.000000059 -0.000000010 11 6 0.000000074 -0.000000178 -0.000001031 12 6 0.000000117 -0.000000796 0.000000619 13 6 -0.000000092 0.000000290 -0.000000097 14 6 -0.000000083 0.000000660 -0.000001547 15 6 -0.000000118 -0.000000656 -0.000000813 16 6 0.000000220 -0.000000316 -0.000000283 17 6 -0.000000001 0.000001156 0.000000090 18 6 0.000000236 -0.000000773 -0.000000616 19 6 -0.000000159 -0.000000183 -0.000000418 20 6 -0.000000078 0.000001364 -0.000000071 21 6 0.000000103 -0.000000897 0.000001912 22 6 0.000000053 -0.000001502 -0.000001039 23 6 0.000000148 0.000000715 -0.000000142 24 6 -0.000000006 -0.000000349 -0.000000541 25 6 0.000000030 0.000000287 0.000002607 26 6 -0.000000085 -0.000000777 -0.000000719 27 6 0.000000029 0.000000480 0.000000061 28 6 0.000000032 -0.000000389 -0.000000597 29 6 -0.000000001 0.000000899 0.000000177 30 6 -0.000000048 0.000000381 -0.000000005 31 6 -0.000000097 0.000000819 0.000000266 32 1 0.000000087 -0.000000775 -0.000001195 33 1 0.000000063 -0.000000713 0.000000806 34 1 0.000000049 -0.000001310 0.000000428 35 1 -0.000000059 0.000001088 -0.000001386 36 1 -0.000000058 0.000000866 -0.000001672 37 1 0.000000006 0.000000347 -0.000002287 38 1 -0.000000033 0.000000922 0.000000910 39 1 -0.000000168 0.000001639 0.000000178 40 1 0.000000065 -0.000000696 -0.000000490 41 1 -0.000000119 0.000002038 0.000000093 42 1 0.000000067 -0.000001499 0.000001635 43 1 0.000000117 -0.000002137 -0.000000942 44 1 -0.000000089 0.000000779 0.000003112 45 1 0.000000118 -0.000001535 -0.000000899 46 1 -0.000000062 0.000000932 -0.000000017 47 1 0.000000059 -0.000000850 -0.000000517 48 1 -0.000000099 0.000001588 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 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 99 DE= 3.32D-11 DEPred=-1.36D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00156 0.00313 0.00345 0.00451 0.00598 Eigenvalues --- 0.00865 0.01078 0.01240 0.01501 0.01580 Eigenvalues --- 0.01811 0.01871 0.02008 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02184 0.02205 0.02210 Eigenvalues --- 0.02215 0.02227 0.02240 0.02264 0.02276 Eigenvalues --- 0.02280 0.02288 0.02324 0.02364 0.02512 Eigenvalues --- 0.02527 0.02786 0.02933 0.03261 0.03872 Eigenvalues --- 0.04918 0.05119 0.05241 0.05557 0.05633 Eigenvalues --- 0.05698 0.05827 0.06400 0.06416 0.06863 Eigenvalues --- 0.08139 0.08229 0.08331 0.09374 0.12526 Eigenvalues --- 0.14508 0.14953 0.15507 0.15976 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16016 Eigenvalues --- 0.16027 0.16104 0.16120 0.16338 0.17161 Eigenvalues --- 0.17807 0.19429 0.20564 0.21966 0.22328 Eigenvalues --- 0.22788 0.23204 0.23379 0.23995 0.24208 Eigenvalues --- 0.24394 0.24723 0.24783 0.24978 0.25162 Eigenvalues --- 0.25280 0.25751 0.25938 0.26946 0.27450 Eigenvalues --- 0.28885 0.29770 0.29894 0.31401 0.31582 Eigenvalues --- 0.32372 0.32837 0.33295 0.34210 0.34518 Eigenvalues --- 0.34573 0.34706 0.34889 0.34934 0.35142 Eigenvalues --- 0.35486 0.35505 0.35522 0.35627 0.35661 Eigenvalues --- 0.35745 0.35795 0.35990 0.36089 0.36333 Eigenvalues --- 0.36906 0.40317 0.40913 0.42169 0.42565 Eigenvalues --- 0.43248 0.43683 0.45025 0.46008 0.46565 Eigenvalues --- 0.46810 0.47113 0.47389 0.47748 0.47949 Eigenvalues --- 0.48118 0.49056 0.50295 0.50488 0.52237 Eigenvalues --- 0.52846 0.53558 0.54848 0.56466 0.61271 Eigenvalues --- 0.63702 0.65172 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=-7.31898427D-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: 0.36418 0.63582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 0.00000 -0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 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A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A78 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 0.00000 2.09523 A82 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D4 3.12240 0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82995 -0.00000 -0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.778371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717580 2.594864 2 9 0 -3.548886 -0.960068 1.777139 3 9 0 -6.994213 -0.946778 -1.385143 4 8 0 -0.814731 0.224344 -1.276498 5 7 0 -2.100910 2.015148 0.698671 6 7 0 1.550647 -1.061462 0.252428 7 7 0 -1.835332 2.723435 -0.423099 8 7 0 -3.641130 3.568929 0.632082 9 7 0 8.615220 1.015978 -1.665456 10 6 0 -1.510280 -0.227860 -0.142806 11 6 0 -0.881163 -1.590426 0.278631 12 6 0 -1.349937 0.812077 0.993773 13 6 0 -2.997593 -0.431975 -0.467434 14 6 0 -0.814167 -2.562907 -0.903302 15 6 0 0.483999 -1.421561 0.894136 16 6 0 -3.942758 -0.784155 0.493857 17 6 0 -3.470350 -0.264271 -1.768850 18 6 0 2.651112 -0.991317 1.079925 19 6 0 -5.287146 -0.962670 0.219540 20 6 0 -4.810677 -0.433994 -2.097307 21 6 0 -3.184580 2.525702 1.303078 22 6 0 2.406354 -1.310027 2.386945 23 6 0 -5.698074 -0.780114 -1.091676 24 6 0 3.944758 -0.575511 0.504432 25 6 0 -2.785587 3.642720 -0.415834 26 6 0 5.143232 -0.716484 1.214007 27 6 0 3.977289 -0.024133 -0.781790 28 6 0 6.345934 -0.306990 0.661207 29 6 0 5.175276 0.386771 -1.344847 30 6 0 6.365648 0.248571 -0.623073 31 6 0 7.609878 0.672930 -1.200419 32 1 0 -1.538166 -2.008877 1.046683 33 1 0 -0.293310 1.071689 1.084147 34 1 0 -1.708882 0.423942 1.946050 35 1 0 -0.148186 -2.172034 -1.673127 36 1 0 -1.807143 -2.710091 -1.334766 37 1 0 -0.434967 -3.531395 -0.568753 38 1 0 -0.996056 1.174861 -1.371512 39 1 0 -2.754127 -0.000338 -2.537216 40 1 0 -5.985245 -1.232254 1.001548 41 1 0 -5.166313 -0.301459 -3.111716 42 1 0 -3.592569 2.113080 2.214424 43 1 0 3.089857 -1.315473 3.222838 44 1 0 -2.856095 4.391359 -1.191397 45 1 0 5.145760 -1.161611 2.203022 46 1 0 3.049096 0.078052 -1.331629 47 1 0 7.270701 -0.420585 1.215364 48 1 0 5.193865 0.815627 -2.340370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066094 3.480178 6.087668 2.960156 0.000000 6 N 2.560480 5.323558 8.701116 3.096114 4.795678 7 N 5.960088 4.620120 6.403909 2.831144 1.352985 8 N 7.148097 4.672417 5.975280 4.776763 2.188824 9 N 9.352007 12.795379 15.734846 9.471111 11.019205 10 C 3.850968 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124040 6.368030 2.390864 3.829410 12 C 3.657715 2.930791 6.372650 2.405412 1.448595 13 C 5.008641 2.370848 4.132818 2.418724 2.855215 14 C 3.924690 4.151211 6.406014 2.812124 5.018028 15 C 1.746906 4.154134 7.832253 3.017839 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357149 17 C 6.243276 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239156 9.955443 4.363785 5.636124 19 C 6.532829 2.334024 2.342933 4.863088 4.387376 20 C 7.389342 4.108552 2.353285 4.132157 4.599851 21 C 5.930197 3.536671 5.813601 4.191258 1.341758 22 C 1.716892 5.996601 10.135643 5.113755 5.849998 23 C 7.487791 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610675 11.107179 5.144338 6.580224 25 C 7.092843 5.155328 6.302030 4.038602 2.088036 26 C 4.711249 8.713746 12.414757 6.525725 7.759186 27 C 4.967391 8.004212 11.026748 4.823892 6.579888 28 C 6.084898 9.978943 13.511344 7.437213 8.760303 29 C 6.286415 9.363322 12.242404 5.992599 7.731136 30 C 6.763062 10.272284 13.434861 7.210089 8.749308 31 C 8.194842 11.664072 14.694797 8.436887 9.985364 32 H 2.779298 2.382554 6.067148 3.302696 4.078060 33 H 3.339762 3.899622 7.421166 2.561741 2.075120 34 H 3.325774 2.308599 6.396127 3.350247 2.059509 35 H 4.385407 4.993793 6.960767 2.518774 5.193366 36 H 4.793116 3.972431 5.478824 3.098255 5.152577 37 H 3.834868 4.670271 7.097214 3.840663 5.928395 38 H 5.210802 4.581361 6.362344 0.972311 2.492477 39 H 6.448015 4.490700 4.494591 2.324037 3.867796 40 H 6.939635 2.571278 2.606877 5.834843 5.072023 41 H 8.342152 5.191410 2.595902 4.751922 5.411322 42 H 5.804310 3.104410 5.821580 4.844609 2.128884 43 H 2.454332 6.803622 11.093147 6.153118 6.663971 44 H 8.041764 6.158729 6.757016 4.640951 3.128744 45 H 4.446545 8.707404 12.660965 7.039558 8.054136 46 H 4.890846 7.367191 10.095602 3.866988 5.864897 47 H 6.788564 10.847586 14.509559 8.485253 9.696745 48 H 7.106888 9.825613 12.351832 6.130633 7.993019 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609352 10.661750 12.728486 0.000000 10 C 3.196932 2.982342 4.422283 10.314618 0.000000 11 C 2.488813 4.473507 5.861851 10.037635 1.558840 12 C 3.531732 2.428256 3.602863 10.315883 1.548867 13 C 4.647681 3.362949 4.198846 11.763896 1.535951 14 C 3.030246 5.405440 6.924488 10.114476 2.552522 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505696 4.193476 4.365710 12.868797 2.575219 17 C 5.470967 3.662065 4.526264 12.153631 2.547002 18 C 1.378657 6.015533 7.783875 6.865634 4.403989 19 C 6.838586 5.090715 4.838900 14.168417 3.864707 20 C 6.810390 4.650270 4.984054 13.510871 3.841248 21 C 6.032743 2.199831 1.321740 12.260781 3.532133 22 C 2.313046 6.492847 7.965916 7.770604 4.786517 23 C 7.377650 5.257626 5.110434 14.436951 4.329314 24 C 2.455896 6.719584 8.645137 5.390220 5.504291 25 C 6.432637 1.322165 1.354816 11.766041 4.084402 26 C 3.735011 7.950692 9.791242 4.831918 6.808003 27 C 2.834476 6.439282 8.541045 4.834573 5.528401 28 C 4.871459 8.791605 10.712845 3.509026 7.897645 29 C 4.217417 7.447030 9.579322 3.511681 6.820508 30 C 5.066253 8.568606 10.617711 2.595391 7.904927 31 C 6.467856 9.696432 11.761380 1.159592 9.225359 32 H 3.327041 4.964206 5.975473 10.936027 2.141888 33 H 2.939774 2.716226 4.201008 9.323375 2.162234 34 H 3.962235 3.304016 3.918041 10.953564 2.197181 35 H 2.797707 5.326786 7.104457 9.325276 2.824358 36 H 4.063485 5.509550 6.830673 11.073328 2.769543 37 H 3.273770 6.411329 7.882645 10.187603 3.500153 38 H 3.758193 2.000489 4.091744 9.617083 1.934365 39 H 5.238242 3.568280 4.854987 11.447922 2.707789 40 H 7.574960 5.907527 5.355627 15.011364 4.726909 41 H 7.550670 5.241572 5.596616 13.919697 4.710246 42 H 6.354511 3.227528 2.150735 12.856407 3.920773 43 H 3.355149 7.339150 8.710660 7.736971 5.802734 44 H 7.158021 2.101002 2.148895 11.966996 4.924221 45 H 4.091416 8.409860 10.102243 5.634196 7.118825 46 H 2.460300 5.628598 7.797532 5.654458 4.721736 47 H 5.835837 9.771861 11.632906 3.488635 8.887486 48 H 4.849649 7.531618 9.719736 3.493039 7.131879 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860582 4.490288 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671236 4.389538 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828531 20 C 4.735346 4.804601 2.437983 4.682949 6.160975 21 C 4.826772 2.529446 3.452178 6.031659 5.404312 22 C 3.915530 4.533649 6.174228 4.771497 2.436466 23 C 5.073162 5.078431 2.793471 5.202536 6.524793 24 C 4.936654 5.495330 7.011517 5.345916 3.583926 25 C 5.612034 3.472841 4.080532 6.529465 6.168724 26 C 6.158899 6.674297 8.317524 6.586567 4.723124 27 C 5.213668 5.677254 6.993864 5.423854 4.118812 28 C 7.350137 7.783916 9.412277 7.668370 5.971500 29 C 6.574607 6.944670 8.260508 6.690963 5.503744 30 C 7.530687 7.903289 9.389230 7.715742 6.299608 31 C 8.911125 9.225624 10.690020 9.029034 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618513 34 H 2.742823 1.089183 2.866753 4.223811 3.053052 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750350 39 H 3.737027 3.885827 2.128282 3.605535 4.927424 40 H 5.167451 5.066106 3.424094 5.669139 6.472904 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981463 2.865658 3.744818 6.269337 5.554750 43 H 4.951056 5.404347 7.173265 5.815714 3.496371 44 H 6.468624 4.455866 4.879416 7.253570 7.021091 45 H 6.341212 6.895782 8.601041 6.865392 4.848998 46 H 4.563298 5.029690 6.129388 4.699247 3.712492 47 H 8.288480 8.711140 10.405278 8.628058 6.867640 48 H 7.039476 7.344240 8.494961 7.041029 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790906 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490677 4.159610 6.817222 4.214686 4.792349 22 C 6.646167 7.273230 1.367401 8.000515 8.541750 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761991 1.475672 9.244410 9.134918 25 C 4.665169 4.190958 7.298581 5.279310 4.852621 26 C 9.114736 9.126649 2.510811 10.480570 10.494041 27 C 8.058043 7.516601 2.481970 9.365537 8.895332 28 C 10.301111 10.112687 3.780918 11.659912 11.493281 29 C 9.374991 8.680466 3.761655 10.664454 10.047842 30 C 10.420042 9.915778 4.270281 11.745838 11.293781 31 C 11.766778 11.134313 5.706054 13.077642 12.501995 32 H 2.754564 3.834606 4.311216 3.979142 4.803567 33 H 4.136553 4.474144 3.595224 5.461187 5.726721 34 H 2.925502 4.168559 4.665048 4.208029 5.167777 35 H 4.584845 3.832166 4.099934 5.608356 4.993950 36 H 3.407924 2.989435 5.353593 4.192824 3.844907 37 H 4.580509 4.618211 4.323658 5.546476 5.574693 38 H 4.000050 2.889828 4.899357 5.051132 4.203157 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387765 4.640388 7.064553 4.038737 5.153872 43 H 7.562229 8.310132 2.211256 8.906091 9.565532 44 H 5.550393 4.731348 8.028787 6.047015 5.284420 45 H 9.255533 9.529866 2.741098 10.621644 10.869816 46 H 7.277487 6.543051 2.667870 8.542959 7.913563 47 H 11.242528 11.148998 4.656682 12.608928 12.527317 48 H 9.698970 8.749939 4.629152 10.934673 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793842 8.835347 0.000000 24 C 7.815550 2.539696 9.776177 0.000000 25 C 2.088440 7.703344 5.338614 7.996118 0.000000 26 C 8.937122 3.036212 11.083958 1.399896 9.193759 27 C 7.882938 3.763276 9.709799 1.399801 7.701703 28 C 9.963275 4.416396 12.180090 2.421225 10.007243 29 C 9.026280 4.946952 10.938714 2.420743 8.650989 30 C 10.005110 5.212048 12.116566 2.794832 9.762596 31 C 11.234794 6.624045 13.387485 4.230630 10.839784 32 H 4.831028 4.224208 4.836039 5.693069 5.969553 33 H 3.243690 3.828582 6.113498 4.583728 3.882214 34 H 2.647356 4.487337 5.156664 5.919528 4.135012 35 H 6.336104 4.873697 5.751242 4.903350 6.507536 36 H 6.022382 5.793520 4.350086 6.404955 6.493073 37 H 6.910322 4.663018 5.961819 5.391750 7.550941 38 H 3.710504 5.645977 5.099922 5.567281 3.194694 39 H 4.616712 7.252118 3.371122 7.379533 4.215818 40 H 4.696476 8.505545 2.160668 9.964106 6.001013 41 H 5.604508 9.412638 2.142998 9.806286 5.337806 42 H 1.080399 6.909015 4.871758 8.183147 3.147900 43 H 7.603201 1.079780 9.804559 2.944169 8.505554 44 H 3.132249 8.544220 5.901773 8.590532 1.080246 45 H 9.154275 2.749583 11.339723 2.161279 9.635677 46 H 7.196623 4.020905 8.792440 2.144872 6.898483 47 H 10.862836 5.081888 13.177285 3.404603 10.968144 48 H 9.295020 5.885247 11.078806 3.404179 8.681471 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807301 6.140258 8.074903 7.518567 8.387755 33 H 5.724545 4.787543 6.794056 6.022837 6.923427 34 H 6.984835 6.322533 8.189331 7.630401 8.475209 35 H 6.201070 4.735770 7.148504 5.915615 7.027942 36 H 7.666708 6.401548 8.731064 7.638379 8.720934 37 H 6.497558 5.640415 7.608562 6.886885 7.780711 38 H 6.924806 5.149711 7.760970 6.221506 7.457402 39 H 8.772275 6.956583 9.650651 8.027891 9.321812 40 H 11.142448 10.192740 12.370527 11.518856 12.544990 41 H 11.187977 9.439859 12.114736 10.513988 11.810249 42 H 9.236963 8.417109 10.346162 9.618922 10.521115 43 H 2.934372 4.300249 4.263922 5.301920 5.288484 44 H 9.791080 8.146133 10.496855 8.975700 10.125523 45 H 1.084572 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236421 3.322794 0.000000 34 H 9.838778 2.599349 1.779409 0.000000 35 H 8.276765 3.058763 4.259738 4.719460 0.000000 36 H 10.007156 2.497068 4.737583 4.538234 1.776550 37 H 9.099170 2.478859 4.892906 4.857137 1.774753 38 H 8.622257 4.034567 2.556317 3.475372 3.465770 39 H 10.471529 4.284521 4.507675 4.623010 3.500549 40 H 13.903444 4.514609 6.141099 4.682131 6.489093 41 H 12.955059 5.776764 6.575482 6.169362 5.545285 42 H 11.799576 4.751286 3.639660 2.544305 6.733426 43 H 6.629445 5.160917 4.660297 5.261525 5.932040 44 H 11.106907 6.907167 4.771391 5.186528 7.116387 45 H 4.584848 6.835924 5.985232 7.040322 6.638626 46 H 4.601286 5.572666 4.242047 5.788019 3.924553 47 H 2.673355 8.952501 7.710925 9.048759 8.151739 48 H 2.675252 8.047992 6.473173 8.134784 6.157015 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112142 4.660655 2.414699 0.000000 40 H 5.009881 6.209467 6.026410 4.947787 0.000000 41 H 4.499231 6.267757 4.753827 2.497872 4.296042 42 H 6.248798 7.041067 4.525601 5.267600 4.288033 43 H 6.833544 5.631240 6.633589 8.310232 9.343368 44 H 7.179934 8.307802 3.719953 4.594413 6.798943 45 H 7.953402 6.666568 7.480528 9.285830 11.195884 46 H 5.599714 5.074325 4.191400 5.927645 9.422310 47 H 9.703209 8.499267 8.807761 10.712406 13.282494 48 H 7.902913 7.329323 6.275576 7.992191 11.846296 41 42 43 44 45 41 H 0.000000 42 H 6.055942 0.000000 43 H 10.455580 7.578040 0.000000 44 H 5.572008 4.163240 9.349211 0.000000 45 H 11.632934 9.331781 2.300095 10.314419 0.000000 46 H 8.414611 7.799201 4.763060 7.314066 4.292613 47 H 13.168794 11.199474 4.723371 11.467315 2.457633 48 H 10.448738 9.981530 6.318047 8.883009 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518936087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097194061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000121 -0.000001761 -0.000001076 2 9 0.000000077 -0.000001206 -0.000000437 3 9 -0.000000047 0.000000888 -0.000000281 4 8 -0.000000041 0.000000841 0.000000255 5 7 -0.000000047 -0.000000507 0.000001595 6 7 -0.000000179 -0.000000207 -0.000000681 7 7 0.000000065 0.000000247 0.000001967 8 7 0.000000019 -0.000000506 0.000002616 9 7 -0.000000051 0.000001124 0.000000384 10 6 -0.000000010 0.000000086 -0.000000056 11 6 0.000000004 -0.000000228 -0.000000942 12 6 0.000000029 -0.000000665 0.000000656 13 6 -0.000000029 0.000000281 -0.000000065 14 6 -0.000000020 0.000000597 -0.000001612 15 6 0.000000272 -0.000000529 -0.000001016 16 6 -0.000000027 -0.000000352 -0.000000327 17 6 -0.000000045 0.000001151 0.000000045 18 6 -0.000000180 -0.000000751 -0.000000820 19 6 0.000000066 -0.000000170 -0.000000346 20 6 -0.000000110 0.000001364 -0.000000032 21 6 0.000000076 -0.000000897 0.000001833 22 6 0.000000094 -0.000001645 -0.000000723 23 6 -0.000000049 0.000000690 -0.000000196 24 6 0.000000117 -0.000000331 -0.000000441 25 6 -0.000000108 0.000000324 0.000002580 26 6 0.000000271 -0.000000770 -0.000000559 27 6 -0.000000022 0.000000565 -0.000000303 28 6 0.000000019 -0.000000302 -0.000000612 29 6 0.000000230 0.000000854 0.000000191 30 6 0.000000080 0.000000443 -0.000000059 31 6 -0.000000416 0.000000681 0.000000365 32 1 0.000000048 -0.000000719 -0.000001207 33 1 0.000000050 -0.000000742 0.000000789 34 1 0.000000081 -0.000001307 0.000000416 35 1 -0.000000074 0.000001091 -0.000001359 36 1 -0.000000042 0.000000869 -0.000001662 37 1 -0.000000017 0.000000371 -0.000002269 38 1 -0.000000060 0.000000872 0.000000886 39 1 -0.000000099 0.000001667 0.000000172 40 1 0.000000047 -0.000000695 -0.000000520 41 1 -0.000000125 0.000002044 0.000000067 42 1 0.000000103 -0.000001485 0.000001584 43 1 0.000000160 -0.000002157 -0.000000917 44 1 -0.000000054 0.000000770 0.000003095 45 1 0.000000060 -0.000001437 -0.000000889 46 1 -0.000000088 0.000000828 -0.000000014 47 1 -0.000000025 -0.000000768 -0.000000504 48 1 -0.000000127 0.000001490 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000000860 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 0.000000066 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 17 100 DE= 1.68D-11 DEPred=-2.78D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 0 Eigenvalues --- 0.00180 0.00289 0.00313 0.00555 0.00587 Eigenvalues --- 0.00929 0.01083 0.01283 0.01504 0.01596 Eigenvalues --- 0.01804 0.01868 0.02005 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02181 0.02205 0.02209 Eigenvalues --- 0.02215 0.02226 0.02240 0.02263 0.02276 Eigenvalues --- 0.02280 0.02288 0.02324 0.02363 0.02517 Eigenvalues --- 0.02527 0.02811 0.02936 0.03276 0.03873 Eigenvalues --- 0.04923 0.05152 0.05251 0.05579 0.05632 Eigenvalues --- 0.05697 0.05804 0.06254 0.06375 0.06888 Eigenvalues --- 0.08122 0.08235 0.08329 0.09380 0.12540 Eigenvalues --- 0.14339 0.14895 0.15593 0.15971 0.15988 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16017 Eigenvalues --- 0.16026 0.16100 0.16120 0.16356 0.17144 Eigenvalues --- 0.17912 0.19467 0.20499 0.21924 0.22279 Eigenvalues --- 0.22806 0.23002 0.23350 0.24016 0.24160 Eigenvalues --- 0.24434 0.24695 0.24796 0.24980 0.25155 Eigenvalues --- 0.25304 0.25744 0.25933 0.26941 0.27444 Eigenvalues --- 0.28802 0.29707 0.29883 0.31316 0.31607 Eigenvalues --- 0.32287 0.32759 0.33311 0.34199 0.34518 Eigenvalues --- 0.34573 0.34701 0.34881 0.34925 0.35101 Eigenvalues --- 0.35480 0.35502 0.35506 0.35630 0.35663 Eigenvalues --- 0.35757 0.35794 0.35986 0.36081 0.36332 Eigenvalues --- 0.36920 0.40204 0.40975 0.42145 0.42628 Eigenvalues --- 0.43175 0.43608 0.44953 0.45967 0.46566 Eigenvalues --- 0.46814 0.47209 0.47437 0.47764 0.47925 Eigenvalues --- 0.48103 0.48936 0.50294 0.50627 0.52241 Eigenvalues --- 0.52850 0.53566 0.54961 0.56514 0.61288 Eigenvalues --- 0.63698 0.65460 1.28055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-8.63553093D-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: 0.50854 0.49146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 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-3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.686654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717583 2.594862 2 9 0 -3.548887 -0.960068 1.777138 3 9 0 -6.994212 -0.946774 -1.385146 4 8 0 -0.814730 0.224347 -1.276496 5 7 0 -2.100910 2.015147 0.698676 6 7 0 1.550647 -1.061463 0.252427 7 7 0 -1.835333 2.723437 -0.423092 8 7 0 -3.641134 3.568925 0.632089 9 7 0 8.615220 1.015976 -1.665458 10 6 0 -1.510279 -0.227859 -0.142806 11 6 0 -0.881163 -1.590426 0.278629 12 6 0 -1.349937 0.812075 0.993776 13 6 0 -2.997592 -0.431973 -0.467435 14 6 0 -0.814166 -2.562904 -0.903305 15 6 0 0.483999 -1.421562 0.894135 16 6 0 -3.942758 -0.784154 0.493856 17 6 0 -3.470349 -0.264268 -1.768850 18 6 0 2.651112 -0.991318 1.079924 19 6 0 -5.287146 -0.962668 0.219538 20 6 0 -4.810676 -0.433990 -2.097308 21 6 0 -3.184582 2.525698 1.303084 22 6 0 2.406353 -1.310030 2.386944 23 6 0 -5.698073 -0.780111 -1.091678 24 6 0 3.944759 -0.575512 0.504432 25 6 0 -2.785590 3.642719 -0.415826 26 6 0 5.143230 -0.716466 1.214014 27 6 0 3.977292 -0.024152 -0.781798 28 6 0 6.345932 -0.306972 0.661214 29 6 0 5.175279 0.386751 -1.344856 30 6 0 6.365648 0.248570 -0.623075 31 6 0 7.609878 0.672928 -1.200421 32 1 0 -1.538166 -2.008878 1.046680 33 1 0 -0.293310 1.071689 1.084149 34 1 0 -1.708880 0.423939 1.946052 35 1 0 -0.148186 -2.172031 -1.673130 36 1 0 -1.807142 -2.710088 -1.334771 37 1 0 -0.434968 -3.531393 -0.568759 38 1 0 -0.996055 1.174864 -1.371509 39 1 0 -2.754125 -0.000334 -2.537216 40 1 0 -5.985245 -1.232253 1.001546 41 1 0 -5.166311 -0.301454 -3.111717 42 1 0 -3.592570 2.113073 2.214428 43 1 0 3.089857 -1.315478 3.222837 44 1 0 -2.856098 4.391360 -1.191388 45 1 0 5.145757 -1.161578 2.203036 46 1 0 3.049100 0.078018 -1.331643 47 1 0 7.270697 -0.420553 1.215377 48 1 0 5.193869 0.815592 -2.340385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066093 3.480176 6.087667 2.960157 0.000000 6 N 2.560480 5.323558 8.701116 3.096114 4.795678 7 N 5.960087 4.620118 6.403907 2.831145 1.352985 8 N 7.148096 4.672412 5.975275 4.776763 2.188824 9 N 9.352008 12.795379 15.734845 9.471110 11.019207 10 C 3.850968 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657714 2.930790 6.372650 2.405412 1.448594 13 C 5.008641 2.370848 4.132818 2.418723 2.855215 14 C 3.924690 4.151212 6.406014 2.812124 5.018028 15 C 1.746906 4.154135 7.832253 3.017839 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357148 17 C 6.243276 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239156 9.955443 4.363785 5.636124 19 C 6.532829 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599851 21 C 5.930196 3.536667 5.813598 4.191258 1.341758 22 C 1.716892 5.996601 10.135643 5.113755 5.849998 23 C 7.487791 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610676 11.107179 5.144338 6.580224 25 C 7.092842 5.155324 6.302026 4.038603 2.088036 26 C 4.711249 8.713745 12.414756 6.525723 7.759178 27 C 4.967392 8.004216 11.026748 4.823895 6.579900 28 C 6.084898 9.978941 13.511343 7.437211 8.760296 29 C 6.286415 9.363325 12.242403 5.992601 7.731146 30 C 6.763063 10.272284 13.434860 7.210088 8.749310 31 C 8.194842 11.664072 14.694796 8.436886 9.985366 32 H 2.779298 2.382555 6.067148 3.302696 4.078059 33 H 3.339762 3.899622 7.421166 2.561741 2.075120 34 H 3.325773 2.308599 6.396129 3.350247 2.059509 35 H 4.385407 4.993793 6.960767 2.518775 5.193366 36 H 4.793116 3.972432 5.478824 3.098255 5.152577 37 H 3.834868 4.670272 7.097213 3.840664 5.928395 38 H 5.210801 4.581360 6.362344 0.972311 2.492477 39 H 6.448015 4.490700 4.494591 2.324037 3.867797 40 H 6.939636 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411323 42 H 5.804309 3.104405 5.821577 4.844609 2.128883 43 H 2.454331 6.803623 11.093147 6.153118 6.663971 44 H 8.041764 6.158725 6.757011 4.640951 3.128744 45 H 4.446545 8.707401 12.660965 7.039555 8.054121 46 H 4.890847 7.367196 10.095603 3.866994 5.864919 47 H 6.788564 10.847583 14.509558 8.485250 9.696733 48 H 7.106889 9.825617 12.351832 6.130636 7.993036 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609351 10.661752 12.728491 0.000000 10 C 3.196932 2.982343 4.422281 10.314618 0.000000 11 C 2.488813 4.473507 5.861849 10.037634 1.558840 12 C 3.531731 2.428256 3.602863 10.315883 1.548867 13 C 4.647681 3.362949 4.198844 11.763895 1.535951 14 C 3.030245 5.405441 6.924487 10.114474 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505696 4.193474 4.365705 12.868796 2.575219 17 C 5.470967 3.662065 4.526262 12.153629 2.547002 18 C 1.378657 6.015534 7.783876 6.865634 4.403989 19 C 6.838586 5.090713 4.838894 14.168417 3.864707 20 C 6.810390 4.650270 4.984051 13.510869 3.841248 21 C 6.032743 2.199831 1.321740 12.260784 3.532132 22 C 2.313046 6.492847 7.965916 7.770604 4.786516 23 C 7.377650 5.257624 5.110430 14.436950 4.329314 24 C 2.455896 6.719585 8.645138 5.390219 5.504291 25 C 6.432639 1.322165 1.354816 11.766046 4.084401 26 C 3.735013 7.950685 9.791234 4.831918 6.808001 27 C 2.834474 6.439296 8.541059 4.834573 5.528404 28 C 4.871460 8.791598 10.712839 3.509025 7.897643 29 C 4.217416 7.447042 9.579336 3.511681 6.820511 30 C 5.066253 8.568608 10.617715 2.595390 7.904927 31 C 6.467856 9.696435 11.761384 1.159592 9.225359 32 H 3.327041 4.964206 5.975471 10.936027 2.141887 33 H 2.939774 2.716226 4.201009 9.323376 2.162234 34 H 3.962234 3.304016 3.918041 10.953564 2.197181 35 H 2.797707 5.326787 7.104456 9.325274 2.824358 36 H 4.063485 5.509550 6.830671 11.073326 2.769543 37 H 3.273770 6.411329 7.882643 10.187601 3.500153 38 H 3.758193 2.000490 4.091745 9.617082 1.934365 39 H 5.238241 3.568281 4.854987 11.447920 2.707789 40 H 7.574960 5.907525 5.355621 15.011364 4.726909 41 H 7.550669 5.241572 5.596614 13.919694 4.710246 42 H 6.354511 3.227528 2.150735 12.856410 3.920772 43 H 3.355150 7.339150 8.710660 7.736973 5.802734 44 H 7.158022 2.101002 2.148895 11.967001 4.924220 45 H 4.091420 8.409846 10.102226 5.634195 7.118822 46 H 2.460296 5.628623 7.797558 5.654457 4.721741 47 H 5.835839 9.771850 11.632894 3.488634 8.887482 48 H 4.849647 7.531638 9.719759 3.493039 7.131883 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860583 4.490288 17 C 3.557351 3.645101 1.394742 3.617762 4.905883 18 C 3.671236 4.389537 5.883455 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881504 5.828531 20 C 4.735345 4.804601 2.437983 4.682949 6.160975 21 C 4.826771 2.529446 3.452176 6.031658 5.404312 22 C 3.915530 4.533648 6.174228 4.771497 2.436466 23 C 5.073163 5.078432 2.793471 5.202536 6.524793 24 C 4.936654 5.495330 7.011517 5.345916 3.583926 25 C 5.612033 3.472841 4.080530 6.529465 6.168724 26 C 6.158901 6.674291 8.317523 6.586573 4.723126 27 C 5.213666 5.677262 6.993866 5.423846 4.118811 28 C 7.350138 7.783911 9.412275 7.668374 5.971501 29 C 6.574605 6.944677 8.260509 6.690956 5.503743 30 C 7.530687 7.903290 9.389229 7.715740 6.299608 31 C 8.911125 9.225624 10.690019 9.029032 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053051 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750351 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424095 5.669140 6.472905 41 H 5.614124 5.714870 3.422368 5.378885 7.016231 42 H 4.981461 2.865658 3.744816 6.269335 5.554749 43 H 4.951056 5.404347 7.173265 5.815714 3.496370 44 H 6.468623 4.455866 4.879413 7.253570 7.021091 45 H 6.341216 6.895771 8.601039 6.865403 4.849000 46 H 4.563294 5.029706 6.129392 4.699232 3.712489 47 H 8.288482 8.711131 10.405275 8.628065 6.867641 48 H 7.039473 7.344252 8.494963 7.041018 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490673 4.159609 6.817222 4.214682 4.792348 22 C 6.646168 7.273230 1.367401 8.000515 8.541749 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761991 1.475672 9.244410 9.134917 25 C 4.665165 4.190957 7.298582 5.279305 4.852619 26 C 9.114734 9.126648 2.510812 10.480570 10.494041 27 C 8.058045 7.516601 2.481970 9.365538 8.895332 28 C 10.301110 10.112686 3.780918 11.659911 11.493280 29 C 9.374993 8.680466 3.761656 10.664455 10.047841 30 C 10.420042 9.915777 4.270281 11.745838 11.293780 31 C 11.766778 11.134311 5.706054 13.077641 12.501994 32 H 2.754565 3.834606 4.311216 3.979142 4.803567 33 H 4.136553 4.474144 3.595224 5.461187 5.726721 34 H 2.925503 4.168560 4.665047 4.208030 5.167779 35 H 4.584846 3.832165 4.099934 5.608357 4.993949 36 H 3.407925 2.989434 5.353593 4.192824 3.844906 37 H 4.580510 4.618210 4.323659 5.546476 5.574693 38 H 4.000049 2.889828 4.899357 5.051132 4.203157 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387761 4.640387 7.064553 4.038733 5.153870 43 H 7.562230 8.310131 2.211256 8.906091 9.565531 44 H 5.550389 4.731347 8.028789 6.047010 5.284417 45 H 9.255531 9.529865 2.741099 10.621643 10.869816 46 H 7.277491 6.543052 2.667870 8.542962 7.913563 47 H 11.242525 11.148996 4.656682 12.608926 12.527316 48 H 9.698973 8.749939 4.629152 10.934674 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793839 8.835347 0.000000 24 C 7.815551 2.539697 9.776177 0.000000 25 C 2.088440 7.703345 5.338610 7.996120 0.000000 26 C 8.937114 3.036211 11.083958 1.399896 9.193751 27 C 7.882950 3.763278 9.709799 1.399801 7.701718 28 C 9.963268 4.416396 12.180089 2.421225 10.007236 29 C 9.026292 4.946953 10.938714 2.420743 8.651004 30 C 10.005113 5.212049 12.116565 2.794832 9.762600 31 C 11.234797 6.624046 13.387484 4.230630 10.839788 32 H 4.831025 4.224208 4.836039 5.693069 5.969551 33 H 3.243691 3.828582 6.113498 4.583728 3.882214 34 H 2.647356 4.487335 5.156665 5.919527 4.135012 35 H 6.336103 4.873697 5.751242 4.903350 6.507537 36 H 6.022380 5.793520 4.350086 6.404955 6.493071 37 H 6.910320 4.663018 5.961819 5.391750 7.550941 38 H 3.710505 5.645976 5.099922 5.567280 3.194694 39 H 4.616713 7.252117 3.371122 7.379532 4.215819 40 H 4.696471 8.505546 2.160668 9.964106 6.001008 41 H 5.604508 9.412638 2.142998 9.806285 5.337805 42 H 1.080399 6.909014 4.871755 8.183148 3.147900 43 H 7.603201 1.079780 9.804559 2.944170 8.505555 44 H 3.132249 8.544221 5.901769 8.590534 1.080246 45 H 9.154259 2.749581 11.339723 2.161279 9.635662 46 H 7.196646 4.020907 8.792441 2.144872 6.898509 47 H 10.862824 5.081887 13.177283 3.404603 10.968132 48 H 9.295040 5.885249 11.078806 3.404178 8.681494 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807303 6.140257 8.074904 7.518566 8.387754 33 H 5.724537 4.787553 6.794050 6.022846 6.923428 34 H 6.984827 6.322540 8.189325 7.630407 8.475209 35 H 6.201076 4.735760 7.148509 5.915607 7.027941 36 H 7.666714 6.401540 8.731068 7.638372 8.720933 37 H 6.497567 5.640405 7.608569 6.886875 7.780710 38 H 6.924802 5.149717 7.760965 6.221511 7.457402 39 H 8.772274 6.956583 9.650649 8.027890 9.321811 40 H 11.142448 10.192742 12.370526 11.518858 12.544991 41 H 11.187977 9.439857 12.114734 10.513987 11.810248 42 H 9.236954 8.417121 10.346155 9.618933 10.521117 43 H 2.934370 4.300252 4.263921 5.301923 5.288486 44 H 9.791072 8.146149 10.496849 8.975716 10.125527 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236422 3.322794 0.000000 34 H 9.838777 2.599348 1.779409 0.000000 35 H 8.276762 3.058763 4.259738 4.719460 0.000000 36 H 10.007153 2.497068 4.737583 4.538234 1.776550 37 H 9.099168 2.478859 4.892907 4.857136 1.774753 38 H 8.622256 4.034567 2.556316 3.475372 3.465770 39 H 10.471527 4.284520 4.507675 4.623012 3.500547 40 H 13.903444 4.514609 6.141100 4.682132 6.489094 41 H 12.955056 5.776764 6.575482 6.169364 5.545284 42 H 11.799579 4.751284 3.639661 2.544305 6.733425 43 H 6.629447 5.160917 4.660297 5.261523 5.932040 44 H 11.106912 6.907166 4.771391 5.186528 7.116387 45 H 4.584847 6.835928 5.985218 7.040309 6.638638 46 H 4.601286 5.572663 4.242068 5.788033 3.924535 47 H 2.673355 8.952503 7.710915 9.048749 8.151747 48 H 2.675251 8.047990 6.473187 8.134794 6.157002 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112140 4.660654 2.414700 0.000000 40 H 5.009882 6.209467 6.026410 4.947787 0.000000 41 H 4.499230 6.267756 4.753827 2.497872 4.296042 42 H 6.248796 7.041064 4.525601 5.267600 4.288028 43 H 6.833544 5.631240 6.633588 8.310231 9.343369 44 H 7.179933 8.307802 3.719953 4.594414 6.798937 45 H 7.953413 6.666585 7.480521 9.285829 11.195883 46 H 5.599700 5.074306 4.191413 5.927645 9.422313 47 H 9.703216 8.499279 8.807754 10.712404 13.282492 48 H 7.902901 7.329307 6.275585 7.992190 11.846298 41 42 43 44 45 41 H 0.000000 42 H 6.055941 0.000000 43 H 10.455579 7.578040 0.000000 44 H 5.572006 4.163240 9.349212 0.000000 45 H 11.632935 9.331765 2.300088 10.314404 0.000000 46 H 8.414609 7.799222 4.763065 7.314093 4.292613 47 H 13.168793 11.199462 4.723369 11.467302 2.457632 48 H 10.448736 9.981548 6.318051 8.883034 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519846374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098104275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2497 970. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000116 -0.000001713 -0.000001118 2 9 0.000000079 -0.000001202 -0.000000423 3 9 -0.000000067 0.000000888 -0.000000280 4 8 -0.000000038 0.000000832 0.000000251 5 7 0.000000010 -0.000000475 0.000001471 6 7 0.000000046 -0.000000209 -0.000000719 7 7 -0.000000060 0.000000255 0.000001920 8 7 0.000000043 -0.000000417 0.000002607 9 7 -0.000000113 0.000001105 0.000000410 10 6 -0.000000023 0.000000081 -0.000000005 11 6 0.000000031 -0.000000216 -0.000000981 12 6 0.000000040 -0.000000707 0.000000647 13 6 -0.000000011 0.000000291 -0.000000094 14 6 -0.000000035 0.000000596 -0.000001597 15 6 -0.000000001 -0.000000621 -0.000000878 16 6 0.000000042 -0.000000357 -0.000000288 17 6 -0.000000065 0.000001158 0.000000037 18 6 0.000000090 -0.000000730 -0.000000677 19 6 -0.000000023 -0.000000174 -0.000000385 20 6 -0.000000099 0.000001362 -0.000000028 21 6 0.000000052 -0.000000891 0.000001892 22 6 0.000000102 -0.000001574 -0.000000918 23 6 -0.000000007 0.000000691 -0.000000203 24 6 0.000000040 -0.000000348 -0.000000464 25 6 -0.000000008 0.000000225 0.000002598 26 6 -0.000000012 -0.000000892 -0.000000653 27 6 -0.000000074 0.000000565 -0.000000032 28 6 0.000000021 -0.000000549 -0.000000344 29 6 -0.000000166 0.000000980 0.000000096 30 6 -0.000000059 0.000000402 0.000000006 31 6 0.000000166 0.000000880 0.000000103 32 1 0.000000049 -0.000000728 -0.000001200 33 1 0.000000046 -0.000000735 0.000000793 34 1 0.000000073 -0.000001313 0.000000424 35 1 -0.000000062 0.000001094 -0.000001375 36 1 -0.000000048 0.000000865 -0.000001663 37 1 -0.000000008 0.000000358 -0.000002270 38 1 -0.000000067 0.000000904 0.000000883 39 1 -0.000000102 0.000001667 0.000000174 40 1 0.000000051 -0.000000697 -0.000000507 41 1 -0.000000123 0.000002038 0.000000080 42 1 0.000000081 -0.000001495 0.000001634 43 1 0.000000128 -0.000002143 -0.000000948 44 1 -0.000000065 0.000000774 0.000003107 45 1 0.000000107 -0.000001535 -0.000000959 46 1 -0.000000068 0.000000947 0.000000013 47 1 0.000000090 -0.000000875 -0.000000533 48 1 -0.000000100 0.000001641 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000097 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 17 101 DE= 1.86D-11 DEPred=-1.69D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 -1 Eigenvalues --- 0.00094 0.00314 0.00397 0.00458 0.00597 Eigenvalues --- 0.00854 0.01080 0.01241 0.01501 0.01595 Eigenvalues --- 0.01816 0.01886 0.02008 0.02100 0.02109 Eigenvalues --- 0.02152 0.02165 0.02185 0.02205 0.02211 Eigenvalues --- 0.02215 0.02226 0.02240 0.02263 0.02276 Eigenvalues --- 0.02281 0.02288 0.02356 0.02368 0.02508 Eigenvalues --- 0.02529 0.02781 0.02930 0.03343 0.03872 Eigenvalues --- 0.04921 0.05113 0.05229 0.05547 0.05633 Eigenvalues --- 0.05698 0.05845 0.06433 0.06504 0.06831 Eigenvalues --- 0.08149 0.08260 0.08337 0.09383 0.12516 Eigenvalues --- 0.14536 0.14959 0.15503 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16009 0.16010 0.16023 Eigenvalues --- 0.16027 0.16111 0.16119 0.16322 0.17166 Eigenvalues --- 0.17767 0.19433 0.20703 0.21986 0.22367 Eigenvalues --- 0.22794 0.23247 0.23478 0.23966 0.24270 Eigenvalues --- 0.24372 0.24743 0.24787 0.24975 0.25183 Eigenvalues --- 0.25275 0.25745 0.25940 0.26968 0.27460 Eigenvalues --- 0.28923 0.29832 0.29914 0.31400 0.31585 Eigenvalues --- 0.32468 0.32909 0.33302 0.34232 0.34518 Eigenvalues --- 0.34571 0.34703 0.34892 0.34947 0.35120 Eigenvalues --- 0.35485 0.35505 0.35521 0.35636 0.35661 Eigenvalues --- 0.35752 0.35805 0.35990 0.36102 0.36334 Eigenvalues --- 0.36926 0.40309 0.40873 0.42204 0.42562 Eigenvalues --- 0.43260 0.43681 0.45026 0.46063 0.46482 Eigenvalues --- 0.46791 0.47145 0.47457 0.47748 0.47926 Eigenvalues --- 0.48150 0.48967 0.50332 0.50450 0.52320 Eigenvalues --- 0.52837 0.53553 0.54820 0.56440 0.61287 Eigenvalues --- 0.63689 0.65212 1.28092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.72561970D-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: 0.33817 0.66183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 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0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 -0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 0.00000 -0.00000 2.24955 A60 2.06890 -0.00000 -0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 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0.00309 0.00000 -0.00000 0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 0.00000 -0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 -0.00000 0.00000 0.00407 D86 -3.12285 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93296 0.00000 0.00001 -0.00000 0.00001 -2.93295 D90 0.21046 0.00000 0.00001 -0.00000 0.00001 0.21048 D91 0.22421 0.00000 0.00001 -0.00000 0.00001 0.22422 D92 -2.91555 0.00000 0.00001 -0.00000 0.00001 -2.91554 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 -0.00000 0.00000 0.02608 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 -0.00000 0.00000 -3.11734 D105 3.13161 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.090261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717582 2.594863 2 9 0 -3.548887 -0.960067 1.777139 3 9 0 -6.994212 -0.946775 -1.385146 4 8 0 -0.814730 0.224345 -1.276496 5 7 0 -2.100910 2.015147 0.698673 6 7 0 1.550647 -1.061463 0.252428 7 7 0 -1.835332 2.723436 -0.423095 8 7 0 -3.641133 3.568927 0.632084 9 7 0 8.615219 1.015978 -1.665457 10 6 0 -1.510279 -0.227860 -0.142805 11 6 0 -0.881163 -1.590426 0.278632 12 6 0 -1.349937 0.812076 0.993775 13 6 0 -2.997592 -0.431974 -0.467435 14 6 0 -0.814167 -2.562906 -0.903302 15 6 0 0.483999 -1.421562 0.894136 16 6 0 -3.942758 -0.784154 0.493857 17 6 0 -3.470349 -0.264270 -1.768850 18 6 0 2.651112 -0.991318 1.079925 19 6 0 -5.287146 -0.962668 0.219538 20 6 0 -4.810676 -0.433992 -2.097308 21 6 0 -3.184581 2.525700 1.303080 22 6 0 2.406354 -1.310029 2.386945 23 6 0 -5.698073 -0.780112 -1.091678 24 6 0 3.944758 -0.575512 0.504432 25 6 0 -2.785589 3.642719 -0.415831 26 6 0 5.143231 -0.716478 1.214009 27 6 0 3.977290 -0.024140 -0.781793 28 6 0 6.345934 -0.306983 0.661209 29 6 0 5.175277 0.386764 -1.344851 30 6 0 6.365647 0.248571 -0.623074 31 6 0 7.609877 0.672930 -1.200420 32 1 0 -1.538166 -2.008877 1.046683 33 1 0 -0.293310 1.071689 1.084149 34 1 0 -1.708881 0.423941 1.946051 35 1 0 -0.148187 -2.172033 -1.673127 36 1 0 -1.807143 -2.710090 -1.334767 37 1 0 -0.434968 -3.531394 -0.568754 38 1 0 -0.996055 1.174862 -1.371510 39 1 0 -2.754125 -0.000337 -2.537216 40 1 0 -5.985246 -1.232252 1.001546 41 1 0 -5.166311 -0.301457 -3.111717 42 1 0 -3.592570 2.113077 2.214425 43 1 0 3.089858 -1.315476 3.222838 44 1 0 -2.856097 4.391359 -1.191394 45 1 0 5.145760 -1.161599 2.203026 46 1 0 3.049097 0.078039 -1.331635 47 1 0 7.270700 -0.420573 1.215368 48 1 0 5.193866 0.815614 -2.340376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066094 3.480176 6.087667 2.960157 0.000000 6 N 2.560480 5.323558 8.701116 3.096113 4.795678 7 N 5.960088 4.620118 6.403907 2.831144 1.352985 8 N 7.148097 4.672413 5.975276 4.776763 2.188824 9 N 9.352007 12.795379 15.734844 9.471110 11.019205 10 C 3.850968 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657716 2.930791 6.372650 2.405412 1.448594 13 C 5.008642 2.370848 4.132818 2.418724 2.855215 14 C 3.924690 4.151211 6.406014 2.812124 5.018028 15 C 1.746906 4.154136 7.832253 3.017839 4.304757 16 C 5.227046 1.353844 3.587265 3.733066 3.357148 17 C 6.243277 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239157 9.955442 4.363784 5.636124 19 C 6.532830 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353285 4.132157 4.599851 21 C 5.930197 3.536668 5.813598 4.191258 1.341758 22 C 1.716892 5.996602 10.135643 5.113754 5.849999 23 C 7.487792 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610676 11.107179 5.144337 6.580224 25 C 7.092843 5.155325 6.302026 4.038602 2.088036 26 C 4.711249 8.713747 12.414756 6.525723 7.759184 27 C 4.967392 8.004214 11.026747 4.823892 6.579893 28 C 6.084898 9.978943 13.511343 7.437211 8.760300 29 C 6.286415 9.363323 12.242402 5.992598 7.731140 30 C 6.763062 10.272284 13.434860 7.210088 8.749309 31 C 8.194842 11.664072 14.694795 8.436885 9.985364 32 H 2.779298 2.382555 6.067148 3.302696 4.078059 33 H 3.339763 3.899622 7.421166 2.561741 2.075120 34 H 3.325775 2.308599 6.396128 3.350247 2.059509 35 H 4.385407 4.993793 6.960766 2.518774 5.193366 36 H 4.793115 3.972431 5.478823 3.098256 5.152577 37 H 3.834867 4.670272 7.097213 3.840663 5.928395 38 H 5.210802 4.581360 6.362344 0.972311 2.492477 39 H 6.448015 4.490700 4.494591 2.324037 3.867796 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751922 5.411323 42 H 5.804311 3.104406 5.821578 4.844609 2.128883 43 H 2.454332 6.803624 11.093147 6.153118 6.663972 44 H 8.041765 6.158726 6.757012 4.640951 3.128744 45 H 4.446545 8.707404 12.660965 7.039556 8.054131 46 H 4.890847 7.367193 10.095601 3.866989 5.864905 47 H 6.788564 10.847585 14.509558 8.485251 9.696741 48 H 7.106889 9.825615 12.351831 6.130633 7.993025 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609351 10.661750 12.728488 0.000000 10 C 3.196932 2.982343 4.422282 10.314617 0.000000 11 C 2.488813 4.473507 5.861849 10.037635 1.558840 12 C 3.531732 2.428256 3.602863 10.315882 1.548867 13 C 4.647681 3.362949 4.198844 11.763895 1.535951 14 C 3.030245 5.405440 6.924487 10.114476 2.552522 15 C 1.295839 4.929037 6.479997 8.866221 2.545058 16 C 5.505696 4.193475 4.365706 12.868796 2.575219 17 C 5.470966 3.662065 4.526262 12.153628 2.547002 18 C 1.378657 6.015534 7.783876 6.865634 4.403989 19 C 6.838586 5.090713 4.838895 14.168416 3.864707 20 C 6.810389 4.650269 4.984052 13.510869 3.841248 21 C 6.032743 2.199831 1.321740 12.260782 3.532133 22 C 2.313046 6.492847 7.965917 7.770604 4.786517 23 C 7.377650 5.257625 5.110430 14.436949 4.329314 24 C 2.455896 6.719584 8.645138 5.390219 5.504291 25 C 6.432638 1.322165 1.354816 11.766043 4.084401 26 C 3.735012 7.950690 9.791240 4.831918 6.808002 27 C 2.834475 6.439287 8.541051 4.834573 5.528402 28 C 4.871460 8.791602 10.712844 3.509025 7.897644 29 C 4.217417 7.447034 9.579327 3.511681 6.820509 30 C 5.066253 8.568606 10.617713 2.595390 7.904927 31 C 6.467856 9.696432 11.761382 1.159592 9.225358 32 H 3.327041 4.964206 5.975471 10.936027 2.141888 33 H 2.939774 2.716226 4.201009 9.323375 2.162234 34 H 3.962235 3.304016 3.918041 10.953564 2.197181 35 H 2.797707 5.326787 7.104456 9.325275 2.824357 36 H 4.063485 5.509550 6.830671 11.073327 2.769543 37 H 3.273770 6.411329 7.882643 10.187602 3.500153 38 H 3.758192 2.000489 4.091744 9.617081 1.934365 39 H 5.238240 3.568280 4.854986 11.447919 2.707789 40 H 7.574960 5.907525 5.355622 15.011363 4.726909 41 H 7.550669 5.241572 5.596614 13.919694 4.710246 42 H 6.354511 3.227528 2.150735 12.856409 3.920772 43 H 3.355150 7.339151 8.710661 7.736971 5.802734 44 H 7.158021 2.101002 2.148895 11.966997 4.924220 45 H 4.091418 8.409855 10.102238 5.634195 7.118824 46 H 2.460299 5.628607 7.797542 5.654457 4.721737 47 H 5.835838 9.771857 11.632902 3.488634 8.887484 48 H 4.849649 7.531625 9.719745 3.493039 7.131880 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860582 4.490288 17 C 3.557352 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389538 5.883455 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881503 5.828532 20 C 4.735345 4.804601 2.437983 4.682949 6.160975 21 C 4.826771 2.529446 3.452176 6.031658 5.404312 22 C 3.915530 4.533649 6.174229 4.771497 2.436466 23 C 5.073163 5.078431 2.793470 5.202536 6.524793 24 C 4.936654 5.495330 7.011516 5.345916 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168724 26 C 6.158900 6.674295 8.317524 6.586569 4.723125 27 C 5.213667 5.677257 6.993864 5.423851 4.118812 28 C 7.350138 7.783914 9.412276 7.668372 5.971501 29 C 6.574606 6.944673 8.260507 6.690961 5.503744 30 C 7.530687 7.903289 9.389229 7.715741 6.299608 31 C 8.911125 9.225623 10.690018 9.029033 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053052 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750350 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424094 5.669139 6.472905 41 H 5.614125 5.714869 3.422368 5.378885 7.016231 42 H 4.981461 2.865658 3.744817 6.269335 5.554750 43 H 4.951056 5.404348 7.173265 5.815713 3.496371 44 H 6.468623 4.455866 4.879414 7.253570 7.021091 45 H 6.341214 6.895778 8.601040 6.865396 4.848999 46 H 4.563297 5.029696 6.129389 4.699241 3.712491 47 H 8.288480 8.711137 10.405277 8.628060 6.867640 48 H 7.039475 7.344244 8.494961 7.041025 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790905 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159609 6.817223 4.214683 4.792348 22 C 6.646168 7.273230 1.367401 8.000516 8.541749 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761990 1.475672 9.244410 9.134917 25 C 4.665166 4.190956 7.298582 5.279306 4.852619 26 C 9.114736 9.126648 2.510811 10.480570 10.494040 27 C 8.058044 7.516600 2.481970 9.365537 8.895331 28 C 10.301111 10.112686 3.780918 11.659912 11.493280 29 C 9.374991 8.680464 3.761656 10.664454 10.047840 30 C 10.420042 9.915777 4.270281 11.745837 11.293780 31 C 11.766778 11.134310 5.706054 13.077641 12.501993 32 H 2.754565 3.834607 4.311216 3.979142 4.803567 33 H 4.136553 4.474144 3.595224 5.461187 5.726721 34 H 2.925503 4.168560 4.665048 4.208029 5.167778 35 H 4.584845 3.832164 4.099934 5.608356 4.993949 36 H 3.407924 2.989434 5.353592 4.192823 3.844906 37 H 4.580510 4.618211 4.323658 5.546476 5.574693 38 H 4.000049 2.889828 4.899356 5.051132 4.203156 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387762 4.640387 7.064554 4.038733 5.153870 43 H 7.562231 8.310132 2.211256 8.906092 9.565532 44 H 5.550390 4.731347 8.028788 6.047011 5.284418 45 H 9.255533 9.529865 2.741098 10.621644 10.869816 46 H 7.277488 6.543050 2.667870 8.542960 7.913562 47 H 11.242527 11.148996 4.656682 12.608927 12.527316 48 H 9.698970 8.749937 4.629153 10.934672 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793840 8.835348 0.000000 24 C 7.815551 2.539697 9.776177 0.000000 25 C 2.088440 7.703346 5.338611 7.996120 0.000000 26 C 8.937120 3.036211 11.083958 1.399896 9.193757 27 C 7.882943 3.763277 9.709798 1.399801 7.701709 28 C 9.963273 4.416396 12.180089 2.421225 10.007241 29 C 9.026285 4.946953 10.938713 2.420743 8.650994 30 C 10.005112 5.212049 12.116564 2.794832 9.762598 31 C 11.234795 6.624045 13.387483 4.230629 10.839785 32 H 4.831026 4.224208 4.836039 5.693069 5.969552 33 H 3.243691 3.828582 6.113498 4.583728 3.882214 34 H 2.647356 4.487338 5.156665 5.919528 4.135012 35 H 6.336103 4.873697 5.751241 4.903350 6.507536 36 H 6.022381 5.793519 4.350086 6.404955 6.493072 37 H 6.910321 4.663018 5.961819 5.391750 7.550941 38 H 3.710504 5.645977 5.099922 5.567280 3.194694 39 H 4.616712 7.252117 3.371122 7.379532 4.215818 40 H 4.696472 8.505547 2.160668 9.964106 6.001009 41 H 5.604507 9.412638 2.142998 9.806285 5.337805 42 H 1.080399 6.909016 4.871755 8.183148 3.147900 43 H 7.603202 1.079780 9.804560 2.944169 8.505556 44 H 3.132249 8.544221 5.901770 8.590533 1.080246 45 H 9.154270 2.749582 11.339723 2.161279 9.635672 46 H 7.196632 4.020906 8.792439 2.144873 6.898492 47 H 10.862832 5.081888 13.177284 3.404603 10.968140 48 H 9.295028 5.885248 11.078805 3.404178 8.681479 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807302 6.140258 8.074903 7.518567 8.387755 33 H 5.724542 4.787547 6.794054 6.022840 6.923427 34 H 6.984833 6.322536 8.189329 7.630403 8.475209 35 H 6.201073 4.735766 7.148506 5.915613 7.027942 36 H 7.666711 6.401545 8.731065 7.638377 8.720934 37 H 6.497562 5.640411 7.608565 6.886882 7.780710 38 H 6.924804 5.149712 7.760967 6.221507 7.457401 39 H 8.772273 6.956582 9.650649 8.027889 9.321810 40 H 11.142449 10.192740 12.370527 11.518857 12.544990 41 H 11.187976 9.439857 12.114734 10.513986 11.810247 42 H 9.236961 8.417114 10.346160 9.618927 10.521116 43 H 2.934371 4.300250 4.263922 5.301921 5.288485 44 H 9.791078 8.146139 10.496853 8.975706 10.125524 45 H 1.084572 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236421 3.322794 0.000000 34 H 9.838777 2.599348 1.779409 0.000000 35 H 8.276764 3.058763 4.259738 4.719460 0.000000 36 H 10.007155 2.497068 4.737583 4.538234 1.776550 37 H 9.099169 2.478859 4.892907 4.857137 1.774753 38 H 8.622255 4.034567 2.556317 3.475373 3.465770 39 H 10.471526 4.284521 4.507675 4.623011 3.500547 40 H 13.903444 4.514610 6.141099 4.682132 6.489093 41 H 12.955056 5.776765 6.575482 6.169363 5.545283 42 H 11.799578 4.751284 3.639661 2.544305 6.733425 43 H 6.629445 5.160917 4.660297 5.261526 5.932040 44 H 11.106908 6.907167 4.771391 5.186528 7.116387 45 H 4.584847 6.835925 5.985227 7.040318 6.638630 46 H 4.601286 5.572665 4.242055 5.788025 3.924546 47 H 2.673355 8.952502 7.710922 9.048756 8.151742 48 H 2.675251 8.047991 6.473178 8.134788 6.157011 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112141 4.660654 2.414699 0.000000 40 H 5.009880 6.209467 6.026410 4.947787 0.000000 41 H 4.499230 6.267756 4.753827 2.497872 4.296042 42 H 6.248796 7.041065 4.525601 5.267599 4.288029 43 H 6.833544 5.631240 6.633588 8.310231 9.343370 44 H 7.179933 8.307802 3.719953 4.594413 6.798938 45 H 7.953406 6.666575 7.480525 9.285828 11.195884 46 H 5.599709 5.074318 4.191404 5.927643 9.422311 47 H 9.703211 8.499272 8.807757 10.712404 13.282494 48 H 7.902909 7.329317 6.275578 7.992188 11.846296 41 42 43 44 45 41 H 0.000000 42 H 6.055941 0.000000 43 H 10.455580 7.578042 0.000000 44 H 5.572006 4.163240 9.349213 0.000000 45 H 11.632934 9.331776 2.300092 10.314414 0.000000 46 H 8.414608 7.799209 4.763062 7.314076 4.292613 47 H 13.168792 11.199470 4.723370 11.467310 2.457633 48 H 10.448735 9.981537 6.318048 8.883018 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519839888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098097789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2979 209. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000104 -0.000001733 -0.000001120 2 9 0.000000078 -0.000001215 -0.000000425 3 9 -0.000000065 0.000000885 -0.000000280 4 8 -0.000000054 0.000000839 0.000000243 5 7 0.000000057 -0.000000466 0.000001446 6 7 0.000000119 -0.000000160 -0.000000684 7 7 -0.000000054 0.000000264 0.000001941 8 7 0.000000005 -0.000000405 0.000002583 9 7 -0.000000148 0.000001084 0.000000424 10 6 -0.000000019 0.000000070 -0.000000009 11 6 0.000000015 -0.000000207 -0.000000964 12 6 0.000000038 -0.000000688 0.000000659 13 6 -0.000000012 0.000000292 -0.000000117 14 6 -0.000000040 0.000000576 -0.000001601 15 6 -0.000000066 -0.000000654 -0.000000860 16 6 0.000000049 -0.000000355 -0.000000285 17 6 -0.000000071 0.000001153 0.000000034 18 6 0.000000161 -0.000000704 -0.000000651 19 6 -0.000000007 -0.000000183 -0.000000358 20 6 -0.000000070 0.000001373 -0.000000029 21 6 0.000000039 -0.000000903 0.000001888 22 6 0.000000111 -0.000001570 -0.000001004 23 6 -0.000000037 0.000000700 -0.000000227 24 6 -0.000000011 -0.000000341 -0.000000479 25 6 0.000000010 0.000000213 0.000002625 26 6 -0.000000091 -0.000000763 -0.000000620 27 6 -0.000000064 0.000000412 -0.000000028 28 6 -0.000000007 -0.000000502 -0.000000112 29 6 -0.000000321 0.000000849 -0.000000032 30 6 -0.000000182 0.000000364 0.000000037 31 6 0.000000448 0.000000980 -0.000000028 32 1 0.000000051 -0.000000712 -0.000001213 33 1 0.000000037 -0.000000734 0.000000791 34 1 0.000000081 -0.000001321 0.000000423 35 1 -0.000000053 0.000001102 -0.000001383 36 1 -0.000000047 0.000000868 -0.000001665 37 1 -0.000000011 0.000000356 -0.000002267 38 1 -0.000000060 0.000000904 0.000000893 39 1 -0.000000111 0.000001664 0.000000180 40 1 0.000000042 -0.000000702 -0.000000504 41 1 -0.000000126 0.000002041 0.000000079 42 1 0.000000075 -0.000001505 0.000001642 43 1 0.000000124 -0.000002151 -0.000000955 44 1 -0.000000062 0.000000770 0.000003110 45 1 0.000000103 -0.000001421 -0.000000915 46 1 -0.000000019 0.000000848 -0.000000024 47 1 0.000000118 -0.000000761 -0.000000485 48 1 -0.000000060 0.000001546 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000077 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 17 102 DE= 3.59D-11 DEPred=-2.09D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00174 0.00270 0.00318 0.00553 0.00579 Eigenvalues --- 0.00944 0.01098 0.01256 0.01506 0.01614 Eigenvalues --- 0.01809 0.01883 0.02005 0.02099 0.02107 Eigenvalues --- 0.02154 0.02165 0.02179 0.02204 0.02209 Eigenvalues --- 0.02215 0.02224 0.02240 0.02263 0.02274 Eigenvalues --- 0.02280 0.02288 0.02337 0.02364 0.02516 Eigenvalues --- 0.02529 0.02825 0.02939 0.03326 0.03878 Eigenvalues --- 0.04907 0.05144 0.05272 0.05596 0.05632 Eigenvalues --- 0.05697 0.05811 0.06235 0.06369 0.06913 Eigenvalues --- 0.08124 0.08246 0.08350 0.09385 0.12529 Eigenvalues --- 0.13846 0.15026 0.15578 0.15958 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16012 0.16022 Eigenvalues --- 0.16027 0.16093 0.16115 0.16342 0.17131 Eigenvalues --- 0.17933 0.19512 0.20559 0.21880 0.22253 Eigenvalues --- 0.22784 0.22884 0.23363 0.24044 0.24114 Eigenvalues --- 0.24479 0.24730 0.24797 0.24980 0.25165 Eigenvalues --- 0.25269 0.25746 0.25932 0.26943 0.27429 Eigenvalues --- 0.28616 0.29596 0.29820 0.31259 0.31612 Eigenvalues --- 0.32269 0.32667 0.33255 0.34227 0.34517 Eigenvalues --- 0.34576 0.34709 0.34893 0.34919 0.35126 Eigenvalues --- 0.35461 0.35492 0.35507 0.35611 0.35652 Eigenvalues --- 0.35739 0.35783 0.35984 0.36065 0.36330 Eigenvalues --- 0.36865 0.40510 0.40979 0.42263 0.42573 Eigenvalues --- 0.42935 0.43580 0.44894 0.45857 0.46447 Eigenvalues --- 0.46767 0.47122 0.47327 0.47755 0.47921 Eigenvalues --- 0.48108 0.48860 0.50335 0.50409 0.52172 Eigenvalues --- 0.52847 0.53562 0.54987 0.56528 0.61226 Eigenvalues --- 0.63596 0.65307 1.28000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.16934457D-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: 0.64264 0.35736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 -0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.305355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717583 2.594861 2 9 0 -3.548886 -0.960067 1.777139 3 9 0 -6.994214 -0.946776 -1.385142 4 8 0 -0.814731 0.224345 -1.276499 5 7 0 -2.100909 2.015147 0.698673 6 7 0 1.550647 -1.061463 0.252426 7 7 0 -1.835335 2.723435 -0.423097 8 7 0 -3.641128 3.568930 0.632091 9 7 0 8.615221 1.015978 -1.665455 10 6 0 -1.510280 -0.227860 -0.142807 11 6 0 -0.881163 -1.590426 0.278628 12 6 0 -1.349936 0.812075 0.993773 13 6 0 -2.997593 -0.431974 -0.467435 14 6 0 -0.814166 -2.562906 -0.903306 15 6 0 0.483998 -1.421563 0.894134 16 6 0 -3.942758 -0.784154 0.493857 17 6 0 -3.470351 -0.264270 -1.768850 18 6 0 2.651111 -0.991318 1.079924 19 6 0 -5.287146 -0.962669 0.219540 20 6 0 -4.810678 -0.433992 -2.097307 21 6 0 -3.184576 2.525702 1.303085 22 6 0 2.406352 -1.310029 2.386944 23 6 0 -5.698075 -0.780112 -1.091676 24 6 0 3.944758 -0.575512 0.504432 25 6 0 -2.785589 3.642720 -0.415829 26 6 0 5.143230 -0.716471 1.214013 27 6 0 3.977292 -0.024146 -0.781795 28 6 0 6.345932 -0.306977 0.661214 29 6 0 5.175279 0.386758 -1.344852 30 6 0 6.365648 0.248571 -0.623072 31 6 0 7.609879 0.672930 -1.200418 32 1 0 -1.538167 -2.008878 1.046678 33 1 0 -0.293309 1.071688 1.084145 34 1 0 -1.708879 0.423939 1.946049 35 1 0 -0.148186 -2.172032 -1.673131 36 1 0 -1.807142 -2.710089 -1.334772 37 1 0 -0.434968 -3.531394 -0.568759 38 1 0 -0.996058 1.174862 -1.371513 39 1 0 -2.754128 -0.000338 -2.537217 40 1 0 -5.985245 -1.232253 1.001549 41 1 0 -5.166314 -0.301457 -3.111716 42 1 0 -3.592562 2.113080 2.214432 43 1 0 3.089855 -1.315476 3.222838 44 1 0 -2.856099 4.391360 -1.191391 45 1 0 5.145757 -1.161588 2.203033 46 1 0 3.049099 0.078029 -1.331639 47 1 0 7.270698 -0.420562 1.215376 48 1 0 5.193868 0.815603 -2.340379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605620 4.266513 6.290416 0.000000 5 N 5.066092 3.480176 6.087668 2.960157 0.000000 6 N 2.560480 5.323557 8.701116 3.096115 4.795678 7 N 5.960088 4.620117 6.403905 2.831144 1.352985 8 N 7.148095 4.672414 5.975283 4.776765 2.188824 9 N 9.352008 12.795378 15.734848 9.471112 11.019205 10 C 3.850968 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124040 6.368030 2.390864 3.829410 12 C 3.657714 2.930790 6.372650 2.405412 1.448595 13 C 5.008640 2.370848 4.132818 2.418723 2.855215 14 C 3.924690 4.151213 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017840 4.304756 16 C 5.227043 1.353844 3.587265 3.733066 3.357148 17 C 6.243276 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239154 9.955442 4.363787 5.636123 19 C 6.532827 2.334024 2.342933 4.863088 4.387375 20 C 7.389341 4.108552 2.353286 4.132157 4.599852 21 C 5.930194 3.536670 5.813605 4.191260 1.341758 22 C 1.716892 5.996598 10.135641 5.113756 5.849996 23 C 7.487789 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610674 11.107179 5.144339 6.580223 25 C 7.092842 5.155325 6.302028 4.038604 2.088036 26 C 4.711249 8.713743 12.414756 6.525725 7.759179 27 C 4.967392 8.004213 11.026749 4.823895 6.579895 28 C 6.084898 9.978940 13.511344 7.437213 8.760296 29 C 6.286415 9.363322 12.242405 5.992601 7.731142 30 C 6.763063 10.272283 13.434862 7.210090 8.749308 31 C 8.194843 11.664071 14.694798 8.436888 9.985364 32 H 2.779298 2.382555 6.067146 3.302696 4.078059 33 H 3.339763 3.899622 7.421166 2.561740 2.075120 34 H 3.325771 2.308599 6.396129 3.350247 2.059509 35 H 4.385407 4.993794 6.960768 2.518774 5.193366 36 H 4.793116 3.972434 5.478825 3.098254 5.152577 37 H 3.834868 4.670273 7.097214 3.840663 5.928395 38 H 5.210803 4.581360 6.362343 0.972311 2.492477 39 H 6.448015 4.490700 4.494591 2.324038 3.867798 40 H 6.939634 2.571278 2.606877 5.834842 5.072022 41 H 8.342151 5.191410 2.595902 4.751922 5.411324 42 H 5.804305 3.104411 5.821588 4.844611 2.128883 43 H 2.454331 6.803620 11.093145 6.153119 6.663970 44 H 8.041764 6.158725 6.757013 4.640952 3.128744 45 H 4.446545 8.707400 12.660965 7.039558 8.054124 46 H 4.890847 7.367194 10.095604 3.866993 5.864911 47 H 6.788564 10.847582 14.509559 8.485253 9.696735 48 H 7.106889 9.825615 12.351834 6.130636 7.993029 6 7 8 9 10 6 N 0.000000 7 N 5.123149 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609352 10.661753 12.728487 0.000000 10 C 3.196932 2.982342 4.422284 10.314618 0.000000 11 C 2.488813 4.473506 5.861851 10.037635 1.558840 12 C 3.531730 2.428256 3.602863 10.315882 1.548867 13 C 4.647681 3.362947 4.198848 11.763896 1.535951 14 C 3.030246 5.405440 6.924490 10.114476 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505696 4.193472 4.365710 12.868797 2.575219 17 C 5.470968 3.662063 4.526268 12.153632 2.547002 18 C 1.378657 6.015535 7.783874 6.865635 4.403989 19 C 6.838586 5.090711 4.838900 14.168418 3.864707 20 C 6.810391 4.650268 4.984059 13.510873 3.841248 21 C 6.032742 2.199831 1.321740 12.260779 3.532135 22 C 2.313046 6.492848 7.965913 7.770604 4.786516 23 C 7.377651 5.257623 5.110437 14.436952 4.329314 24 C 2.455896 6.719586 8.645135 5.390220 5.504291 25 C 6.432639 1.322165 1.354816 11.766045 4.084402 26 C 3.735013 7.950688 9.791233 4.831918 6.808002 27 C 2.834474 6.439293 8.541053 4.834573 5.528403 28 C 4.871460 8.791602 10.712837 3.509026 7.897644 29 C 4.217416 7.447039 9.579330 3.511682 6.820510 30 C 5.066253 8.568609 10.617711 2.595391 7.904927 31 C 6.467856 9.696435 11.761380 1.159592 9.225359 32 H 3.327041 4.964205 5.975473 10.936027 2.141887 33 H 2.939772 2.716227 4.201008 9.323374 2.162234 34 H 3.962232 3.304016 3.918040 10.953561 2.197181 35 H 2.797708 5.326786 7.104459 9.325275 2.824358 36 H 4.063485 5.509549 6.830676 11.073328 2.769543 37 H 3.273770 6.411328 7.882646 10.187603 3.500153 38 H 3.758195 2.000489 4.091746 9.617085 1.934365 39 H 5.238242 3.568279 4.854993 11.447924 2.707789 40 H 7.574960 5.907523 5.355626 15.011364 4.726909 41 H 7.550671 5.241571 5.596622 13.919699 4.710246 42 H 6.354509 3.227528 2.150735 12.856404 3.920775 43 H 3.355149 7.339151 8.710656 7.736972 5.802734 44 H 7.158023 2.101002 2.148895 11.967001 4.924220 45 H 4.091419 8.409851 10.102228 5.634196 7.118823 46 H 2.460297 5.628616 7.797549 5.654458 4.721740 47 H 5.835838 9.771855 11.632894 3.488635 8.887483 48 H 4.849648 7.531633 9.719751 3.493040 7.131882 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860584 4.490287 17 C 3.557351 3.645101 1.394742 3.617763 4.905883 18 C 3.671236 4.389536 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881505 5.828531 20 C 4.735345 4.804602 2.437983 4.682949 6.160975 21 C 4.826773 2.529446 3.452181 6.031661 5.404311 22 C 3.915530 4.533647 6.174228 4.771497 2.436466 23 C 5.073162 5.078432 2.793471 5.202537 6.524793 24 C 4.936654 5.495328 7.011517 5.345917 3.583926 25 C 5.612034 3.472841 4.080531 6.529466 6.168724 26 C 6.158900 6.674291 8.317524 6.586572 4.723125 27 C 5.213666 5.677258 6.993866 5.423849 4.118812 28 C 7.350138 7.783910 9.412276 7.668374 5.971501 29 C 6.574605 6.944673 8.260509 6.690959 5.503743 30 C 7.530687 7.903288 9.389230 7.715741 6.299608 31 C 8.911125 9.225622 10.690020 9.029033 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750352 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424095 5.669141 6.472904 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981463 2.865658 3.744823 6.269339 5.554748 43 H 4.951056 5.404346 7.173264 5.815714 3.496370 44 H 6.468624 4.455866 4.879414 7.253571 7.021092 45 H 6.341215 6.895773 8.601040 6.865400 4.849000 46 H 4.563295 5.029699 6.129391 4.699236 3.712490 47 H 8.288481 8.711132 10.405276 8.628063 6.867641 48 H 7.039474 7.344246 8.494964 7.041021 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790906 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490678 4.159615 6.817219 4.214688 4.792354 22 C 6.646166 7.273230 1.367401 8.000514 8.541749 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761992 1.475672 9.244410 9.134919 25 C 4.665166 4.190959 7.298582 5.279307 4.852621 26 C 9.114734 9.126649 2.510811 10.480569 10.494042 27 C 8.058045 7.516602 2.481970 9.365538 8.895333 28 C 10.301109 10.112687 3.780918 11.659911 11.493282 29 C 9.374992 8.680467 3.761656 10.664455 10.047843 30 C 10.420042 9.915779 4.270281 11.745838 11.293782 31 C 11.766778 11.134314 5.706054 13.077642 12.501997 32 H 2.754564 3.834605 4.311216 3.979141 4.803566 33 H 4.136553 4.474144 3.595222 5.461187 5.726721 34 H 2.925503 4.168560 4.665044 4.208030 5.167779 35 H 4.584847 3.832166 4.099935 5.608358 4.993951 36 H 3.407927 2.989434 5.353593 4.192826 3.844906 37 H 4.580511 4.618211 4.323659 5.546477 5.574693 38 H 4.000048 2.889828 4.899359 5.051131 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387769 4.640395 7.064549 4.038742 5.153879 43 H 7.562228 8.310131 2.211256 8.906089 9.565531 44 H 5.550390 4.731348 8.028789 6.047010 5.284419 45 H 9.255530 9.529866 2.741099 10.621642 10.869817 46 H 7.277490 6.543053 2.667870 8.542962 7.913565 47 H 11.242525 11.148998 4.656682 12.608926 12.527318 48 H 9.698972 8.749941 4.629152 10.934674 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793846 8.835346 0.000000 24 C 7.815547 2.539697 9.776177 0.000000 25 C 2.088440 7.703344 5.338612 7.996120 0.000000 26 C 8.937112 3.036211 11.083958 1.399896 9.193753 27 C 7.882944 3.763277 9.709800 1.399801 7.701714 28 C 9.963266 4.416396 12.180090 2.421225 10.007238 29 C 9.026285 4.946953 10.938715 2.420743 8.650999 30 C 10.005108 5.212049 12.116566 2.794832 9.762599 31 C 11.234792 6.624046 13.387486 4.230630 10.839787 32 H 4.831028 4.224208 4.836038 5.693069 5.969552 33 H 3.243689 3.828581 6.113498 4.583726 3.882214 34 H 2.647356 4.487333 5.156665 5.919524 4.135011 35 H 6.336106 4.873697 5.751243 4.903351 6.507538 36 H 6.022385 5.793520 4.350087 6.404955 6.493073 37 H 6.910323 4.663019 5.961819 5.391751 7.550942 38 H 3.710506 5.645978 5.099921 5.567283 3.194695 39 H 4.616718 7.252118 3.371122 7.379535 4.215821 40 H 4.696476 8.505543 2.160668 9.964105 6.001009 41 H 5.604514 9.412638 2.142998 9.806287 5.337807 42 H 1.080399 6.909009 4.871765 8.183142 3.147900 43 H 7.603196 1.079780 9.804558 2.944169 8.505554 44 H 3.132249 8.544221 5.901770 8.590535 1.080246 45 H 9.154259 2.749581 11.339723 2.161279 9.635666 46 H 7.196637 4.020906 8.792442 2.144872 6.898501 47 H 10.862823 5.081888 13.177284 3.404603 10.968136 48 H 9.295031 5.885248 11.078808 3.404179 8.681487 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807303 6.140257 8.074904 7.518566 8.387755 33 H 5.724537 4.787547 6.794050 6.022840 6.923425 34 H 6.984826 6.322535 8.189324 7.630402 8.475206 35 H 6.201075 4.735764 7.148508 5.915610 7.027942 36 H 7.666713 6.401543 8.731067 7.638374 8.720934 37 H 6.497565 5.640408 7.608568 6.886879 7.780711 38 H 6.924805 5.149717 7.760969 6.221512 7.457405 39 H 8.772276 6.956585 9.650652 8.027893 9.321814 40 H 11.142446 10.192741 12.370525 11.518857 12.544990 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236950 8.417113 10.346151 9.618925 10.521110 43 H 2.934371 4.300251 4.263922 5.301922 5.288486 44 H 9.791076 8.146146 10.496852 8.975712 10.125527 45 H 1.084571 3.401218 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236419 3.322795 0.000000 34 H 9.838775 2.599349 1.779409 0.000000 35 H 8.276764 3.058763 4.259736 4.719460 0.000000 36 H 10.007155 2.497068 4.737583 4.538235 1.776550 37 H 9.099170 2.478859 4.892906 4.857137 1.774753 38 H 8.622259 4.034567 2.556317 3.475373 3.465770 39 H 10.471530 4.284520 4.507675 4.623012 3.500548 40 H 13.903444 4.514608 6.141100 4.682132 6.489095 41 H 12.955060 5.776763 6.575482 6.169364 5.545285 42 H 11.799572 4.751287 3.639659 2.544305 6.733428 43 H 6.629447 5.160917 4.660296 5.261521 5.932041 44 H 11.106912 6.907167 4.771392 5.186528 7.116388 45 H 4.584848 6.835926 5.985220 7.040310 6.638635 46 H 4.601286 5.572664 4.242059 5.788026 3.924541 47 H 2.673355 8.952502 7.710916 9.048749 8.151745 48 H 2.675252 8.047991 6.473180 8.134789 6.157006 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112139 4.660654 2.414699 0.000000 40 H 5.009883 6.209468 6.026409 4.947787 0.000000 41 H 4.499230 6.267756 4.753826 2.497872 4.296042 42 H 6.248802 7.041068 4.525603 5.267606 4.288038 43 H 6.833545 5.631241 6.633591 8.310232 9.343366 44 H 7.179933 8.307802 3.719954 4.594415 6.798938 45 H 7.953410 6.666581 7.480525 9.285831 11.195881 46 H 5.599705 5.074312 4.191411 5.927647 9.422312 47 H 9.703214 8.499276 8.807759 10.712407 13.282491 48 H 7.902905 7.329313 6.275584 7.992193 11.846298 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455579 7.578033 0.000000 44 H 5.572008 4.163240 9.349212 0.000000 45 H 11.632935 9.331763 2.300090 10.314409 0.000000 46 H 8.414612 7.799212 4.763063 7.314086 4.292613 47 H 13.168795 11.199458 4.723369 11.467307 2.457633 48 H 10.448740 9.981538 6.318050 8.883028 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518737245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7096995265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1509 837. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2343 1728. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000104 -0.000001726 -0.000001135 2 9 0.000000068 -0.000001207 -0.000000433 3 9 -0.000000069 0.000000886 -0.000000281 4 8 -0.000000023 0.000000820 0.000000242 5 7 0.000000021 -0.000000499 0.000001525 6 7 0.000000035 -0.000000185 -0.000000719 7 7 -0.000000002 0.000000349 0.000001989 8 7 0.000000030 -0.000000501 0.000002547 9 7 -0.000000029 0.000001137 0.000000363 10 6 -0.000000031 0.000000083 -0.000000002 11 6 0.000000036 -0.000000191 -0.000000962 12 6 0.000000055 -0.000000689 0.000000650 13 6 -0.000000019 0.000000287 -0.000000133 14 6 -0.000000033 0.000000590 -0.000001614 15 6 -0.000000000 -0.000000614 -0.000000849 16 6 0.000000032 -0.000000355 -0.000000257 17 6 -0.000000066 0.000001153 0.000000034 18 6 0.000000060 -0.000000742 -0.000000690 19 6 0.000000000 -0.000000174 -0.000000362 20 6 -0.000000104 0.000001357 -0.000000021 21 6 0.000000015 -0.000000924 0.000001870 22 6 0.000000100 -0.000001590 -0.000000905 23 6 -0.000000008 0.000000702 -0.000000234 24 6 0.000000027 -0.000000341 -0.000000493 25 6 -0.000000025 0.000000260 0.000002580 26 6 0.000000079 -0.000000841 -0.000000671 27 6 0.000000006 0.000000582 -0.000000099 28 6 0.000000037 -0.000000414 -0.000000552 29 6 0.000000068 0.000000915 0.000000206 30 6 0.000000042 0.000000444 -0.000000070 31 6 -0.000000320 0.000000708 0.000000338 32 1 0.000000059 -0.000000732 -0.000001195 33 1 0.000000052 -0.000000742 0.000000794 34 1 0.000000067 -0.000001311 0.000000418 35 1 -0.000000063 0.000001095 -0.000001372 36 1 -0.000000049 0.000000869 -0.000001664 37 1 -0.000000013 0.000000362 -0.000002267 38 1 -0.000000060 0.000000903 0.000000888 39 1 -0.000000100 0.000001667 0.000000186 40 1 0.000000047 -0.000000698 -0.000000507 41 1 -0.000000126 0.000002040 0.000000082 42 1 0.000000070 -0.000001500 0.000001616 43 1 0.000000142 -0.000002147 -0.000000937 44 1 -0.000000062 0.000000774 0.000003107 45 1 0.000000095 -0.000001511 -0.000000913 46 1 -0.000000065 0.000000907 -0.000000002 47 1 0.000000029 -0.000000836 -0.000000531 48 1 -0.000000110 0.000001576 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000063 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 17 103 DE= -3.77D-11 DEPred=-7.31D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00136 0.00300 0.00320 0.00476 0.00586 Eigenvalues --- 0.00867 0.01085 0.01244 0.01502 0.01594 Eigenvalues --- 0.01803 0.01867 0.02005 0.02101 0.02110 Eigenvalues --- 0.02152 0.02165 0.02182 0.02205 0.02210 Eigenvalues --- 0.02214 0.02225 0.02239 0.02262 0.02275 Eigenvalues --- 0.02280 0.02288 0.02338 0.02363 0.02510 Eigenvalues --- 0.02528 0.02797 0.02937 0.03307 0.03875 Eigenvalues --- 0.04908 0.05111 0.05240 0.05553 0.05632 Eigenvalues --- 0.05695 0.05830 0.06414 0.06441 0.06807 Eigenvalues --- 0.08137 0.08226 0.08356 0.09396 0.12520 Eigenvalues --- 0.14675 0.14772 0.15521 0.15971 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16022 Eigenvalues --- 0.16026 0.16102 0.16105 0.16304 0.17144 Eigenvalues --- 0.17795 0.19514 0.20647 0.21978 0.22339 Eigenvalues --- 0.22788 0.23204 0.23447 0.23924 0.24207 Eigenvalues --- 0.24379 0.24736 0.24783 0.24975 0.25159 Eigenvalues --- 0.25250 0.25746 0.25942 0.26949 0.27431 Eigenvalues --- 0.28777 0.29763 0.29949 0.31379 0.31596 Eigenvalues --- 0.32427 0.32837 0.33164 0.34206 0.34517 Eigenvalues --- 0.34570 0.34703 0.34894 0.34940 0.35111 Eigenvalues --- 0.35486 0.35504 0.35522 0.35622 0.35656 Eigenvalues --- 0.35741 0.35783 0.35988 0.36082 0.36308 Eigenvalues --- 0.36814 0.40261 0.40830 0.42161 0.42558 Eigenvalues --- 0.43256 0.43615 0.45049 0.45989 0.46524 Eigenvalues --- 0.46785 0.47197 0.47356 0.47747 0.47927 Eigenvalues --- 0.48125 0.48752 0.50325 0.50356 0.52287 Eigenvalues --- 0.52836 0.53543 0.54894 0.56451 0.61261 Eigenvalues --- 0.63563 0.65249 1.28048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.69066996D-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: 0.52909 0.47091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 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0.00142 D114 -3.13863 0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00097 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=-2.843793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717577 2.594865 2 9 0 -3.548889 -0.960072 1.777137 3 9 0 -6.994210 -0.946776 -1.385151 4 8 0 -0.814729 0.224349 -1.276493 5 7 0 -2.100913 2.015148 0.698678 6 7 0 1.550648 -1.061462 0.252428 7 7 0 -1.835331 2.723440 -0.423087 8 7 0 -3.641141 3.568922 0.632084 9 7 0 8.615221 1.015970 -1.665463 10 6 0 -1.510280 -0.227858 -0.142803 11 6 0 -0.881162 -1.590424 0.278632 12 6 0 -1.349940 0.812077 0.993779 13 6 0 -2.997592 -0.431973 -0.467434 14 6 0 -0.814166 -2.562903 -0.903302 15 6 0 0.484000 -1.421560 0.894137 16 6 0 -3.942758 -0.784156 0.493855 17 6 0 -3.470347 -0.264266 -1.768850 18 6 0 2.651113 -0.991316 1.079925 19 6 0 -5.287146 -0.962671 0.219535 20 6 0 -4.810674 -0.433989 -2.097309 21 6 0 -3.184590 2.525694 1.303079 22 6 0 2.406355 -1.310025 2.386946 23 6 0 -5.698072 -0.780112 -1.091681 24 6 0 3.944760 -0.575512 0.504431 25 6 0 -2.785591 3.642720 -0.415826 26 6 0 5.143232 -0.716471 1.214011 27 6 0 3.977292 -0.024149 -0.781797 28 6 0 6.345934 -0.306979 0.661210 29 6 0 5.175279 0.386753 -1.344856 30 6 0 6.365649 0.248567 -0.623077 31 6 0 7.609879 0.672923 -1.200425 32 1 0 -1.538165 -2.008876 1.046683 33 1 0 -0.293313 1.071690 1.084155 34 1 0 -1.708885 0.423939 1.946054 35 1 0 -0.148186 -2.172029 -1.673127 36 1 0 -1.807142 -2.710087 -1.334766 37 1 0 -0.434966 -3.531392 -0.568755 38 1 0 -0.996053 1.174867 -1.371504 39 1 0 -2.754123 -0.000331 -2.537215 40 1 0 -5.985246 -1.232258 1.001542 41 1 0 -5.166308 -0.301451 -3.111719 42 1 0 -3.592583 2.113067 2.214421 43 1 0 3.089859 -1.315471 3.222838 44 1 0 -2.856096 4.391362 -1.191387 45 1 0 5.145760 -1.161586 2.203031 46 1 0 3.049100 0.078026 -1.331640 47 1 0 7.270700 -0.420564 1.215371 48 1 0 5.193868 0.815597 -2.340384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605617 4.266513 6.290415 0.000000 5 N 5.066092 3.480178 6.087667 2.960156 0.000000 6 N 2.560480 5.323560 8.701116 3.096113 4.795681 7 N 5.960084 4.620122 6.403912 2.831145 1.352985 8 N 7.148096 4.672413 5.975268 4.776759 2.188824 9 N 9.352008 12.795383 15.734844 9.471110 11.019213 10 C 3.850967 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368030 2.390864 3.829409 12 C 3.657713 2.930791 6.372649 2.405412 1.448594 13 C 5.008642 2.370848 4.132818 2.418723 2.855215 14 C 3.924691 4.151208 6.406012 2.812125 5.018028 15 C 1.746906 4.154136 7.832253 3.017838 4.304757 16 C 5.227047 1.353844 3.587265 3.733066 3.357149 17 C 6.243277 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239159 9.955443 4.363784 5.636127 19 C 6.532831 2.334024 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353285 4.132157 4.599850 21 C 5.930197 3.536667 5.813591 4.191256 1.341758 22 C 1.716892 5.996604 10.135644 5.113753 5.849998 23 C 7.487793 3.589080 1.339357 4.989001 4.894733 24 C 3.983821 7.610679 11.107179 5.144337 6.580228 25 C 7.092840 5.155328 6.302026 4.038601 2.088036 26 C 4.711249 8.713748 12.414757 6.525722 7.759184 27 C 4.967392 8.004218 11.026747 4.823893 6.579902 28 C 6.084898 9.978945 13.511343 7.437211 8.760303 29 C 6.286415 9.363327 12.242402 5.992600 7.731150 30 C 6.763063 10.272288 13.434859 7.210088 8.749315 31 C 8.194843 11.664076 14.694795 8.436886 9.985372 32 H 2.779299 2.382554 6.067150 3.302696 4.078059 33 H 3.339759 3.899623 7.421166 2.561741 2.075120 34 H 3.325774 2.308600 6.396128 3.350247 2.059509 35 H 4.385408 4.993791 6.960763 2.518775 5.193366 36 H 4.793116 3.972428 5.478821 3.098257 5.152576 37 H 3.834870 4.670269 7.097213 3.840664 5.928395 38 H 5.210798 4.581361 6.362346 0.972311 2.492476 39 H 6.448015 4.490700 4.494591 2.324037 3.867795 40 H 6.939639 2.571278 2.606877 5.834842 5.072023 41 H 8.342153 5.191410 2.595902 4.751922 5.411321 42 H 5.804312 3.104402 5.821565 4.844606 2.128883 43 H 2.454331 6.803626 11.093149 6.153116 6.663972 44 H 8.041761 6.158729 6.757014 4.640950 3.128744 45 H 4.446546 8.707405 12.660966 7.039555 8.054128 46 H 4.890847 7.367197 10.095601 3.866992 5.864918 47 H 6.788564 10.847587 14.509558 8.485250 9.696742 48 H 7.106889 9.825619 12.351830 6.130635 7.993038 6 7 8 9 10 6 N 0.000000 7 N 5.123149 0.000000 8 N 6.967012 2.255920 0.000000 9 N 7.609352 10.661754 12.728500 0.000000 10 C 3.196933 2.982344 4.422279 10.314619 0.000000 11 C 2.488813 4.473508 5.861848 10.037634 1.558840 12 C 3.531735 2.428256 3.602863 10.315890 1.548867 13 C 4.647681 3.362952 4.198840 11.763896 1.535951 14 C 3.030245 5.405442 6.924483 10.114473 2.552522 15 C 1.295839 4.929036 6.479997 8.866221 2.545057 16 C 5.505697 4.193479 4.365703 12.868798 2.575219 17 C 5.470966 3.662068 4.526255 12.153627 2.547002 18 C 1.378657 6.015533 7.783880 6.865635 4.403989 19 C 6.838586 5.090718 4.838891 14.168418 3.864707 20 C 6.810389 4.650273 4.984043 13.510867 3.841248 21 C 6.032747 2.199831 1.321740 12.260794 3.532130 22 C 2.313046 6.492844 7.965919 7.770604 4.786516 23 C 7.377650 5.257629 5.110423 14.436949 4.329314 24 C 2.455896 6.719585 8.645144 5.390220 5.504292 25 C 6.432639 1.322165 1.354816 11.766050 4.084401 26 C 3.735013 7.950687 9.791243 4.831918 6.808003 27 C 2.834474 6.439294 8.541062 4.834573 5.528405 28 C 4.871460 8.791601 10.712848 3.509026 7.897645 29 C 4.217416 7.447041 9.579340 3.511681 6.820511 30 C 5.066253 8.568609 10.617722 2.595391 7.904928 31 C 6.467856 9.696436 11.761392 1.159592 9.225360 32 H 3.327041 4.964207 5.975469 10.936027 2.141888 33 H 2.939778 2.716224 4.201010 9.323384 2.162234 34 H 3.962239 3.304016 3.918041 10.953572 2.197181 35 H 2.797706 5.326789 7.104453 9.325272 2.824357 36 H 4.063485 5.509553 6.830667 11.073325 2.769543 37 H 3.273768 6.411331 7.882640 10.187598 3.500153 38 H 3.758192 2.000490 4.091742 9.617082 1.934366 39 H 5.238240 3.568282 4.854978 11.447917 2.707789 40 H 7.574961 5.907530 5.355619 15.011365 4.726909 41 H 7.550668 5.241575 5.596604 13.919691 4.710246 42 H 6.354516 3.227528 2.150735 12.856423 3.920768 43 H 3.355149 7.339147 8.710663 7.736973 5.802733 44 H 7.158022 2.101002 2.148895 11.967003 4.924220 45 H 4.091419 8.409849 10.102237 5.634196 7.118823 46 H 2.460297 5.628619 7.797556 5.654457 4.721741 47 H 5.835838 9.771853 11.632906 3.488635 8.887484 48 H 4.849648 7.531636 9.719761 3.493039 7.131884 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860580 4.490289 17 C 3.557352 3.645101 1.394742 3.617762 4.905883 18 C 3.671236 4.389541 5.883456 4.290831 2.217207 19 C 4.450871 4.387571 2.448597 4.881501 5.828532 20 C 4.735346 4.804601 2.437983 4.682948 6.160975 21 C 4.826769 2.529446 3.452171 6.031654 5.404313 22 C 3.915530 4.533649 6.174229 4.771497 2.436466 23 C 5.073163 5.078431 2.793471 5.202535 6.524794 24 C 4.936654 5.495335 7.011517 5.345915 3.583926 25 C 5.612033 3.472841 4.080530 6.529464 6.168723 26 C 6.158900 6.674297 8.317524 6.586570 4.723125 27 C 5.213666 5.677265 6.993865 5.423846 4.118812 28 C 7.350138 7.783917 9.412276 7.668372 5.971501 29 C 6.574605 6.944681 8.260509 6.690956 5.503743 30 C 7.530687 7.903295 9.389230 7.715739 6.299608 31 C 8.911125 9.225630 10.690020 9.029031 7.717008 32 H 1.093918 2.827720 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175110 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053054 35 H 2.164460 4.178695 3.549733 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418970 2.721292 3.771368 3.750348 39 H 3.737027 3.885827 2.128282 3.605535 4.927424 40 H 5.167451 5.066106 3.424095 5.669137 6.472906 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981458 2.865658 3.744809 6.269330 5.554751 43 H 4.951056 5.404348 7.173265 5.815714 3.496370 44 H 6.468623 4.455866 4.879415 7.253570 7.021090 45 H 6.341215 6.895777 8.601040 6.865399 4.849000 46 H 4.563295 5.029707 6.129390 4.699234 3.712490 47 H 8.288481 8.711139 10.405277 8.628062 6.867641 48 H 7.039473 7.344255 8.494963 7.041018 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790905 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490669 4.159602 6.817228 4.214677 4.792339 22 C 6.646169 7.273230 1.367401 8.000517 8.541750 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890284 7.761990 1.475672 9.244411 9.134916 25 C 4.665167 4.190955 7.298582 5.279308 4.852618 26 C 9.114736 9.126647 2.510811 10.480571 10.494040 27 C 8.058046 7.516599 2.481970 9.365538 8.895330 28 C 10.301112 10.112685 3.780918 11.659913 11.493279 29 C 9.374993 8.680464 3.761656 10.664455 10.047839 30 C 10.420044 9.915776 4.270281 11.745839 11.293778 31 C 11.766780 11.134310 5.706054 13.077642 12.501992 32 H 2.754565 3.834608 4.311216 3.979143 4.803569 33 H 4.136553 4.474143 3.595227 5.461187 5.726721 34 H 2.925503 4.168559 4.665052 4.208029 5.167777 35 H 4.584843 3.832164 4.099934 5.608353 4.993947 36 H 3.407921 2.989435 5.353592 4.192820 3.844906 37 H 4.580508 4.618211 4.323657 5.546474 5.574693 38 H 4.000051 2.889830 4.899354 5.051133 4.203158 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387753 4.640377 7.064561 4.038723 5.153858 43 H 7.562232 8.310131 2.211256 8.906094 9.565532 44 H 5.550393 4.731346 8.028788 6.047014 5.284418 45 H 9.255533 9.529865 2.741099 10.621645 10.869816 46 H 7.277491 6.543050 2.667870 8.542961 7.913561 47 H 11.242528 11.148995 4.656682 12.608928 12.527315 48 H 9.698973 8.749936 4.629152 10.934674 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866307 0.000000 23 C 4.793832 8.835349 0.000000 24 C 7.815558 2.539697 9.776177 0.000000 25 C 2.088440 7.703344 5.338611 7.996122 0.000000 26 C 8.937124 3.036211 11.083958 1.399896 9.193755 27 C 7.882954 3.763277 9.709798 1.399801 7.701717 28 C 9.963279 4.416396 12.180089 2.421225 10.007241 29 C 9.026298 4.946953 10.938713 2.420743 8.651004 30 C 10.005122 5.212049 12.116564 2.794832 9.762603 31 C 11.234806 6.624046 13.387483 4.230630 10.839792 32 H 4.831024 4.224208 4.836041 5.693069 5.969551 33 H 3.243692 3.828582 6.113498 4.583734 3.882214 34 H 2.647357 4.487339 5.156664 5.919533 4.135012 35 H 6.336100 4.873697 5.751239 4.903349 6.507535 36 H 6.022375 5.793520 4.350084 6.404954 6.493071 37 H 6.910318 4.663018 5.961818 5.391748 7.550940 38 H 3.710502 5.645973 5.099924 5.567278 3.194693 39 H 4.616705 7.252116 3.371122 7.379531 4.215815 40 H 4.696467 8.505548 2.160668 9.964108 6.001011 41 H 5.604498 9.412638 2.142998 9.806284 5.337802 42 H 1.080399 6.909022 4.871743 8.183157 3.147900 43 H 7.603206 1.079780 9.804561 2.944169 8.505554 44 H 3.132249 8.544218 5.901772 8.590534 1.080246 45 H 9.154271 2.749581 11.339724 2.161279 9.635667 46 H 7.196646 4.020906 8.792439 2.144872 6.898505 47 H 10.862837 5.081888 13.177284 3.404603 10.968139 48 H 9.295043 5.885248 11.078805 3.404179 8.681493 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807303 6.140257 8.074904 7.518566 8.387754 33 H 5.724544 4.787558 6.794057 6.022851 6.923435 34 H 6.984835 6.322544 8.189333 7.630412 8.475216 35 H 6.201074 4.735761 7.148506 5.915607 7.027939 36 H 7.666712 6.401541 8.731066 7.638372 8.720931 37 H 6.497563 5.640405 7.608565 6.886874 7.780707 38 H 6.924800 5.149714 7.760965 6.221509 7.457401 39 H 8.772272 6.956580 9.650647 8.027887 9.321808 40 H 11.142450 10.192742 12.370528 11.518858 12.544992 41 H 11.187975 9.439855 12.114732 10.513984 11.810245 42 H 9.236968 8.417127 10.346169 9.618941 10.521129 43 H 2.934371 4.300251 4.263922 5.301923 5.288486 44 H 9.791075 8.146146 10.496851 8.975714 10.125528 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236430 3.322793 0.000000 34 H 9.838785 2.599347 1.779409 0.000000 35 H 8.276761 3.058763 4.259740 4.719460 0.000000 36 H 10.007153 2.497068 4.737584 4.538233 1.776550 37 H 9.099165 2.478859 4.892907 4.857137 1.774753 38 H 8.622256 4.034567 2.556315 3.475372 3.465771 39 H 10.471524 4.284523 4.507675 4.623011 3.500547 40 H 13.903446 4.514610 6.141100 4.682131 6.489090 41 H 12.955054 5.776766 6.575481 6.169362 5.545282 42 H 11.799591 4.751280 3.639664 2.544306 6.733421 43 H 6.629447 5.160917 4.660296 5.261527 5.932041 44 H 11.106913 6.907167 4.771390 5.186528 7.116386 45 H 4.584847 6.835926 5.985225 7.040318 6.638634 46 H 4.601286 5.572664 4.242070 5.788035 3.924538 47 H 2.673355 8.952502 7.710923 9.048759 8.151744 48 H 2.675252 8.047990 6.473192 8.134799 6.157003 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807087 0.000000 39 H 3.112143 4.660656 2.414701 0.000000 40 H 5.009877 6.209465 6.026412 4.947787 0.000000 41 H 4.499231 6.267757 4.753829 2.497872 4.296042 42 H 6.248788 7.041060 4.525599 5.267590 4.288020 43 H 6.833545 5.631241 6.633584 8.310230 9.343372 44 H 7.179933 8.307801 3.719952 4.594411 6.798942 45 H 7.953409 6.666579 7.480520 9.285827 11.195886 46 H 5.599702 5.074308 4.191409 5.927642 9.422313 47 H 9.703213 8.499273 8.807754 10.712403 13.282495 48 H 7.902902 7.329308 6.275582 7.992187 11.846298 41 42 43 44 45 41 H 0.000000 42 H 6.055929 0.000000 43 H 10.455579 7.578048 0.000000 44 H 5.572005 4.163240 9.349209 0.000000 45 H 11.632933 9.331780 2.300091 10.314407 0.000000 46 H 8.414606 7.799224 4.763063 7.314088 4.292613 47 H 13.168791 11.199478 4.723370 11.467307 2.457633 48 H 10.448732 9.981553 6.318050 8.883030 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629143 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519513797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097771609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2236 2066. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000086 -0.000001741 -0.000001114 2 9 0.000000069 -0.000001199 -0.000000419 3 9 -0.000000039 0.000000891 -0.000000266 4 8 -0.000000015 0.000000823 0.000000264 5 7 0.000000045 -0.000000510 0.000001445 6 7 0.000000107 -0.000000168 -0.000000692 7 7 -0.000000099 0.000000222 0.000001787 8 7 0.000000138 -0.000000435 0.000002621 9 7 -0.000000029 0.000001135 0.000000380 10 6 0.000000011 0.000000059 -0.000000032 11 6 0.000000015 -0.000000183 -0.000000998 12 6 0.000000074 -0.000000741 0.000000669 13 6 0.000000001 0.000000317 -0.000000127 14 6 -0.000000029 0.000000575 -0.000001613 15 6 -0.000000010 -0.000000638 -0.000000846 16 6 0.000000030 -0.000000372 -0.000000214 17 6 -0.000000102 0.000001152 -0.000000003 18 6 0.000000086 -0.000000717 -0.000000709 19 6 -0.000000024 -0.000000169 -0.000000374 20 6 -0.000000078 0.000001361 -0.000000007 21 6 -0.000000033 -0.000000760 0.000001930 22 6 0.000000119 -0.000001579 -0.000000959 23 6 -0.000000042 0.000000703 -0.000000273 24 6 -0.000000007 -0.000000344 -0.000000496 25 6 -0.000000053 0.000000221 0.000002679 26 6 -0.000000019 -0.000000832 -0.000000663 27 6 -0.000000017 0.000000522 -0.000000046 28 6 0.000000040 -0.000000442 -0.000000433 29 6 -0.000000051 0.000000905 0.000000156 30 6 0.000000018 0.000000445 -0.000000073 31 6 -0.000000163 0.000000765 0.000000251 32 1 0.000000045 -0.000000726 -0.000001199 33 1 0.000000055 -0.000000727 0.000000792 34 1 0.000000061 -0.000001323 0.000000437 35 1 -0.000000057 0.000001103 -0.000001371 36 1 -0.000000048 0.000000867 -0.000001662 37 1 -0.000000010 0.000000364 -0.000002267 38 1 -0.000000083 0.000000912 0.000000888 39 1 -0.000000107 0.000001653 0.000000183 40 1 0.000000045 -0.000000694 -0.000000503 41 1 -0.000000120 0.000002033 0.000000090 42 1 0.000000096 -0.000001492 0.000001637 43 1 0.000000134 -0.000002144 -0.000000934 44 1 -0.000000062 0.000000752 0.000003108 45 1 0.000000103 -0.000001490 -0.000000919 46 1 -0.000000045 0.000000894 -0.000000003 47 1 0.000000061 -0.000000818 -0.000000515 48 1 -0.000000096 0.000001573 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000047 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 17 104 DE= -4.50D-11 DEPred=-2.84D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00159 0.00309 0.00375 0.00434 0.00618 Eigenvalues --- 0.00883 0.01085 0.01231 0.01506 0.01580 Eigenvalues --- 0.01811 0.01876 0.02011 0.02100 0.02108 Eigenvalues --- 0.02153 0.02165 0.02183 0.02204 0.02210 Eigenvalues --- 0.02214 0.02225 0.02240 0.02262 0.02274 Eigenvalues --- 0.02280 0.02287 0.02319 0.02370 0.02515 Eigenvalues --- 0.02531 0.02787 0.02939 0.03281 0.03875 Eigenvalues --- 0.04899 0.05105 0.05287 0.05568 0.05633 Eigenvalues --- 0.05694 0.05886 0.06335 0.06401 0.06883 Eigenvalues --- 0.08135 0.08218 0.08340 0.09386 0.12491 Eigenvalues --- 0.14431 0.15017 0.15512 0.15974 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16019 Eigenvalues --- 0.16025 0.16095 0.16106 0.16348 0.17136 Eigenvalues --- 0.17852 0.19503 0.20897 0.21934 0.22255 Eigenvalues --- 0.22781 0.23004 0.23363 0.24045 0.24126 Eigenvalues --- 0.24408 0.24750 0.24780 0.24981 0.25129 Eigenvalues --- 0.25306 0.25744 0.25947 0.26897 0.27436 Eigenvalues --- 0.28812 0.29627 0.29857 0.31359 0.31605 Eigenvalues --- 0.32306 0.32807 0.33161 0.34246 0.34516 Eigenvalues --- 0.34571 0.34709 0.34889 0.34923 0.35135 Eigenvalues --- 0.35478 0.35497 0.35505 0.35610 0.35651 Eigenvalues --- 0.35736 0.35781 0.35983 0.36074 0.36303 Eigenvalues --- 0.36812 0.40254 0.40862 0.42204 0.42545 Eigenvalues --- 0.43165 0.43617 0.45003 0.45930 0.46464 Eigenvalues --- 0.46779 0.47069 0.47440 0.47742 0.47941 Eigenvalues --- 0.48118 0.48768 0.50312 0.50431 0.52242 Eigenvalues --- 0.52829 0.53548 0.54884 0.56472 0.61218 Eigenvalues --- 0.63522 0.65156 1.27978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.96741938D-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= 1.59091510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00001 -0.00001 3.12239 D5 -2.82995 -0.00000 0.00000 -0.00002 -0.00002 -2.82997 D6 -0.74460 -0.00000 0.00000 -0.00002 -0.00002 -0.74462 D7 1.37091 0.00000 0.00000 -0.00002 -0.00002 1.37089 D8 3.03570 0.00000 0.00000 0.00001 0.00001 3.03571 D9 0.01153 0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00002 0.00002 -1.03265 D11 1.05083 0.00000 0.00000 0.00002 0.00002 1.05084 D12 3.11658 0.00000 0.00000 0.00002 0.00002 3.11660 D13 1.96417 0.00000 0.00000 0.00003 0.00003 1.96420 D14 -2.23551 0.00000 0.00000 0.00003 0.00003 -2.23549 D15 -0.16976 0.00000 0.00000 0.00003 0.00003 -0.16973 D16 -0.01784 -0.00000 0.00000 0.00000 0.00000 -0.01784 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 -0.00000 0.00000 -0.00001 -0.00001 -3.02675 D19 0.11945 0.00000 0.00000 -0.00001 -0.00001 0.11944 D20 -0.00581 0.00000 0.00000 0.00000 0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00001 0.00001 -0.90486 D31 1.26214 0.00000 0.00000 0.00001 0.00001 1.26215 D32 -2.97465 0.00000 0.00000 0.00001 0.00001 -2.97464 D33 -2.97529 0.00000 0.00000 0.00001 0.00001 -2.97528 D34 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80827 D35 1.23811 0.00000 0.00000 0.00001 0.00001 1.23812 D36 1.19094 0.00000 0.00000 0.00001 0.00001 1.19094 D37 -2.92524 0.00000 0.00000 0.00001 0.00001 -2.92523 D38 -0.87884 0.00000 0.00000 0.00001 0.00001 -0.87884 D39 1.23647 -0.00000 0.00000 0.00001 0.00001 1.23648 D40 -0.84736 0.00000 0.00000 0.00001 0.00001 -0.84735 D41 -2.95359 0.00000 0.00000 0.00001 0.00001 -2.95359 D42 -2.99251 -0.00000 0.00000 0.00000 0.00000 -2.99250 D43 1.20685 -0.00000 0.00000 0.00000 0.00000 1.20686 D44 -0.89938 -0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88365 -0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 0.00000 0.00000 0.00001 0.00001 -3.05923 D49 0.07890 0.00000 0.00000 0.00001 0.00001 0.07891 D50 1.16215 0.00000 0.00000 0.00001 0.00001 1.16216 D51 -1.98289 0.00000 0.00000 0.00001 0.00001 -1.98288 D52 -0.95619 -0.00000 0.00000 0.00001 0.00001 -0.95618 D53 2.18195 -0.00000 0.00000 0.00001 0.00001 2.18196 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 D64 -1.21802 0.00000 0.00000 0.00001 0.00001 -1.21801 D65 -2.17723 0.00000 0.00000 0.00001 0.00001 -2.17722 D66 0.95925 0.00000 0.00000 0.00001 0.00001 0.95926 D67 -0.10619 0.00000 0.00000 0.00001 0.00001 -0.10619 D68 3.03028 0.00000 0.00000 0.00001 0.00001 3.03029 D69 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D74 0.01398 0.00000 0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00001 0.00001 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93295 0.00000 0.00000 0.00007 0.00007 -2.93289 D90 0.21047 0.00000 0.00000 0.00007 0.00007 0.21054 D91 0.22421 0.00000 0.00000 0.00007 0.00007 0.22428 D92 -2.91555 0.00000 0.00000 0.00007 0.00007 -2.91548 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00001 0.00001 -3.11733 D105 3.13161 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.247904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717579 2.594864 2 9 0 -3.548881 -0.960035 1.777149 3 9 0 -6.994218 -0.946782 -1.385123 4 8 0 -0.814733 0.224330 -1.276512 5 7 0 -2.100901 2.015150 0.698651 6 7 0 1.550646 -1.061465 0.252427 7 7 0 -1.835347 2.723421 -0.423134 8 7 0 -3.641118 3.568937 0.632076 9 7 0 8.615220 1.016001 -1.665430 10 6 0 -1.510279 -0.227864 -0.142814 11 6 0 -0.881165 -1.590429 0.278630 12 6 0 -1.349926 0.812081 0.993756 13 6 0 -2.997593 -0.431977 -0.467435 14 6 0 -0.814167 -2.562915 -0.903299 15 6 0 0.483997 -1.421563 0.894136 16 6 0 -3.942757 -0.784139 0.493866 17 6 0 -3.470354 -0.264293 -1.768851 18 6 0 2.651110 -0.991319 1.079925 19 6 0 -5.287146 -0.962654 0.219555 20 6 0 -4.810683 -0.434017 -2.097302 21 6 0 -3.184556 2.525718 1.303077 22 6 0 2.406351 -1.310027 2.386946 23 6 0 -5.698077 -0.780118 -1.091663 24 6 0 3.944756 -0.575512 0.504435 25 6 0 -2.785599 3.642709 -0.415861 26 6 0 5.143236 -0.716543 1.213987 27 6 0 3.977281 -0.024071 -0.781760 28 6 0 6.345939 -0.307043 0.661194 29 6 0 5.175268 0.386839 -1.344812 30 6 0 6.365646 0.248582 -0.623059 31 6 0 7.609877 0.672947 -1.200399 32 1 0 -1.538169 -2.008875 1.046682 33 1 0 -0.293298 1.071693 1.084118 34 1 0 -1.708862 0.423954 1.946039 35 1 0 -0.148184 -2.172048 -1.673124 36 1 0 -1.807143 -2.710099 -1.334765 37 1 0 -0.434971 -3.531403 -0.568744 38 1 0 -0.996071 1.174844 -1.371540 39 1 0 -2.754132 -0.000375 -2.537225 40 1 0 -5.985244 -1.232224 1.001569 41 1 0 -5.166321 -0.301497 -3.111712 42 1 0 -3.592525 2.113110 2.214438 43 1 0 3.089855 -1.315467 3.222839 44 1 0 -2.856121 4.391337 -1.191433 45 1 0 5.145768 -1.161723 2.202979 46 1 0 3.049082 0.078156 -1.331584 47 1 0 7.270711 -0.420684 1.215332 48 1 0 5.193852 0.815744 -2.340314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742495 4.676589 0.000000 4 O 4.605624 4.266513 6.290416 0.000000 5 N 5.066096 3.480162 6.087668 2.960158 0.000000 6 N 2.560480 5.323555 8.701116 3.096116 4.795672 7 N 5.960099 4.620096 6.403886 2.831141 1.352985 8 N 7.148094 4.672395 5.975290 4.776772 2.188824 9 N 9.352004 12.795367 15.734854 9.471114 11.019185 10 C 3.850969 2.894517 5.668665 1.404825 2.467390 11 C 2.836695 3.124047 6.368028 2.390864 3.829409 12 C 3.657717 2.930785 6.372652 2.405411 1.448595 13 C 5.008639 2.370848 4.132818 2.418724 2.855214 14 C 3.924688 4.151227 6.406018 2.812121 5.018029 15 C 1.746906 4.154134 7.832250 3.017843 4.304755 16 C 5.227040 1.353843 3.587264 3.733066 3.357140 17 C 6.243273 3.614462 3.609800 2.744718 3.627648 18 C 2.535912 6.239150 9.955440 4.363790 5.636119 19 C 6.532822 2.334024 2.342933 4.863089 4.387370 20 C 7.389337 4.108553 2.353285 4.132159 4.599858 21 C 5.930189 3.536657 5.813622 4.191267 1.341759 22 C 1.716892 5.996594 10.135637 5.113761 5.849997 23 C 7.487784 3.589080 1.339356 4.989002 4.894735 24 C 3.983820 7.610668 11.107179 5.144342 6.580215 25 C 7.092849 5.155302 6.302013 4.038607 2.088036 26 C 4.711248 8.713744 12.414756 6.525735 7.759204 27 C 4.967388 8.004197 11.026751 4.823886 6.579844 28 C 6.084896 9.978939 13.511346 7.437222 8.760314 29 C 6.286412 9.363306 12.242409 5.992594 7.731092 30 C 6.763059 10.272274 13.434865 7.210092 8.749292 31 C 8.194839 11.664061 14.694803 8.436889 9.985345 32 H 2.779298 2.382564 6.067140 3.302695 4.078060 33 H 3.339773 3.899620 7.421167 2.561736 2.075121 34 H 3.325767 2.308597 6.396135 3.350246 2.059509 35 H 4.385404 4.993806 6.960776 2.518773 5.193366 36 H 4.793115 3.972453 5.478829 3.098249 5.152578 37 H 3.834864 4.670287 7.097214 3.840662 5.928395 38 H 5.210817 4.581352 6.362331 0.972311 2.492480 39 H 6.448013 4.490700 4.494592 2.324039 3.867809 40 H 6.939629 2.571279 2.606876 5.834843 5.072013 41 H 8.342146 5.191410 2.595903 4.751923 5.411333 42 H 5.804294 3.104408 5.821623 4.844621 2.128884 43 H 2.454333 6.803615 11.093140 6.153124 6.663969 44 H 8.041774 6.158699 6.756988 4.640954 3.128744 45 H 4.446545 8.707407 12.660960 7.039571 8.054175 46 H 4.890842 7.367169 10.095605 3.866971 5.864822 47 H 6.788564 10.847586 14.509561 8.485266 9.696771 48 H 7.106885 9.825593 12.351840 6.130623 7.992954 6 7 8 9 10 6 N 0.000000 7 N 5.123152 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609353 10.661751 12.728465 0.000000 10 C 3.196930 2.982336 4.422287 10.314615 0.000000 11 C 2.488813 4.473503 5.861853 10.037637 1.558840 12 C 3.531722 2.428257 3.602863 10.315861 1.548868 13 C 4.647681 3.362932 4.198853 11.763897 1.535951 14 C 3.030247 5.405434 6.924495 10.114486 2.552523 15 C 1.295840 4.929041 6.479995 8.866222 2.545058 16 C 5.505695 4.193452 4.365703 12.868793 2.575219 17 C 5.470967 3.662053 4.526286 12.153639 2.547002 18 C 1.378657 6.015544 7.783870 6.865633 4.403988 19 C 6.838585 5.090689 4.838895 14.168417 3.864706 20 C 6.810390 4.650255 4.984077 13.510882 3.841248 21 C 6.032734 2.199831 1.321740 12.260750 3.532140 22 C 2.313047 6.492862 7.965911 7.770599 4.786518 23 C 7.377650 5.257604 5.110444 14.436957 4.329314 24 C 2.455896 6.719593 8.645128 5.390219 5.504289 25 C 6.432641 1.322165 1.354816 11.766039 4.084401 26 C 3.735007 7.950732 9.791263 4.831918 6.808008 27 C 2.834482 6.439252 8.540998 4.834573 5.528390 28 C 4.871456 8.791639 10.712860 3.509025 7.897649 29 C 4.217422 7.447002 9.579274 3.511681 6.820499 30 C 5.066254 8.568610 10.617695 2.595390 7.904924 31 C 6.467857 9.696435 11.761361 1.159592 9.225356 32 H 3.327041 4.964202 5.975473 10.936029 2.141887 33 H 2.939762 2.716234 4.201007 9.323347 2.162233 34 H 3.962220 3.304017 3.918038 10.953534 2.197182 35 H 2.797707 5.326782 7.104466 9.325286 2.824359 36 H 4.063486 5.509538 6.830683 11.073338 2.769543 37 H 3.273773 6.411323 7.882650 10.187618 3.500153 38 H 3.758205 2.000487 4.091752 9.617095 1.934364 39 H 5.238242 3.568278 4.855018 11.447935 2.707789 40 H 7.574959 5.907499 5.355614 15.011361 4.726909 41 H 7.550670 5.241561 5.596647 13.919713 4.710246 42 H 6.354496 3.227528 2.150735 12.856363 3.920784 43 H 3.355149 7.339165 8.710651 7.736961 5.802735 44 H 7.158029 2.101002 2.148895 11.967006 4.924217 45 H 4.091406 8.409921 10.102288 5.634196 7.118833 46 H 2.460313 5.628530 7.797454 5.654458 4.721715 47 H 5.835832 9.771912 11.632939 3.488633 8.887493 48 H 4.849657 7.531564 9.719664 3.493040 7.131865 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173291 3.085544 1.393360 3.860594 4.490287 17 C 3.557347 3.645106 1.394742 3.617758 4.905881 18 C 3.671235 4.389529 5.883454 4.290831 2.217207 19 C 4.450872 4.387571 2.448596 4.881513 5.828529 20 C 4.735341 4.804606 2.437983 4.682947 6.160972 21 C 4.826776 2.529446 3.452191 6.031668 5.404307 22 C 3.915531 4.533645 6.174227 4.771496 2.436466 23 C 5.073160 5.078434 2.793470 5.202540 6.524791 24 C 4.936654 5.495317 7.011516 5.345918 3.583926 25 C 5.612033 3.472841 4.080523 6.529464 6.168727 26 C 6.158894 6.674305 8.317527 6.586550 4.723120 27 C 5.213674 5.677213 6.993859 5.423880 4.118816 28 C 7.350133 7.783918 9.412280 7.668358 5.971498 29 C 6.574613 6.944631 8.260504 6.690988 5.503747 30 C 7.530688 7.903270 9.389230 7.715748 6.299608 31 C 8.911127 9.225603 10.690020 9.029042 7.717008 32 H 1.093918 2.827725 2.628512 2.152572 2.111246 33 H 2.842761 1.091800 3.461438 4.175106 2.618513 34 H 2.742822 1.089183 2.866759 4.223812 3.053042 35 H 2.164459 4.178691 3.549742 1.090386 2.748400 36 H 2.171207 4.246977 2.712798 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222265 2.418974 2.721281 3.771363 3.750362 39 H 3.737019 3.885834 2.128282 3.605522 4.927422 40 H 5.167454 5.066105 3.424095 5.669153 6.472903 41 H 5.614119 5.714875 3.422368 5.378879 7.016228 42 H 4.981469 2.865657 3.744844 6.269351 5.554741 43 H 4.951057 5.404343 7.173263 5.815714 3.496371 44 H 6.468621 4.455867 4.879401 7.253566 7.021097 45 H 6.341200 6.895807 8.601045 6.865357 4.848989 46 H 4.563310 5.029625 6.129378 4.699296 3.712499 47 H 8.288474 8.711154 10.405283 8.628037 6.867636 48 H 7.039486 7.344186 8.494955 7.041069 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383653 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159637 6.817209 4.214694 4.792378 22 C 6.646163 7.273230 1.367401 8.000509 8.541747 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890279 7.761994 1.475671 9.244407 9.134920 25 C 4.665148 4.190959 7.298588 5.279286 4.852618 26 C 9.114736 9.126652 2.510810 10.480569 10.494044 27 C 8.058035 7.516603 2.481969 9.365532 8.895337 28 C 10.301111 10.112693 3.780917 11.659912 11.493286 29 C 9.374983 8.680470 3.761655 10.664450 10.047849 30 C 10.420038 9.915784 4.270280 11.745836 11.293788 31 C 11.766775 11.134320 5.706052 13.077640 12.502004 32 H 2.754565 3.834597 4.311215 3.979139 4.803557 33 H 4.136552 4.474145 3.595216 5.461187 5.726723 34 H 2.925506 4.168567 4.665030 4.208034 5.167786 35 H 4.584858 3.832167 4.099932 5.608369 4.993954 36 H 3.407941 2.989427 5.353592 4.192839 3.844902 37 H 4.580519 4.618204 4.323659 5.546484 5.574687 38 H 4.000039 2.889818 4.899374 5.051119 4.203145 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387785 4.640427 7.064530 4.038766 5.153917 43 H 7.562224 8.310131 2.211255 8.906084 9.565529 44 H 5.550366 4.731341 8.028801 6.046983 5.284406 45 H 9.255534 9.529867 2.741096 10.621642 10.869815 46 H 7.277474 6.543051 2.667870 8.542951 7.913568 47 H 11.242530 11.149004 4.656681 12.608929 12.527323 48 H 9.698960 8.749944 4.629152 10.934668 10.085221 21 22 23 24 25 21 C 0.000000 22 C 6.866291 0.000000 23 C 4.793863 8.835343 0.000000 24 C 7.815532 2.539695 9.776177 0.000000 25 C 2.088440 7.703354 5.338599 7.996124 0.000000 26 C 8.937131 3.036213 11.083959 1.399895 9.193797 27 C 7.882885 3.763270 9.709800 1.399801 7.701669 28 C 9.963277 4.416396 12.180092 2.421224 10.007276 29 C 9.026227 4.946946 10.938717 2.420743 8.650956 30 C 10.005084 5.212044 12.116569 2.794831 9.762597 31 C 11.234764 6.624041 13.387490 4.230629 10.839783 32 H 4.831031 4.224208 4.836032 5.693069 5.969549 33 H 3.243687 3.828584 6.113499 4.583712 3.882218 34 H 2.647354 4.487323 5.156672 5.919507 4.135011 35 H 6.336113 4.873694 5.751251 4.903351 6.507539 36 H 6.022396 5.793519 4.350092 6.404956 6.493068 37 H 6.910328 4.663017 5.961820 5.391755 7.550940 38 H 3.710512 5.645996 5.099909 5.567297 3.194697 39 H 4.616744 7.252119 3.371122 7.379538 4.215831 40 H 4.696476 8.505539 2.160668 9.964102 6.000984 41 H 5.604543 9.412637 2.142998 9.806290 5.337810 42 H 1.080399 6.908990 4.871799 8.183117 3.147899 43 H 7.603184 1.079780 9.804554 2.944165 8.505562 44 H 3.132249 8.544236 5.901747 8.590547 1.080246 45 H 9.154307 2.749589 11.339721 2.161278 9.635739 46 H 7.196543 4.020897 8.792440 2.144873 6.898412 47 H 10.862854 5.081890 13.177288 3.404603 10.968196 48 H 9.294946 5.885240 11.078810 3.404178 8.681411 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518572 8.387755 33 H 5.724557 4.787488 6.794060 6.022785 6.923402 34 H 6.984832 6.322487 8.189323 7.630356 8.475182 35 H 6.201051 4.735799 7.148490 5.915643 7.027949 36 H 7.666692 6.401572 8.731052 7.638403 8.720940 37 H 6.497535 5.640454 7.608547 6.886922 7.780722 38 H 6.924838 5.149705 7.760999 6.221502 7.457416 39 H 8.772281 6.956590 9.650659 8.027900 9.321822 40 H 11.142446 10.192733 12.370525 11.518850 12.544987 41 H 11.187980 9.439867 12.114742 10.514001 11.810260 42 H 9.236956 8.417049 10.346148 9.618860 10.521075 43 H 2.934377 4.300237 4.263922 5.301908 5.288477 44 H 9.791129 8.146106 10.496900 8.975675 10.125535 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236394 3.322801 0.000000 34 H 9.838749 2.599353 1.779409 0.000000 35 H 8.276773 3.058763 4.259730 4.719458 0.000000 36 H 10.007163 2.497069 4.737581 4.538240 1.776550 37 H 9.099183 2.478858 4.892905 4.857137 1.774753 38 H 8.622269 4.034567 2.556322 3.475375 3.465768 39 H 10.471540 4.284510 4.507677 4.623018 3.500543 40 H 13.903441 4.514609 6.141099 4.682135 6.489108 41 H 12.955072 5.776753 6.575484 6.169372 5.545286 42 H 11.799534 4.751294 3.639653 2.544302 6.733439 43 H 6.629436 5.160918 4.660299 5.261510 5.932038 44 H 11.106918 6.907161 4.771397 5.186527 7.116388 45 H 4.584848 6.835912 5.985268 7.040337 6.638588 46 H 4.601286 5.572676 4.241961 5.787955 3.924612 47 H 2.673354 8.952495 7.710943 9.048762 8.151715 48 H 2.675252 8.048001 6.473103 8.134727 6.157061 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968875 4.807085 0.000000 39 H 3.112122 4.660641 2.414692 0.000000 40 H 5.009900 6.209479 6.026398 4.947787 0.000000 41 H 4.499220 6.267746 4.753816 2.497872 4.296041 42 H 6.248822 7.041078 4.525611 5.267639 4.288056 43 H 6.833545 5.631240 6.633607 8.310233 9.343361 44 H 7.179924 8.307799 3.719954 4.594420 6.798905 45 H 7.953368 6.666519 7.480568 9.285832 11.195882 46 H 5.599759 5.074393 4.191370 5.927650 9.422301 47 H 9.703188 8.499238 8.807798 10.712415 13.282494 48 H 7.902951 7.329379 6.275558 7.992201 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055992 0.000000 43 H 10.455578 7.578009 0.000000 44 H 5.572001 4.163239 9.349227 0.000000 45 H 11.632931 9.331796 2.300115 10.314492 0.000000 46 H 8.414621 7.799119 4.763046 7.314000 4.292612 47 H 13.168800 11.199475 4.723376 11.467380 2.457635 48 H 10.448755 9.981450 6.318032 8.882954 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832966 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523380691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101638590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3591 840. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000199 -0.000001832 -0.000000989 2 9 0.000000128 -0.000001230 -0.000000384 3 9 -0.000000209 0.000000882 -0.000000351 4 8 -0.000000316 0.000000803 0.000000132 5 7 -0.000000209 -0.000000522 0.000001626 6 7 -0.000000281 -0.000000226 -0.000000680 7 7 -0.000000025 0.000000375 0.000002132 8 7 0.000000005 -0.000000453 0.000002550 9 7 -0.000000131 0.000001086 0.000000390 10 6 0.000000091 0.000000183 -0.000000025 11 6 0.000000142 -0.000000251 -0.000000817 12 6 0.000000037 -0.000000729 0.000000566 13 6 -0.000000079 0.000000185 0.000000151 14 6 -0.000000059 0.000000677 -0.000001515 15 6 0.000000094 -0.000000473 -0.000001226 16 6 0.000000225 -0.000000264 -0.000000572 17 6 -0.000000102 0.000001155 -0.000000035 18 6 0.000000256 -0.000000722 -0.000000541 19 6 -0.000000239 -0.000000175 -0.000000524 20 6 -0.000000019 0.000001372 -0.000000090 21 6 0.000000168 -0.000000954 0.000001889 22 6 0.000000023 -0.000001575 -0.000000947 23 6 0.000000155 0.000000654 0.000000104 24 6 -0.000000029 -0.000000364 -0.000000500 25 6 0.000000055 0.000000287 0.000002404 26 6 0.000000017 -0.000000819 -0.000000637 27 6 -0.000000037 0.000000492 -0.000000040 28 6 0.000000072 -0.000000377 -0.000000517 29 6 0.000000003 0.000000913 0.000000067 30 6 -0.000000044 0.000000353 0.000000073 31 6 0.000000071 0.000000871 0.000000187 32 1 0.000000021 -0.000000739 -0.000001190 33 1 0.000000044 -0.000000707 0.000000818 34 1 0.000000084 -0.000001309 0.000000387 35 1 -0.000000079 0.000001069 -0.000001374 36 1 -0.000000079 0.000000863 -0.000001686 37 1 -0.000000004 0.000000330 -0.000002287 38 1 0.000000102 0.000000905 0.000000895 39 1 -0.000000074 0.000001695 0.000000188 40 1 0.000000104 -0.000000699 -0.000000493 41 1 -0.000000134 0.000002052 0.000000071 42 1 0.000000072 -0.000001553 0.000001607 43 1 0.000000125 -0.000002186 -0.000000915 44 1 -0.000000082 0.000000792 0.000003116 45 1 0.000000108 -0.000001436 -0.000000883 46 1 -0.000000081 0.000000865 -0.000000043 47 1 0.000000017 -0.000000796 -0.000000494 48 1 -0.000000102 0.000001531 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 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 17 105 DE= 1.46D-11 DEPred=-3.25D-11 R=-4.48D-01 Trust test=-4.48D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00183 0.00311 0.00321 0.00479 0.00600 Eigenvalues --- 0.00891 0.01091 0.01254 0.01505 0.01589 Eigenvalues --- 0.01809 0.01874 0.02009 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02184 0.02205 0.02210 Eigenvalues --- 0.02215 0.02225 0.02240 0.02263 0.02275 Eigenvalues --- 0.02280 0.02288 0.02318 0.02370 0.02520 Eigenvalues --- 0.02534 0.02797 0.02947 0.03270 0.03878 Eigenvalues --- 0.04916 0.05110 0.05259 0.05561 0.05633 Eigenvalues --- 0.05695 0.05855 0.06328 0.06396 0.06937 Eigenvalues --- 0.08130 0.08203 0.08337 0.09393 0.12509 Eigenvalues --- 0.14453 0.15025 0.15557 0.15966 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16019 Eigenvalues --- 0.16026 0.16089 0.16107 0.16360 0.17118 Eigenvalues --- 0.17861 0.19501 0.20704 0.21946 0.22300 Eigenvalues --- 0.22778 0.23082 0.23380 0.24025 0.24167 Eigenvalues --- 0.24421 0.24745 0.24784 0.24980 0.25140 Eigenvalues --- 0.25275 0.25730 0.25939 0.26931 0.27431 Eigenvalues --- 0.28887 0.29640 0.29850 0.31407 0.31591 Eigenvalues --- 0.32364 0.32710 0.33160 0.34232 0.34518 Eigenvalues --- 0.34573 0.34709 0.34887 0.34924 0.35127 Eigenvalues --- 0.35476 0.35498 0.35506 0.35612 0.35652 Eigenvalues --- 0.35735 0.35794 0.35981 0.36073 0.36309 Eigenvalues --- 0.36802 0.40290 0.40858 0.42210 0.42555 Eigenvalues --- 0.43159 0.43597 0.44985 0.45944 0.46490 Eigenvalues --- 0.46773 0.47201 0.47408 0.47734 0.47927 Eigenvalues --- 0.48123 0.48785 0.50328 0.50433 0.52247 Eigenvalues --- 0.52844 0.53577 0.54896 0.56492 0.61204 Eigenvalues --- 0.63501 0.65278 1.27923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.85159600D-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= 1.82796740D-03 Quartic linear search produced a step of -0.67406. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 -0.00000 1.94787 A26 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82997 0.00000 0.00001 0.00000 0.00001 -2.82996 D6 -0.74462 0.00000 0.00001 0.00000 0.00002 -0.74461 D7 1.37089 0.00000 0.00001 0.00000 0.00001 1.37091 D8 3.03571 -0.00000 -0.00000 0.00000 0.00000 3.03571 D9 0.01153 -0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 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0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 -0.00000 -0.00000 -0.00001 -3.12285 D87 3.13061 0.00000 0.00000 -0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93289 -0.00000 -0.00004 -0.00001 -0.00006 -2.93295 D90 0.21054 -0.00000 -0.00004 -0.00001 -0.00006 0.21048 D91 0.22428 -0.00000 -0.00005 -0.00001 -0.00006 0.22422 D92 -2.91548 -0.00000 -0.00005 -0.00001 -0.00006 -2.91554 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00001 0.02608 D103 0.00999 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00001 -3.11734 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.794827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717594 2.594858 2 9 0 -3.548882 -0.960057 1.777143 3 9 0 -6.994218 -0.946773 -1.385130 4 8 0 -0.814733 0.224337 -1.276506 5 7 0 -2.100902 2.015147 0.698664 6 7 0 1.550645 -1.061464 0.252426 7 7 0 -1.835333 2.723429 -0.423111 8 7 0 -3.641116 3.568935 0.632085 9 7 0 8.615217 1.015996 -1.665442 10 6 0 -1.510280 -0.227863 -0.142811 11 6 0 -0.881165 -1.590430 0.278626 12 6 0 -1.349930 0.812075 0.993765 13 6 0 -2.997594 -0.431975 -0.467435 14 6 0 -0.814169 -2.562910 -0.903307 15 6 0 0.483997 -1.421567 0.894132 16 6 0 -3.942757 -0.784149 0.493861 17 6 0 -3.470354 -0.264276 -1.768849 18 6 0 2.651110 -0.991322 1.079923 19 6 0 -5.287147 -0.962662 0.219548 20 6 0 -4.810683 -0.433997 -2.097302 21 6 0 -3.184563 2.525709 1.303081 22 6 0 2.406351 -1.310039 2.386942 23 6 0 -5.698078 -0.780111 -1.091667 24 6 0 3.944756 -0.575512 0.504434 25 6 0 -2.785584 3.642717 -0.415840 26 6 0 5.143229 -0.716483 1.214010 27 6 0 3.977288 -0.024131 -0.781787 28 6 0 6.345931 -0.306984 0.661213 29 6 0 5.175274 0.386778 -1.344841 30 6 0 6.365645 0.248580 -0.623066 31 6 0 7.609875 0.672944 -1.200409 32 1 0 -1.538168 -2.008880 1.046677 33 1 0 -0.293302 1.071686 1.084133 34 1 0 -1.708871 0.423943 1.946044 35 1 0 -0.148188 -2.172039 -1.673132 36 1 0 -1.807145 -2.710094 -1.334772 37 1 0 -0.434970 -3.531399 -0.568759 38 1 0 -0.996060 1.174854 -1.371523 39 1 0 -2.754133 -0.000349 -2.537219 40 1 0 -5.985244 -1.232241 1.001560 41 1 0 -5.166321 -0.301466 -3.111711 42 1 0 -3.592544 2.113093 2.214433 43 1 0 3.089855 -1.315489 3.222835 44 1 0 -2.856097 4.391354 -1.191406 45 1 0 5.145757 -1.161613 2.203024 46 1 0 3.049094 0.078052 -1.331628 47 1 0 7.270698 -0.420579 1.215372 48 1 0 5.193863 0.815637 -2.340363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605625 4.266513 6.290416 0.000000 5 N 5.066098 3.480173 6.087668 2.960157 0.000000 6 N 2.560480 5.323554 8.701116 3.096116 4.795671 7 N 5.960097 4.620112 6.403901 2.831142 1.352985 8 N 7.148099 4.672413 5.975288 4.776767 2.188824 9 N 9.352007 12.795370 15.734850 9.471111 11.019188 10 C 3.850970 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829410 12 C 3.657720 2.930789 6.372650 2.405411 1.448595 13 C 5.008641 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151218 6.406018 2.812121 5.018028 15 C 1.746906 4.154132 7.832251 3.017842 4.304755 16 C 5.227042 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744717 3.627643 18 C 2.535912 6.239150 9.955442 4.363789 5.636119 19 C 6.532824 2.334025 2.342933 4.863088 4.387375 20 C 7.389340 4.108552 2.353285 4.132157 4.599853 21 C 5.930197 3.536670 5.813611 4.191262 1.341758 22 C 1.716892 5.996595 10.135640 5.113761 5.849998 23 C 7.487787 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610669 11.107179 5.144341 6.580215 25 C 7.092849 5.155321 6.302027 4.038604 2.088036 26 C 4.711249 8.713739 12.414756 6.525728 7.759176 27 C 4.967391 8.004206 11.026751 4.823893 6.579877 28 C 6.084897 9.978935 13.511344 7.437215 8.760290 29 C 6.286414 9.363314 12.242407 5.992599 7.731122 30 C 6.763062 10.272276 13.434863 7.210090 8.749294 31 C 8.194842 11.664063 14.694800 8.436887 9.985348 32 H 2.779297 2.382558 6.067144 3.302696 4.078061 33 H 3.339771 3.899621 7.421166 2.561739 2.075120 34 H 3.325775 2.308598 6.396130 3.350247 2.059509 35 H 4.385405 4.993798 6.960772 2.518772 5.193365 36 H 4.793113 3.972442 5.478829 3.098251 5.152578 37 H 3.834863 4.670278 7.097217 3.840662 5.928395 38 H 5.210810 4.581358 6.362341 0.972311 2.492477 39 H 6.448016 4.490700 4.494591 2.324038 3.867800 40 H 6.939630 2.571278 2.606877 5.834842 5.072020 41 H 8.342150 5.191410 2.595902 4.751922 5.411326 42 H 5.804307 3.104413 5.821599 4.844614 2.128884 43 H 2.454332 6.803616 11.093143 6.153125 6.663973 44 H 8.041772 6.158720 6.757009 4.640952 3.128744 45 H 4.446545 8.707396 12.660964 7.039562 8.054128 46 H 4.890846 7.367185 10.095606 3.866989 5.864886 47 H 6.788564 10.847577 14.509559 8.485255 9.696733 48 H 7.106888 9.825606 12.351837 6.130632 7.993003 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661741 12.728465 0.000000 10 C 3.196930 2.982340 4.422286 10.314614 0.000000 11 C 2.488813 4.473505 5.861853 10.037635 1.558840 12 C 3.531724 2.428256 3.602863 10.315867 1.548867 13 C 4.647680 3.362944 4.198852 11.763895 1.535951 14 C 3.030248 5.405437 6.924493 10.114481 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505694 4.193468 4.365711 12.868793 2.575219 17 C 5.470969 3.662060 4.526274 12.153634 2.547002 18 C 1.378657 6.015535 7.783869 6.865634 4.403988 19 C 6.838585 5.090706 4.838903 14.168415 3.864707 20 C 6.810391 4.650264 4.984066 13.510876 3.841248 21 C 6.032735 2.199831 1.321740 12.260758 3.532137 22 C 2.313046 6.492854 7.965914 7.770603 4.786518 23 C 7.377651 5.257618 5.110442 14.436953 4.329314 24 C 2.455896 6.719582 8.645126 5.390220 5.504289 25 C 6.432635 1.322165 1.354816 11.766029 4.084402 26 C 3.735012 7.950691 9.791229 4.831918 6.808002 27 C 2.834475 6.439278 8.541033 4.834573 5.528399 28 C 4.871459 8.791601 10.712830 3.509026 7.897643 29 C 4.217417 7.447022 9.579306 3.511681 6.820505 30 C 5.066253 8.568600 10.617694 2.595391 7.904924 31 C 6.467856 9.696424 11.761361 1.159592 9.225356 32 H 3.327041 4.964205 5.975475 10.936028 2.141887 33 H 2.939763 2.716229 4.201007 9.323356 2.162234 34 H 3.962225 3.304017 3.918040 10.953545 2.197182 35 H 2.797710 5.326783 7.104461 9.325282 2.824357 36 H 4.063487 5.509545 6.830680 11.073333 2.769543 37 H 3.273773 6.411326 7.882649 10.187611 3.500153 38 H 3.758195 2.000487 4.091747 9.617082 1.934365 39 H 5.238244 3.568278 4.855000 11.447928 2.707789 40 H 7.574958 5.907518 5.355627 15.011360 4.726909 41 H 7.550672 5.241568 5.596630 13.919705 4.710246 42 H 6.354501 3.227528 2.150735 12.856379 3.920778 43 H 3.355149 7.339160 8.710658 7.736970 5.802736 44 H 7.158020 2.101002 2.148895 11.966988 4.924220 45 H 4.091417 8.409861 10.102231 5.634196 7.118824 46 H 2.460300 5.628592 7.797522 5.654458 4.721733 47 H 5.835837 9.771858 11.632890 3.488634 8.887483 48 H 4.849649 7.531608 9.719720 3.493040 7.131876 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490286 17 C 3.557350 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389531 5.883455 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828529 20 C 4.735344 4.804602 2.437983 4.682950 6.160974 21 C 4.826775 2.529446 3.452185 6.031664 5.404310 22 C 3.915530 4.533648 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202540 6.524792 24 C 4.936654 5.495320 7.011516 5.345919 3.583926 25 C 5.612034 3.472841 4.080531 6.529466 6.168725 26 C 6.158899 6.674287 8.317523 6.586570 4.723125 27 C 5.213667 5.677242 6.993864 5.423857 4.118812 28 C 7.350137 7.783904 9.412275 7.668374 5.971501 29 C 6.574607 6.944656 8.260507 6.690967 5.503744 30 C 7.530687 7.903275 9.389229 7.715746 6.299608 31 C 8.911126 9.225609 10.690018 9.029038 7.717008 32 H 1.093918 2.827724 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175106 2.618512 34 H 2.742823 1.089183 2.866755 4.223812 3.053047 35 H 2.164460 4.178691 3.549738 1.090386 2.748402 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771364 3.750355 39 H 3.737024 3.885829 2.128282 3.605531 4.927425 40 H 5.167452 5.066105 3.424094 5.669146 6.472902 41 H 5.614123 5.714871 3.422368 5.378885 7.016231 42 H 4.981466 2.865658 3.744830 6.269344 5.554746 43 H 4.951056 5.404348 7.173264 5.815712 3.496370 44 H 6.468623 4.455867 4.879412 7.253569 7.021093 45 H 6.341213 6.895774 8.601040 6.865395 4.848998 46 H 4.563298 5.029678 6.129388 4.699249 3.712491 47 H 8.288480 8.711129 10.405276 8.628061 6.867640 48 H 7.039476 7.344225 8.494961 7.041033 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790908 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490681 4.159622 6.817213 4.214693 4.792362 22 C 6.646164 7.273231 1.367401 8.000511 8.541749 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761994 1.475672 9.244407 9.134920 25 C 4.665164 4.190960 7.298580 5.279304 4.852622 26 C 9.114732 9.126651 2.510811 10.480567 10.494043 27 C 8.058041 7.516604 2.481969 9.365536 8.895336 28 C 10.301107 10.112689 3.780918 11.659909 11.493284 29 C 9.374988 8.680469 3.761655 10.664453 10.047846 30 C 10.420039 9.915781 4.270281 11.745835 11.293785 31 C 11.766774 11.134316 5.706054 13.077639 12.502000 32 H 2.754563 3.834602 4.311216 3.979140 4.803562 33 H 4.136552 4.474144 3.595217 5.461187 5.726722 34 H 2.925503 4.168561 4.665037 4.208030 5.167780 35 H 4.584851 3.832168 4.099936 5.608363 4.993953 36 H 3.407933 2.989434 5.353594 4.192832 3.844907 37 H 4.580515 4.618210 4.323660 5.546481 5.574693 38 H 4.000047 2.889826 4.899363 5.051129 4.203154 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387776 4.640404 7.064540 4.038751 5.153891 43 H 7.562225 8.310133 2.211256 8.906086 9.565531 44 H 5.550386 4.731347 8.028790 6.047006 5.284418 45 H 9.255529 9.529867 2.741098 10.621640 10.869817 46 H 7.277485 6.543055 2.667870 8.542959 7.913568 47 H 11.242523 11.149000 4.656682 12.608924 12.527320 48 H 9.698967 8.749943 4.629152 10.934672 10.085217 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793852 8.835345 0.000000 24 C 7.815536 2.539696 9.776177 0.000000 25 C 2.088440 7.703349 5.338611 7.996115 0.000000 26 C 8.937106 3.036211 11.083958 1.399896 9.193754 27 C 7.882923 3.763276 9.709801 1.399801 7.701697 28 C 9.963256 4.416396 12.180090 2.421225 10.007235 29 C 9.026262 4.946952 10.938716 2.420743 8.650980 30 C 10.005090 5.212048 12.116567 2.794832 9.762587 31 C 11.234772 6.624045 13.387487 4.230630 10.839773 32 H 4.831031 4.224207 4.836035 5.693069 5.969553 33 H 3.243688 3.828584 6.113498 4.583716 3.882215 34 H 2.647355 4.487331 5.156666 5.919514 4.135011 35 H 6.336108 4.873696 5.751247 4.903354 6.507536 36 H 6.022391 5.793519 4.350091 6.404957 6.493073 37 H 6.910326 4.663016 5.961822 5.391754 7.550942 38 H 3.710507 5.645986 5.099919 5.567284 3.194695 39 H 4.616725 7.252120 3.371122 7.379538 4.215824 40 H 4.696479 8.505540 2.160668 9.964102 6.001005 41 H 5.604522 9.412639 2.142998 9.806290 5.337809 42 H 1.080399 6.909004 4.871776 8.183128 3.147900 43 H 7.603196 1.079780 9.804556 2.944169 8.505560 44 H 3.132249 8.544227 5.901767 8.590532 1.080246 45 H 9.154260 2.749582 11.339722 2.161279 9.635674 46 H 7.196610 4.020905 8.792442 2.144872 6.898477 47 H 10.862817 5.081888 13.177284 3.404603 10.968137 48 H 9.295002 5.885247 11.078809 3.404178 8.681460 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807302 6.140258 8.074903 7.518567 8.387755 33 H 5.724533 4.787526 6.794042 6.022818 6.923410 34 H 6.984820 6.322518 8.189315 7.630384 8.475192 35 H 6.201074 4.735774 7.148509 5.915620 7.027947 36 H 7.666711 6.401551 8.731067 7.638383 8.720938 37 H 6.497562 5.640420 7.608568 6.886891 7.780717 38 H 6.924810 5.149712 7.760972 6.221506 7.457403 39 H 8.772279 6.956589 9.650656 8.027897 9.321818 40 H 11.142443 10.192737 12.370522 11.518854 12.544987 41 H 11.187981 9.439864 12.114740 10.513995 11.810256 42 H 9.236941 8.417090 10.346137 9.618900 10.521090 43 H 2.934371 4.300249 4.263921 5.301920 5.288484 44 H 9.791079 8.146130 10.496852 8.975695 10.125518 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236403 3.322798 0.000000 34 H 9.838760 2.599352 1.779409 0.000000 35 H 8.276770 3.058763 4.259732 4.719459 0.000000 36 H 10.007160 2.497068 4.737582 4.538238 1.776550 37 H 9.099177 2.478859 4.892904 4.857138 1.774753 38 H 8.622257 4.034567 2.556317 3.475373 3.465767 39 H 10.471535 4.284516 4.507676 4.623013 3.500547 40 H 13.903440 4.514608 6.141099 4.682132 6.489100 41 H 12.955066 5.776759 6.575482 6.169365 5.545287 42 H 11.799549 4.751292 3.639657 2.544304 6.733432 43 H 6.629445 5.160916 4.660301 5.261520 5.932040 44 H 11.106900 6.907167 4.771393 5.186528 7.116386 45 H 4.584847 6.835924 5.985224 7.040309 6.638629 46 H 4.601286 5.572665 4.242030 5.788005 3.924557 47 H 2.673355 8.952501 7.710912 9.048743 8.151744 48 H 2.675252 8.047992 6.473153 8.134767 6.157020 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807085 0.000000 39 H 3.112135 4.660651 2.414698 0.000000 40 H 5.009891 6.209474 6.026407 4.947787 0.000000 41 H 4.499229 6.267755 4.753825 2.497872 4.296042 42 H 6.248811 7.041074 4.525605 5.267615 4.288045 43 H 6.833543 5.631237 6.633599 8.310235 9.343362 44 H 7.179932 8.307801 3.719954 4.594417 6.798932 45 H 7.953404 6.666572 7.480533 9.285833 11.195878 46 H 5.599717 5.074329 4.191400 5.927651 9.422309 47 H 9.703212 8.499273 8.807764 10.712411 13.282488 48 H 7.902917 7.329329 6.275574 7.992197 11.846294 41 42 43 44 45 41 H 0.000000 42 H 6.055962 0.000000 43 H 10.455580 7.578028 0.000000 44 H 5.572008 4.163240 9.349221 0.000000 45 H 11.632937 9.331759 2.300093 10.314420 0.000000 46 H 8.414617 7.799186 4.763061 7.314063 4.292613 47 H 13.168799 11.199448 4.723370 11.467312 2.457633 48 H 10.448747 9.981508 6.318047 8.883001 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520424050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098682120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 -0.000003 -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 -0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000122 -0.000001776 -0.000001126 2 9 0.000000082 -0.000001223 -0.000000450 3 9 -0.000000081 0.000000883 -0.000000291 4 8 -0.000000084 0.000000837 0.000000210 5 7 -0.000000052 -0.000000482 0.000001570 6 7 -0.000000023 -0.000000199 -0.000000705 7 7 0.000000008 0.000000265 0.000001983 8 7 0.000000009 -0.000000472 0.000002602 9 7 -0.000000035 0.000001128 0.000000371 10 6 0.000000012 0.000000086 -0.000000024 11 6 0.000000018 -0.000000214 -0.000000883 12 6 0.000000054 -0.000000646 0.000000648 13 6 -0.000000037 0.000000276 -0.000000090 14 6 -0.000000033 0.000000577 -0.000001608 15 6 0.000000053 -0.000000600 -0.000000926 16 6 0.000000025 -0.000000336 -0.000000324 17 6 -0.000000064 0.000001131 0.000000021 18 6 0.000000027 -0.000000790 -0.000000699 19 6 0.000000020 -0.000000175 -0.000000348 20 6 -0.000000078 0.000001371 -0.000000036 21 6 0.000000074 -0.000000933 0.000001868 22 6 0.000000071 -0.000001526 -0.000000862 23 6 -0.000000020 0.000000698 -0.000000188 24 6 0.000000030 -0.000000336 -0.000000471 25 6 -0.000000018 0.000000292 0.000002565 26 6 0.000000131 -0.000000842 -0.000000614 27 6 -0.000000011 0.000000597 -0.000000172 28 6 0.000000053 -0.000000402 -0.000000477 29 6 0.000000006 0.000000896 0.000000141 30 6 0.000000017 0.000000418 -0.000000038 31 6 -0.000000209 0.000000754 0.000000283 32 1 0.000000051 -0.000000705 -0.000001224 33 1 0.000000031 -0.000000729 0.000000814 34 1 0.000000078 -0.000001321 0.000000398 35 1 -0.000000064 0.000001093 -0.000001372 36 1 -0.000000049 0.000000876 -0.000001667 37 1 -0.000000023 0.000000360 -0.000002263 38 1 -0.000000043 0.000000891 0.000000869 39 1 -0.000000087 0.000001671 0.000000194 40 1 0.000000044 -0.000000695 -0.000000507 41 1 -0.000000132 0.000002040 0.000000069 42 1 0.000000093 -0.000001496 0.000001612 43 1 0.000000142 -0.000002147 -0.000000926 44 1 -0.000000056 0.000000772 0.000003098 45 1 0.000000095 -0.000001502 -0.000000930 46 1 -0.000000056 0.000000899 0.000000006 47 1 0.000000024 -0.000000839 -0.000000526 48 1 -0.000000116 0.000001573 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000862 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 0.000000036 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 17 106 DE= 2.55D-11 DEPred=-1.79D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00150 0.00313 0.00356 0.00456 0.00610 Eigenvalues --- 0.00876 0.01089 0.01259 0.01505 0.01586 Eigenvalues --- 0.01807 0.01874 0.02009 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02183 0.02205 0.02210 Eigenvalues --- 0.02215 0.02226 0.02240 0.02262 0.02276 Eigenvalues --- 0.02280 0.02288 0.02323 0.02370 0.02517 Eigenvalues --- 0.02533 0.02790 0.02953 0.03275 0.03877 Eigenvalues --- 0.04911 0.05109 0.05264 0.05557 0.05633 Eigenvalues --- 0.05697 0.05865 0.06396 0.06412 0.06912 Eigenvalues --- 0.08138 0.08205 0.08346 0.09397 0.12509 Eigenvalues --- 0.14523 0.15020 0.15546 0.15961 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16016 Eigenvalues --- 0.16027 0.16088 0.16122 0.16371 0.17114 Eigenvalues --- 0.17836 0.19498 0.20689 0.21962 0.22335 Eigenvalues --- 0.22788 0.23169 0.23386 0.24000 0.24218 Eigenvalues --- 0.24417 0.24737 0.24780 0.24977 0.25152 Eigenvalues --- 0.25279 0.25735 0.25939 0.26934 0.27453 Eigenvalues --- 0.28873 0.29760 0.29880 0.31473 0.31594 Eigenvalues --- 0.32424 0.32781 0.33165 0.34231 0.34518 Eigenvalues --- 0.34573 0.34712 0.34891 0.34929 0.35128 Eigenvalues --- 0.35479 0.35506 0.35506 0.35617 0.35661 Eigenvalues --- 0.35738 0.35812 0.35983 0.36086 0.36316 Eigenvalues --- 0.36871 0.40235 0.40896 0.42195 0.42550 Eigenvalues --- 0.43219 0.43622 0.45027 0.45966 0.46593 Eigenvalues --- 0.46808 0.47204 0.47374 0.47751 0.47926 Eigenvalues --- 0.48124 0.48938 0.50387 0.50618 0.52261 Eigenvalues --- 0.52862 0.53578 0.54882 0.56512 0.61228 Eigenvalues --- 0.63496 0.65273 1.27924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.28613189D-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: 0.43209 0.56791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 -0.00000 0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.906343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717579 2.594866 2 9 0 -3.548885 -0.960055 1.777144 3 9 0 -6.994214 -0.946779 -1.385135 4 8 0 -0.814731 0.224336 -1.276502 5 7 0 -2.100906 2.015149 0.698661 6 7 0 1.550646 -1.061464 0.252429 7 7 0 -1.835331 2.723431 -0.423113 8 7 0 -3.641127 3.568931 0.632069 9 7 0 8.615218 1.015992 -1.665447 10 6 0 -1.510279 -0.227862 -0.142808 11 6 0 -0.881164 -1.590427 0.278634 12 6 0 -1.349933 0.812079 0.993767 13 6 0 -2.997593 -0.431977 -0.467434 14 6 0 -0.814169 -2.562912 -0.903295 15 6 0 0.483998 -1.421562 0.894138 16 6 0 -3.942757 -0.784149 0.493861 17 6 0 -3.470351 -0.264280 -1.768849 18 6 0 2.651111 -0.991318 1.079925 19 6 0 -5.287146 -0.962664 0.219546 20 6 0 -4.810679 -0.434003 -2.097304 21 6 0 -3.184574 2.525707 1.303069 22 6 0 2.406354 -1.310027 2.386946 23 6 0 -5.698075 -0.780116 -1.091671 24 6 0 3.944757 -0.575511 0.504433 25 6 0 -2.785587 3.642715 -0.415851 26 6 0 5.143235 -0.716518 1.213994 27 6 0 3.977284 -0.024097 -0.781773 28 6 0 6.345938 -0.307020 0.661196 29 6 0 5.175270 0.386811 -1.344829 30 6 0 6.365646 0.248578 -0.623068 31 6 0 7.609876 0.672940 -1.200412 32 1 0 -1.538167 -2.008875 1.046687 33 1 0 -0.293306 1.071691 1.084137 34 1 0 -1.708876 0.423948 1.946046 35 1 0 -0.148188 -2.172043 -1.673122 36 1 0 -1.807145 -2.710097 -1.334759 37 1 0 -0.434970 -3.531400 -0.568744 38 1 0 -0.996057 1.174852 -1.371521 39 1 0 -2.754128 -0.000352 -2.537218 40 1 0 -5.985245 -1.232243 1.001557 41 1 0 -5.166315 -0.301473 -3.111714 42 1 0 -3.592560 2.113090 2.214418 43 1 0 3.089858 -1.315469 3.222839 44 1 0 -2.856096 4.391351 -1.191417 45 1 0 5.145767 -1.161677 2.202995 46 1 0 3.049086 0.078113 -1.331602 47 1 0 7.270708 -0.420643 1.215342 48 1 0 5.193855 0.815696 -2.340339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605621 4.266513 6.290415 0.000000 5 N 5.066097 3.480174 6.087668 2.960157 0.000000 6 N 2.560480 5.323556 8.701115 3.096114 4.795675 7 N 5.960092 4.620115 6.403905 2.831144 1.352985 8 N 7.148100 4.672410 5.975278 4.776763 2.188824 9 N 9.352006 12.795373 15.734847 9.471110 11.019193 10 C 3.850969 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657718 2.930789 6.372650 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418723 2.855214 14 C 3.924689 4.151214 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017840 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239154 9.955442 4.363786 5.636123 19 C 6.532828 2.334025 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353286 4.132157 4.599852 21 C 5.930199 3.536666 5.813601 4.191259 1.341758 22 C 1.716892 5.996599 10.135642 5.113757 5.849999 23 C 7.487790 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610673 11.107178 5.144338 6.580220 25 C 7.092847 5.155322 6.302025 4.038602 2.088036 26 C 4.711249 8.713747 12.414756 6.525729 7.759198 27 C 4.967389 8.004204 11.026747 4.823886 6.579863 28 C 6.084897 9.978943 13.511344 7.437217 8.760310 29 C 6.286413 9.363313 12.242403 5.992594 7.731110 30 C 6.763061 10.272279 13.434861 7.210088 8.749299 31 C 8.194840 11.664067 14.694797 8.436886 9.985353 32 H 2.779298 2.382556 6.067146 3.302696 4.078060 33 H 3.339767 3.899621 7.421166 2.561740 2.075120 34 H 3.325776 2.308598 6.396128 3.350247 2.059509 35 H 4.385406 4.993795 6.960768 2.518774 5.193366 36 H 4.793114 3.972436 5.478825 3.098254 5.152577 37 H 3.834865 4.670274 7.097214 3.840663 5.928395 38 H 5.210806 4.581359 6.362342 0.972311 2.492477 39 H 6.448015 4.490700 4.494592 2.324037 3.867798 40 H 6.939635 2.571278 2.606877 5.834842 5.072020 41 H 8.342151 5.191410 2.595902 4.751922 5.411324 42 H 5.804311 3.104406 5.821583 4.844610 2.128883 43 H 2.454332 6.803621 11.093146 6.153120 6.663972 44 H 8.041769 6.158722 6.757010 4.640951 3.128744 45 H 4.446546 8.707409 12.660964 7.039564 8.054161 46 H 4.890844 7.367178 10.095601 3.866976 5.864853 47 H 6.788564 10.847588 14.509559 8.485258 9.696762 48 H 7.106886 9.825602 12.351832 6.130625 7.992981 6 7 8 9 10 6 N 0.000000 7 N 5.123146 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609352 10.661741 12.728474 0.000000 10 C 3.196931 2.982342 4.422282 10.314615 0.000000 11 C 2.488813 4.473506 5.861850 10.037636 1.558840 12 C 3.531728 2.428256 3.602863 10.315873 1.548867 13 C 4.647680 3.362947 4.198845 11.763894 1.535951 14 C 3.030247 5.405439 6.924488 10.114482 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505695 4.193472 4.365706 12.868794 2.575219 17 C 5.470967 3.662064 4.526265 12.153631 2.547002 18 C 1.378657 6.015535 7.783874 6.865634 4.403988 19 C 6.838585 5.090711 4.838895 14.168415 3.864707 20 C 6.810389 4.650268 4.984055 13.510873 3.841248 21 C 6.032740 2.199831 1.321740 12.260767 3.532133 22 C 2.313047 6.492851 7.965917 7.770601 4.786518 23 C 7.377650 5.257623 5.110432 14.436951 4.329314 24 C 2.455896 6.719583 8.645133 5.390219 5.504290 25 C 6.432636 1.322165 1.354816 11.766032 4.084401 26 C 3.735009 7.950708 9.791257 4.831918 6.808006 27 C 2.834480 6.439258 8.541017 4.834573 5.528394 28 C 4.871457 8.791617 10.712856 3.509025 7.897647 29 C 4.217420 7.447005 9.579293 3.511681 6.820502 30 C 5.066254 8.568600 10.617702 2.595390 7.904925 31 C 6.467857 9.696424 11.761369 1.159592 9.225356 32 H 3.327041 4.964206 5.975472 10.936028 2.141888 33 H 2.939770 2.716227 4.201009 9.323363 2.162234 34 H 3.962231 3.304016 3.918040 10.953552 2.197181 35 H 2.797708 5.326786 7.104457 9.325283 2.824358 36 H 4.063486 5.509548 6.830673 11.073334 2.769543 37 H 3.273772 6.411328 7.882644 10.187612 3.500153 38 H 3.758194 2.000489 4.091745 9.617080 1.934365 39 H 5.238241 3.568280 4.854990 11.447924 2.707789 40 H 7.574959 5.907522 5.355621 15.011361 4.726909 41 H 7.550669 5.241572 5.596618 13.919700 4.710246 42 H 6.354507 3.227528 2.150735 12.856392 3.920773 43 H 3.355149 7.339154 8.710661 7.736966 5.802735 44 H 7.158021 2.101002 2.148895 11.966988 4.924219 45 H 4.091411 8.409889 10.102274 5.634196 7.118830 46 H 2.460307 5.628552 7.797484 5.654458 4.721723 47 H 5.835834 9.771883 11.632929 3.488634 8.887490 48 H 4.849654 7.531578 9.719691 3.493039 7.131870 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389536 5.883455 4.290832 2.217207 19 C 4.450871 4.387570 2.448597 4.881505 5.828530 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452178 6.031659 5.404311 22 C 3.915530 4.533649 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495326 7.011516 5.345918 3.583926 25 C 5.612033 3.472841 4.080529 6.529464 6.168724 26 C 6.158896 6.674305 8.317526 6.586558 4.723122 27 C 5.213671 5.677233 6.993860 5.423870 4.118814 28 C 7.350135 7.783920 9.412278 7.668364 5.971499 29 C 6.574610 6.944650 8.260504 6.690979 5.503746 30 C 7.530688 7.903281 9.389228 7.715746 6.299608 31 C 8.911126 9.225614 10.690018 9.029039 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771366 3.750352 39 H 3.737025 3.885828 2.128282 3.605532 4.927424 40 H 5.167451 5.066105 3.424094 5.669142 6.472904 41 H 5.614123 5.714870 3.422368 5.378884 7.016230 42 H 4.981462 2.865658 3.744820 6.269337 5.554748 43 H 4.951056 5.404348 7.173265 5.815713 3.496371 44 H 6.468623 4.455866 4.879412 7.253569 7.021092 45 H 6.341205 6.895800 8.601044 6.865372 4.848993 46 H 4.563305 5.029654 6.129380 4.699276 3.712496 47 H 8.288476 8.711151 10.405280 8.628046 6.867637 48 H 7.039482 7.344211 8.494955 7.041053 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159612 6.817220 4.214684 4.792351 22 C 6.646167 7.273230 1.367401 8.000514 8.541749 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890281 7.761991 1.475672 9.244409 9.134918 25 C 4.665163 4.190957 7.298582 5.279304 4.852619 26 C 9.114737 9.126650 2.510811 10.480571 10.494041 27 C 8.058038 7.516599 2.481969 9.365533 8.895332 28 C 10.301111 10.112688 3.780918 11.659912 11.493282 29 C 9.374986 8.680465 3.761655 10.664450 10.047842 30 C 10.420040 9.915778 4.270280 11.745836 11.293782 31 C 11.766776 11.134313 5.706053 13.077640 12.501996 32 H 2.754564 3.834605 4.311216 3.979141 4.803565 33 H 4.136552 4.474144 3.595221 5.461187 5.726722 34 H 2.925502 4.168560 4.665044 4.208029 5.167779 35 H 4.584848 3.832165 4.099934 5.608358 4.993950 36 H 3.407928 2.989433 5.353593 4.192827 3.844905 37 H 4.580511 4.618210 4.323659 5.546477 5.574692 38 H 4.000048 2.889827 4.899359 5.051130 4.203155 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387764 4.640392 7.064549 4.038737 5.153876 43 H 7.562229 8.310132 2.211255 8.906090 9.565531 44 H 5.550387 4.731346 8.028790 6.047007 5.284417 45 H 9.255535 9.529866 2.741097 10.621645 10.869815 46 H 7.277478 6.543048 2.667870 8.542953 7.913562 47 H 11.242530 11.148999 4.656681 12.608929 12.527318 48 H 9.698963 8.749937 4.629152 10.934667 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793842 8.835347 0.000000 24 C 7.815545 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338610 7.996117 0.000000 26 C 8.937134 3.036213 11.083958 1.399896 9.193776 27 C 7.882910 3.763273 9.709797 1.399801 7.701677 28 C 9.963283 4.416396 12.180090 2.421225 10.007256 29 C 9.026253 4.946949 10.938713 2.420743 8.650962 30 C 10.005100 5.212046 12.116565 2.794831 9.762590 31 C 11.234782 6.624043 13.387485 4.230629 10.839776 32 H 4.831027 4.224208 4.836037 5.693069 5.969552 33 H 3.243690 3.828584 6.113498 4.583723 3.882215 34 H 2.647356 4.487336 5.156665 5.919522 4.135011 35 H 6.336104 4.873696 5.751243 4.903352 6.507536 36 H 6.022383 5.793519 4.350087 6.404956 6.493071 37 H 6.910322 4.663017 5.961819 5.391753 7.550940 38 H 3.710505 5.645981 5.099920 5.567282 3.194694 39 H 4.616716 7.252118 3.371122 7.379533 4.215819 40 H 4.696472 8.505544 2.160668 9.964104 6.001006 41 H 5.604511 9.412638 2.142998 9.806287 5.337806 42 H 1.080399 6.909013 4.871760 8.183140 3.147900 43 H 7.603201 1.079780 9.804558 2.944167 8.505558 44 H 3.132249 8.544225 5.901767 8.590532 1.080246 45 H 9.154302 2.749587 11.339723 2.161278 9.635710 46 H 7.196578 4.020901 8.792437 2.144873 6.898435 47 H 10.862854 5.081890 13.177286 3.404603 10.968169 48 H 9.294979 5.885243 11.078805 3.404178 8.681427 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074901 7.518570 8.387755 33 H 5.724555 4.787516 6.794062 6.022811 6.923417 34 H 6.984840 6.322512 8.189333 7.630380 8.475199 35 H 6.201060 4.735788 7.148498 5.915633 7.027948 36 H 7.666699 6.401563 8.731058 7.638394 8.720938 37 H 6.497545 5.640438 7.608554 6.886907 7.780717 38 H 6.924816 5.149699 7.760978 6.221495 7.457401 39 H 8.772276 6.956583 9.650652 8.027891 9.321813 40 H 11.142449 10.192735 12.370527 11.518852 12.544988 41 H 11.187977 9.439860 12.114736 10.513991 11.810251 42 H 9.236972 8.417082 10.346167 9.618894 10.521103 43 H 2.934375 4.300242 4.263922 5.301913 5.288480 44 H 9.791100 8.146107 10.496871 8.975674 10.125518 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236410 3.322796 0.000000 34 H 9.838767 2.599350 1.779409 0.000000 35 H 8.276771 3.058763 4.259736 4.719460 0.000000 36 H 10.007161 2.497068 4.737583 4.538235 1.776550 37 H 9.099178 2.478859 4.892906 4.857137 1.774753 38 H 8.622255 4.034567 2.556318 3.475373 3.465769 39 H 10.471530 4.284519 4.507675 4.623012 3.500546 40 H 13.903442 4.514609 6.141099 4.682131 6.489096 41 H 12.955061 5.776762 6.575482 6.169364 5.545284 42 H 11.799562 4.751286 3.639660 2.544305 6.733427 43 H 6.629440 5.160917 4.660298 5.261523 5.932040 44 H 11.106900 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835917 5.985256 7.040338 6.638605 46 H 4.601286 5.572672 4.242002 5.787986 3.924589 47 H 2.673355 8.952497 7.710939 9.048768 8.151726 48 H 2.675252 8.047997 6.473137 8.134756 6.157043 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112137 4.660652 2.414698 0.000000 40 H 5.009885 6.209469 6.026408 4.947787 0.000000 41 H 4.499229 6.267754 4.753825 2.497872 4.296042 42 H 6.248800 7.041067 4.525602 5.267604 4.288032 43 H 6.833544 5.631240 6.633593 8.310232 9.343367 44 H 7.179931 8.307801 3.719953 4.594414 6.798935 45 H 7.953382 6.666539 7.480544 9.285829 11.195885 46 H 5.599741 5.074365 4.191374 5.927644 9.422303 47 H 9.703197 8.499250 8.807773 10.712408 13.282495 48 H 7.902936 7.329356 6.275557 7.992191 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455579 7.578037 0.000000 44 H 5.572006 4.163240 9.349216 0.000000 45 H 11.632932 9.331805 2.300107 10.314454 0.000000 46 H 8.414612 7.799158 4.763052 7.314018 4.292613 47 H 13.168795 11.199489 4.723374 11.467342 2.457634 48 H 10.448742 9.981489 6.318039 8.882964 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521949787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100207617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1625 980. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000110 -0.000001755 -0.000001114 2 9 0.000000070 -0.000001218 -0.000000379 3 9 -0.000000035 0.000000889 -0.000000273 4 8 -0.000000057 0.000000823 0.000000270 5 7 0.000000029 -0.000000383 0.000001398 6 7 -0.000000010 -0.000000114 -0.000000691 7 7 -0.000000092 0.000000243 0.000001825 8 7 -0.000000034 -0.000000447 0.000002646 9 7 -0.000000116 0.000001102 0.000000413 10 6 0.000000049 0.000000073 -0.000000078 11 6 0.000000030 -0.000000178 -0.000000970 12 6 0.000000075 -0.000000709 0.000000668 13 6 0.000000014 0.000000304 -0.000000123 14 6 -0.000000024 0.000000566 -0.000001602 15 6 0.000000027 -0.000000652 -0.000000903 16 6 0.000000042 -0.000000378 -0.000000262 17 6 -0.000000140 0.000001152 -0.000000049 18 6 0.000000153 -0.000000700 -0.000000670 19 6 -0.000000061 -0.000000182 -0.000000365 20 6 -0.000000040 0.000001373 -0.000000004 21 6 -0.000000024 -0.000000847 0.000001963 22 6 0.000000101 -0.000001624 -0.000000943 23 6 -0.000000054 0.000000712 -0.000000291 24 6 0.000000043 -0.000000353 -0.000000464 25 6 0.000000159 0.000000170 0.000002651 26 6 -0.000000074 -0.000000793 -0.000000621 27 6 -0.000000067 0.000000446 -0.000000055 28 6 -0.000000013 -0.000000509 -0.000000188 29 6 -0.000000202 0.000000888 0.000000013 30 6 -0.000000099 0.000000406 -0.000000030 31 6 0.000000244 0.000000906 0.000000068 32 1 0.000000038 -0.000000707 -0.000001209 33 1 0.000000036 -0.000000721 0.000000795 34 1 0.000000072 -0.000001339 0.000000446 35 1 -0.000000064 0.000001104 -0.000001368 36 1 -0.000000051 0.000000871 -0.000001665 37 1 -0.000000016 0.000000368 -0.000002265 38 1 -0.000000053 0.000000903 0.000000915 39 1 -0.000000127 0.000001649 0.000000201 40 1 0.000000041 -0.000000700 -0.000000494 41 1 -0.000000121 0.000002037 0.000000102 42 1 0.000000082 -0.000001501 0.000001629 43 1 0.000000127 -0.000002162 -0.000000947 44 1 -0.000000072 0.000000770 0.000003105 45 1 0.000000104 -0.000001415 -0.000000929 46 1 -0.000000033 0.000000855 -0.000000023 47 1 0.000000103 -0.000000767 -0.000000486 48 1 -0.000000073 0.000001542 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000860 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 0.000000053 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 17 107 DE= -5.87D-11 DEPred=-1.91D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00304 0.00331 0.00501 0.00608 Eigenvalues --- 0.00906 0.01090 0.01267 0.01510 0.01593 Eigenvalues --- 0.01807 0.01874 0.02010 0.02100 0.02109 Eigenvalues --- 0.02153 0.02165 0.02182 0.02204 0.02210 Eigenvalues --- 0.02215 0.02225 0.02240 0.02262 0.02275 Eigenvalues --- 0.02280 0.02288 0.02321 0.02370 0.02514 Eigenvalues --- 0.02533 0.02789 0.02950 0.03281 0.03878 Eigenvalues --- 0.04924 0.05122 0.05259 0.05559 0.05633 Eigenvalues --- 0.05698 0.05860 0.06279 0.06386 0.06909 Eigenvalues --- 0.08121 0.08200 0.08349 0.09379 0.12490 Eigenvalues --- 0.14471 0.14888 0.15567 0.15970 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16018 Eigenvalues --- 0.16027 0.16094 0.16124 0.16360 0.17117 Eigenvalues --- 0.17882 0.19496 0.20718 0.21943 0.22282 Eigenvalues --- 0.22798 0.23044 0.23366 0.24072 0.24155 Eigenvalues --- 0.24452 0.24734 0.24787 0.24980 0.25156 Eigenvalues --- 0.25303 0.25744 0.25935 0.26936 0.27459 Eigenvalues --- 0.28767 0.29681 0.29864 0.31421 0.31609 Eigenvalues --- 0.32335 0.32855 0.33150 0.34242 0.34517 Eigenvalues --- 0.34574 0.34709 0.34885 0.34914 0.35149 Eigenvalues --- 0.35477 0.35498 0.35508 0.35616 0.35659 Eigenvalues --- 0.35738 0.35804 0.35986 0.36083 0.36307 Eigenvalues --- 0.36873 0.40403 0.40917 0.42296 0.42551 Eigenvalues --- 0.43245 0.43617 0.45013 0.45945 0.46511 Eigenvalues --- 0.46797 0.47143 0.47407 0.47750 0.47916 Eigenvalues --- 0.48155 0.48914 0.50417 0.50622 0.52252 Eigenvalues --- 0.52846 0.53558 0.54819 0.56504 0.61243 Eigenvalues --- 0.63474 0.65241 1.27978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.59536874D-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: 0.44950 0.55050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 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0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 -0.00000 0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.494457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717589 2.594862 2 9 0 -3.548884 -0.960056 1.777143 3 9 0 -6.994216 -0.946775 -1.385134 4 8 0 -0.814732 0.224335 -1.276504 5 7 0 -2.100902 2.015148 0.698662 6 7 0 1.550645 -1.061465 0.252427 7 7 0 -1.835331 2.723429 -0.423113 8 7 0 -3.641116 3.568936 0.632079 9 7 0 8.615215 1.015998 -1.665445 10 6 0 -1.510279 -0.227864 -0.142810 11 6 0 -0.881165 -1.590430 0.278630 12 6 0 -1.349931 0.812076 0.993766 13 6 0 -2.997593 -0.431976 -0.467435 14 6 0 -0.814170 -2.562913 -0.903301 15 6 0 0.483997 -1.421566 0.894135 16 6 0 -3.942758 -0.784149 0.493861 17 6 0 -3.470352 -0.264279 -1.768850 18 6 0 2.651110 -0.991321 1.079925 19 6 0 -5.287147 -0.962662 0.219547 20 6 0 -4.810680 -0.434001 -2.097304 21 6 0 -3.184565 2.525710 1.303077 22 6 0 2.406352 -1.310035 2.386944 23 6 0 -5.698076 -0.780113 -1.091670 24 6 0 3.944756 -0.575512 0.504434 25 6 0 -2.785582 3.642717 -0.415845 26 6 0 5.143231 -0.716498 1.214002 27 6 0 3.977284 -0.024115 -0.781780 28 6 0 6.345933 -0.306999 0.661205 29 6 0 5.175271 0.386795 -1.344835 30 6 0 6.365644 0.248581 -0.623067 31 6 0 7.609874 0.672945 -1.200410 32 1 0 -1.538168 -2.008878 1.046682 33 1 0 -0.293303 1.071687 1.084135 34 1 0 -1.708874 0.423945 1.946045 35 1 0 -0.148188 -2.172043 -1.673127 36 1 0 -1.807146 -2.710097 -1.334766 37 1 0 -0.434972 -3.531401 -0.568750 38 1 0 -0.996058 1.174851 -1.371522 39 1 0 -2.754129 -0.000353 -2.537219 40 1 0 -5.985245 -1.232240 1.001558 41 1 0 -5.166317 -0.301471 -3.111713 42 1 0 -3.592548 2.113094 2.214428 43 1 0 3.089856 -1.315482 3.222837 44 1 0 -2.856093 4.391354 -1.191410 45 1 0 5.145761 -1.161641 2.203010 46 1 0 3.049089 0.078080 -1.331616 47 1 0 7.270702 -0.420606 1.215358 48 1 0 5.193857 0.815665 -2.340352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605623 4.266513 6.290416 0.000000 5 N 5.066098 3.480174 6.087669 2.960157 0.000000 6 N 2.560480 5.323555 8.701116 3.096114 4.795672 7 N 5.960095 4.620113 6.403903 2.831143 1.352985 8 N 7.148100 4.672413 5.975288 4.776766 2.188824 9 N 9.352007 12.795371 15.734847 9.471109 11.019187 10 C 3.850970 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829410 12 C 3.657720 2.930789 6.372650 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418723 2.855215 14 C 3.924688 4.151216 6.406016 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304755 16 C 5.227044 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239152 9.955441 4.363787 5.636119 19 C 6.532827 2.334025 2.342933 4.863088 4.387375 20 C 7.389341 4.108552 2.353285 4.132157 4.599853 21 C 5.930199 3.536669 5.813611 4.191262 1.341758 22 C 1.716892 5.996598 10.135641 5.113759 5.849998 23 C 7.487789 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610670 11.107178 5.144338 6.580215 25 C 7.092849 5.155322 6.302029 4.038604 2.088036 26 C 4.711249 8.713743 12.414756 6.525727 7.759184 27 C 4.967390 8.004205 11.026748 4.823888 6.579867 28 C 6.084897 9.978938 13.511343 7.437214 8.760297 29 C 6.286414 9.363313 12.242403 5.992595 7.731113 30 C 6.763061 10.272277 13.434861 7.210087 8.749293 31 C 8.194841 11.664064 14.694797 8.436884 9.985347 32 H 2.779297 2.382558 6.067145 3.302696 4.078060 33 H 3.339769 3.899621 7.421166 2.561740 2.075120 34 H 3.325776 2.308598 6.396129 3.350247 2.059509 35 H 4.385405 4.993797 6.960770 2.518773 5.193366 36 H 4.793114 3.972439 5.478826 3.098253 5.152578 37 H 3.834863 4.670276 7.097215 3.840663 5.928395 38 H 5.210809 4.581358 6.362341 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324037 3.867800 40 H 6.939634 2.571278 2.606877 5.834842 5.072020 41 H 8.342151 5.191410 2.595902 4.751922 5.411326 42 H 5.804309 3.104412 5.821597 4.844614 2.128884 43 H 2.454332 6.803619 11.093144 6.153122 6.663972 44 H 8.041771 6.158722 6.757012 4.640952 3.128744 45 H 4.446546 8.707403 12.660964 7.039562 8.054141 46 H 4.890845 7.367181 10.095602 3.866981 5.864868 47 H 6.788564 10.847583 14.509558 8.485255 9.696743 48 H 7.106888 9.825603 12.351832 6.130626 7.992989 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661736 12.728463 0.000000 10 C 3.196930 2.982341 4.422285 10.314613 0.000000 11 C 2.488813 4.473506 5.861853 10.037636 1.558840 12 C 3.531725 2.428256 3.602863 10.315868 1.548867 13 C 4.647680 3.362945 4.198851 11.763893 1.535951 14 C 3.030248 5.405438 6.924492 10.114483 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193469 4.365712 12.868792 2.575219 17 C 5.470967 3.662062 4.526275 12.153631 2.547002 18 C 1.378657 6.015533 7.783869 6.865634 4.403988 19 C 6.838585 5.090708 4.838903 14.168414 3.864707 20 C 6.810390 4.650267 4.984066 13.510872 3.841248 21 C 6.032736 2.199831 1.321740 12.260757 3.532137 22 C 2.313046 6.492852 7.965914 7.770603 4.786518 23 C 7.377650 5.257620 5.110442 14.436951 4.329314 24 C 2.455896 6.719580 8.645125 5.390219 5.504288 25 C 6.432634 1.322165 1.354816 11.766024 4.084402 26 C 3.735010 7.950696 9.791238 4.831918 6.808003 27 C 2.834477 6.439265 8.541021 4.834573 5.528395 28 C 4.871458 8.791605 10.712837 3.509026 7.897644 29 C 4.217418 7.447011 9.579295 3.511681 6.820502 30 C 5.066253 8.568596 10.617692 2.595391 7.904923 31 C 6.467857 9.696420 11.761358 1.159592 9.225354 32 H 3.327041 4.964205 5.975475 10.936028 2.141887 33 H 2.939765 2.716229 4.201007 9.323357 2.162234 34 H 3.962227 3.304016 3.918040 10.953547 2.197181 35 H 2.797710 5.326785 7.104461 9.325283 2.824358 36 H 4.063487 5.509546 6.830679 11.073335 2.769543 37 H 3.273774 6.411327 7.882648 10.187614 3.500153 38 H 3.758194 2.000488 4.091747 9.617078 1.934365 39 H 5.238241 3.568280 4.855000 11.447924 2.707789 40 H 7.574959 5.907520 5.355628 15.011359 4.726909 41 H 7.550670 5.241570 5.596630 13.919700 4.710246 42 H 6.354503 3.227528 2.150735 12.856380 3.920777 43 H 3.355149 7.339156 8.710657 7.736969 5.802735 44 H 7.158019 2.101002 2.148895 11.966981 4.924220 45 H 4.091414 8.409872 10.102247 5.634196 7.118826 46 H 2.460303 5.628571 7.797501 5.654458 4.721727 47 H 5.835836 9.771866 11.632903 3.488634 8.887485 48 H 4.849651 7.531590 9.719702 3.493040 7.131871 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671236 4.389532 5.883454 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826774 2.529446 3.452185 6.031663 5.404311 22 C 3.915530 4.533648 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495321 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168724 26 C 6.158898 6.674294 8.317524 6.586565 4.723124 27 C 5.213669 5.677236 6.993860 5.423864 4.118813 28 C 7.350136 7.783910 9.412276 7.668370 5.971500 29 C 6.574608 6.944651 8.260504 6.690973 5.503745 30 C 7.530687 7.903276 9.389227 7.715747 6.299608 31 C 8.911126 9.225609 10.690017 9.029040 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175107 2.618512 34 H 2.742823 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178692 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771366 3.750354 39 H 3.737024 3.885829 2.128282 3.605530 4.927424 40 H 5.167452 5.066105 3.424095 5.669144 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981466 2.865658 3.744829 6.269343 5.554747 43 H 4.951056 5.404347 7.173265 5.815713 3.496371 44 H 6.468624 4.455867 4.879414 7.253570 7.021092 45 H 6.341210 6.895785 8.601041 6.865385 4.848996 46 H 4.563301 5.029665 6.129383 4.699262 3.712493 47 H 8.288478 8.711137 10.405277 8.628055 6.867639 48 H 7.039478 7.344217 8.494956 7.041043 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159621 6.817214 4.214692 4.792361 22 C 6.646166 7.273231 1.367401 8.000513 8.541749 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665165 4.190961 7.298579 5.279306 4.852624 26 C 9.114734 9.126649 2.510811 10.480569 10.494041 27 C 8.058038 7.516600 2.481969 9.365533 8.895332 28 C 10.301108 10.112687 3.780918 11.659910 11.493282 29 C 9.374986 8.680465 3.761655 10.664450 10.047842 30 C 10.420038 9.915778 4.270281 11.745835 11.293782 31 C 11.766774 11.134313 5.706053 13.077638 12.501996 32 H 2.754564 3.834603 4.311216 3.979141 4.803564 33 H 4.136552 4.474145 3.595217 5.461187 5.726722 34 H 2.925502 4.168561 4.665040 4.208029 5.167779 35 H 4.584850 3.832166 4.099935 5.608361 4.993951 36 H 3.407930 2.989433 5.353594 4.192830 3.844905 37 H 4.580513 4.618209 4.323661 5.546479 5.574692 38 H 4.000047 2.889827 4.899360 5.051129 4.203154 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387774 4.640403 7.064542 4.038749 5.153889 43 H 7.562227 8.310132 2.211256 8.906089 9.565531 44 H 5.550388 4.731350 8.028788 6.047008 5.284421 45 H 9.255532 9.529866 2.741098 10.621643 10.869816 46 H 7.277481 6.543050 2.667870 8.542955 7.913563 47 H 11.242526 11.148998 4.656682 12.608926 12.527318 48 H 9.698964 8.749938 4.629152 10.934668 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793852 8.835346 0.000000 24 C 7.815537 2.539696 9.776176 0.000000 25 C 2.088440 7.703347 5.338613 7.996112 0.000000 26 C 8.937116 3.036212 11.083958 1.399896 9.193761 27 C 7.882913 3.763274 9.709798 1.399801 7.701683 28 C 9.963264 4.416396 12.180089 2.421225 10.007240 29 C 9.026253 4.946950 10.938713 2.420743 8.650967 30 C 10.005090 5.212048 12.116565 2.794832 9.762583 31 C 11.234772 6.624044 13.387484 4.230630 10.839769 32 H 4.831030 4.224207 4.836036 5.693069 5.969553 33 H 3.243688 3.828583 6.113498 4.583717 3.882215 34 H 2.647355 4.487333 5.156666 5.919517 4.135011 35 H 6.336108 4.873696 5.751245 4.903354 6.507538 36 H 6.022389 5.793519 4.350089 6.404958 6.493073 37 H 6.910325 4.663017 5.961820 5.391755 7.550942 38 H 3.710507 5.645983 5.099919 5.567281 3.194695 39 H 4.616724 7.252119 3.371122 7.379534 4.215825 40 H 4.696479 8.505542 2.160668 9.964103 6.001007 41 H 5.604522 9.412638 2.142998 9.806287 5.337811 42 H 1.080399 6.909007 4.871773 8.183131 3.147900 43 H 7.603196 1.079780 9.804557 2.944168 8.505558 44 H 3.132249 8.544225 5.901770 8.590528 1.080246 45 H 9.154277 2.749585 11.339722 2.161278 9.635687 46 H 7.196592 4.020903 8.792438 2.144873 6.898453 47 H 10.862830 5.081889 13.177284 3.404603 10.968147 48 H 9.294987 5.885245 11.078805 3.404178 8.681440 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807301 6.140259 8.074902 7.518568 8.387755 33 H 5.724542 4.787519 6.794049 6.022813 6.923411 34 H 6.984829 6.322514 8.189323 7.630381 8.475194 35 H 6.201068 4.735781 7.148504 5.915627 7.027948 36 H 7.666707 6.401557 8.731064 7.638388 8.720939 37 H 6.497556 5.640430 7.608564 6.886900 7.780720 38 H 6.924811 5.149704 7.760973 6.221498 7.457400 39 H 8.772276 6.956584 9.650652 8.027892 9.321814 40 H 11.142446 10.192735 12.370524 11.518852 12.544987 41 H 11.187978 9.439860 12.114737 10.513991 11.810251 42 H 9.236952 8.417083 10.346147 9.618893 10.521091 43 H 2.934373 4.300246 4.263922 5.301917 5.288483 44 H 9.791085 8.146115 10.496856 8.975680 10.125512 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236404 3.322796 0.000000 34 H 9.838762 2.599350 1.779409 0.000000 35 H 8.276772 3.058763 4.259735 4.719459 0.000000 36 H 10.007162 2.497068 4.737582 4.538236 1.776550 37 H 9.099180 2.478859 4.892905 4.857137 1.774753 38 H 8.622253 4.034567 2.556318 3.475373 3.465769 39 H 10.471530 4.284517 4.507676 4.623012 3.500546 40 H 13.903440 4.514609 6.141099 4.682131 6.489098 41 H 12.955061 5.776760 6.575483 6.169364 5.545285 42 H 11.799551 4.751291 3.639657 2.544304 6.733431 43 H 6.629443 5.160917 4.660299 5.261522 5.932039 44 H 11.106894 6.907167 4.771393 5.186528 7.116388 45 H 4.584848 6.835922 5.985237 7.040322 6.638619 46 H 4.601286 5.572668 4.242015 5.787995 3.924572 47 H 2.673355 8.952500 7.710922 9.048753 8.151736 48 H 2.675252 8.047994 6.473144 8.134761 6.157032 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112135 4.660651 2.414699 0.000000 40 H 5.009888 6.209472 6.026407 4.947787 0.000000 41 H 4.499228 6.267754 4.753825 2.497872 4.296042 42 H 6.248808 7.041072 4.525605 5.267614 4.288043 43 H 6.833544 5.631239 6.633596 8.310233 9.343365 44 H 7.179933 8.307802 3.719954 4.594419 6.798935 45 H 7.953395 6.666559 7.480537 9.285830 11.195882 46 H 5.599728 5.074348 4.191386 5.927645 9.422305 47 H 9.703206 8.499265 8.807766 10.712408 13.282491 48 H 7.902926 7.329344 6.275563 7.992192 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055960 0.000000 43 H 10.455580 7.578031 0.000000 44 H 5.572011 4.163240 9.349217 0.000000 45 H 11.632934 9.331778 2.300100 10.314432 0.000000 46 H 8.414613 7.799170 4.763057 7.314038 4.292613 47 H 13.168795 11.199463 4.723372 11.467321 2.457633 48 H 10.448742 9.981495 6.318044 8.882978 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520750946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099008977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2804 2461. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000001750 -0.000001111 2 9 0.000000070 -0.000001198 -0.000000464 3 9 -0.000000091 0.000000887 -0.000000292 4 8 -0.000000064 0.000000832 0.000000227 5 7 0.000000007 -0.000000529 0.000001573 6 7 0.000000044 -0.000000179 -0.000000699 7 7 0.000000019 0.000000222 0.000002059 8 7 0.000000000 -0.000000427 0.000002556 9 7 -0.000000040 0.000001125 0.000000376 10 6 -0.000000021 0.000000090 0.000000008 11 6 0.000000013 -0.000000197 -0.000000939 12 6 0.000000015 -0.000000627 0.000000653 13 6 -0.000000072 0.000000251 -0.000000064 14 6 -0.000000034 0.000000582 -0.000001599 15 6 0.000000022 -0.000000613 -0.000000893 16 6 0.000000042 -0.000000352 -0.000000351 17 6 -0.000000030 0.000001150 0.000000080 18 6 0.000000051 -0.000000750 -0.000000691 19 6 0.000000051 -0.000000169 -0.000000349 20 6 -0.000000094 0.000001369 -0.000000053 21 6 0.000000154 -0.000000941 0.000001802 22 6 0.000000103 -0.000001571 -0.000000934 23 6 -0.000000019 0.000000682 -0.000000158 24 6 -0.000000038 -0.000000341 -0.000000513 25 6 -0.000000120 0.000000322 0.000002581 26 6 0.000000097 -0.000000822 -0.000000620 27 6 -0.000000006 0.000000547 -0.000000129 28 6 0.000000072 -0.000000422 -0.000000483 29 6 -0.000000025 0.000000906 0.000000160 30 6 -0.000000014 0.000000414 -0.000000022 31 6 -0.000000161 0.000000769 0.000000257 32 1 0.000000055 -0.000000709 -0.000001219 33 1 0.000000028 -0.000000742 0.000000791 34 1 0.000000096 -0.000001304 0.000000388 35 1 -0.000000058 0.000001099 -0.000001381 36 1 -0.000000048 0.000000870 -0.000001667 37 1 -0.000000013 0.000000355 -0.000002266 38 1 -0.000000042 0.000000883 0.000000888 39 1 -0.000000101 0.000001674 0.000000169 40 1 0.000000047 -0.000000698 -0.000000518 41 1 -0.000000134 0.000002045 0.000000056 42 1 0.000000082 -0.000001497 0.000001609 43 1 0.000000141 -0.000002152 -0.000000926 44 1 -0.000000056 0.000000770 0.000003106 45 1 0.000000092 -0.000001495 -0.000000905 46 1 -0.000000049 0.000000898 0.000000008 47 1 0.000000030 -0.000000826 -0.000000521 48 1 -0.000000106 0.000001567 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000034 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 17 108 DE= 2.23D-11 DEPred=-1.49D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00312 0.00361 0.00463 0.00604 Eigenvalues --- 0.00870 0.01086 0.01266 0.01505 0.01591 Eigenvalues --- 0.01805 0.01872 0.02009 0.02101 0.02109 Eigenvalues --- 0.02152 0.02165 0.02184 0.02205 0.02211 Eigenvalues --- 0.02215 0.02225 0.02240 0.02263 0.02275 Eigenvalues --- 0.02281 0.02287 0.02324 0.02369 0.02515 Eigenvalues --- 0.02532 0.02786 0.02949 0.03280 0.03876 Eigenvalues --- 0.04913 0.05114 0.05246 0.05551 0.05633 Eigenvalues --- 0.05699 0.05870 0.06393 0.06433 0.06898 Eigenvalues --- 0.08155 0.08199 0.08349 0.09396 0.12511 Eigenvalues --- 0.14538 0.14938 0.15545 0.15961 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16018 Eigenvalues --- 0.16027 0.16087 0.16121 0.16340 0.17110 Eigenvalues --- 0.17816 0.19509 0.20702 0.21967 0.22345 Eigenvalues --- 0.22788 0.23197 0.23420 0.24017 0.24254 Eigenvalues --- 0.24421 0.24745 0.24776 0.24977 0.25169 Eigenvalues --- 0.25263 0.25751 0.25938 0.26921 0.27463 Eigenvalues --- 0.28856 0.29733 0.29872 0.31470 0.31589 Eigenvalues --- 0.32329 0.32813 0.33203 0.34236 0.34519 Eigenvalues --- 0.34574 0.34712 0.34888 0.34930 0.35144 Eigenvalues --- 0.35479 0.35501 0.35506 0.35617 0.35655 Eigenvalues --- 0.35738 0.35800 0.35980 0.36079 0.36321 Eigenvalues --- 0.36885 0.40285 0.40898 0.42212 0.42549 Eigenvalues --- 0.43268 0.43600 0.45014 0.45949 0.46562 Eigenvalues --- 0.46804 0.47238 0.47352 0.47749 0.47930 Eigenvalues --- 0.48123 0.48882 0.50396 0.50593 0.52260 Eigenvalues --- 0.52867 0.53578 0.54928 0.56512 0.61166 Eigenvalues --- 0.63498 0.65315 1.27928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.38454689D-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: 0.63220 0.36780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 0.00000 0.00000 -0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A35 1.89329 0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 -0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 -0.00000 -0.00000 2.24955 A60 2.06890 0.00000 -0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 -0.00000 0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82996 -0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 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 0.000004 0.000004 NO Predicted change in Energy=-4.017518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717587 2.594863 2 9 0 -3.548884 -0.960056 1.777144 3 9 0 -6.994216 -0.946776 -1.385134 4 8 0 -0.814731 0.224335 -1.276504 5 7 0 -2.100903 2.015149 0.698661 6 7 0 1.550645 -1.061464 0.252428 7 7 0 -1.835330 2.723430 -0.423113 8 7 0 -3.641120 3.568934 0.632074 9 7 0 8.615216 1.015997 -1.665445 10 6 0 -1.510279 -0.227863 -0.142809 11 6 0 -0.881165 -1.590429 0.278632 12 6 0 -1.349932 0.812077 0.993766 13 6 0 -2.997593 -0.431977 -0.467434 14 6 0 -0.814170 -2.562913 -0.903298 15 6 0 0.483997 -1.421565 0.894137 16 6 0 -3.942758 -0.784149 0.493861 17 6 0 -3.470352 -0.264279 -1.768849 18 6 0 2.651111 -0.991320 1.079925 19 6 0 -5.287147 -0.962663 0.219547 20 6 0 -4.810680 -0.434001 -2.097304 21 6 0 -3.184568 2.525709 1.303073 22 6 0 2.406353 -1.310033 2.386945 23 6 0 -5.698076 -0.780114 -1.091670 24 6 0 3.944756 -0.575512 0.504434 25 6 0 -2.785582 3.642717 -0.415848 26 6 0 5.143233 -0.716506 1.213999 27 6 0 3.977284 -0.024107 -0.781777 28 6 0 6.345935 -0.307007 0.661202 29 6 0 5.175270 0.386802 -1.344832 30 6 0 6.365644 0.248581 -0.623067 31 6 0 7.609874 0.672945 -1.200411 32 1 0 -1.538168 -2.008877 1.046684 33 1 0 -0.293304 1.071688 1.084136 34 1 0 -1.708875 0.423946 1.946045 35 1 0 -0.148188 -2.172044 -1.673125 36 1 0 -1.807146 -2.710097 -1.334763 37 1 0 -0.434972 -3.531401 -0.568747 38 1 0 -0.996057 1.174851 -1.371522 39 1 0 -2.754129 -0.000353 -2.537219 40 1 0 -5.985245 -1.232241 1.001558 41 1 0 -5.166317 -0.301472 -3.111713 42 1 0 -3.592553 2.113093 2.214423 43 1 0 3.089857 -1.315479 3.222837 44 1 0 -2.856092 4.391353 -1.191414 45 1 0 5.145764 -1.161656 2.203004 46 1 0 3.049088 0.078093 -1.331610 47 1 0 7.270704 -0.420620 1.215351 48 1 0 5.193855 0.815678 -2.340346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605623 4.266513 6.290416 0.000000 5 N 5.066099 3.480174 6.087669 2.960157 0.000000 6 N 2.560480 5.323555 8.701115 3.096114 4.795673 7 N 5.960095 4.620115 6.403905 2.831143 1.352985 8 N 7.148101 4.672413 5.975284 4.776765 2.188824 9 N 9.352006 12.795371 15.734847 9.471109 11.019188 10 C 3.850971 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829410 12 C 3.657720 2.930789 6.372650 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151215 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304756 16 C 5.227044 1.353844 3.587265 3.733066 3.357147 17 C 6.243277 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239153 9.955442 4.363787 5.636120 19 C 6.532828 2.334024 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599853 21 C 5.930200 3.536669 5.813607 4.191260 1.341758 22 C 1.716892 5.996599 10.135641 5.113759 5.850000 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610671 11.107178 5.144338 6.580216 25 C 7.092849 5.155323 6.302028 4.038603 2.088036 26 C 4.711249 8.713744 12.414756 6.525727 7.759189 27 C 4.967390 8.004204 11.026747 4.823887 6.579865 28 C 6.084897 9.978940 13.511344 7.437215 8.760301 29 C 6.286413 9.363313 12.242403 5.992594 7.731111 30 C 6.763061 10.272278 13.434861 7.210087 8.749294 31 C 8.194841 11.664065 14.694797 8.436884 9.985348 32 H 2.779297 2.382557 6.067145 3.302696 4.078060 33 H 3.339770 3.899621 7.421166 2.561740 2.075120 34 H 3.325778 2.308598 6.396129 3.350247 2.059509 35 H 4.385405 4.993796 6.960769 2.518774 5.193366 36 H 4.793113 3.972437 5.478826 3.098253 5.152577 37 H 3.834863 4.670275 7.097214 3.840663 5.928395 38 H 5.210808 4.581359 6.362342 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324038 3.867799 40 H 6.939634 2.571278 2.606877 5.834842 5.072021 41 H 8.342151 5.191410 2.595902 4.751922 5.411325 42 H 5.804312 3.104410 5.821590 4.844612 2.128883 43 H 2.454332 6.803620 11.093145 6.153122 6.663973 44 H 8.041771 6.158723 6.757012 4.640951 3.128744 45 H 4.446546 8.707405 12.660964 7.039563 8.054149 46 H 4.890845 7.367180 10.095601 3.866978 5.864861 47 H 6.788564 10.847585 14.509559 8.485256 9.696750 48 H 7.106887 9.825602 12.351832 6.130625 7.992984 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609352 10.661736 12.728466 0.000000 10 C 3.196930 2.982341 4.422284 10.314614 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531726 2.428256 3.602863 10.315869 1.548867 13 C 4.647680 3.362946 4.198849 11.763893 1.535951 14 C 3.030248 5.405438 6.924490 10.114483 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505694 4.193471 4.365710 12.868793 2.575219 17 C 5.470967 3.662063 4.526270 12.153631 2.547002 18 C 1.378657 6.015533 7.783871 6.865634 4.403988 19 C 6.838585 5.090710 4.838900 14.168414 3.864707 20 C 6.810390 4.650268 4.984061 13.510872 3.841248 21 C 6.032737 2.199831 1.321740 12.260760 3.532135 22 C 2.313046 6.492852 7.965916 7.770602 4.786518 23 C 7.377650 5.257622 5.110438 14.436951 4.329314 24 C 2.455896 6.719580 8.645128 5.390219 5.504289 25 C 6.432634 1.322165 1.354816 11.766025 4.084402 26 C 3.735010 7.950700 9.791245 4.831918 6.808004 27 C 2.834478 6.439261 8.541018 4.834573 5.528394 28 C 4.871458 8.791608 10.712844 3.509026 7.897645 29 C 4.217419 7.447007 9.579293 3.511681 6.820502 30 C 5.066253 8.568596 10.617695 2.595391 7.904923 31 C 6.467857 9.696420 11.761361 1.159592 9.225355 32 H 3.327041 4.964206 5.975474 10.936028 2.141887 33 H 2.939766 2.716228 4.201008 9.323359 2.162234 34 H 3.962228 3.304016 3.918040 10.953548 2.197181 35 H 2.797709 5.326785 7.104459 9.325284 2.824358 36 H 4.063487 5.509547 6.830676 11.073335 2.769543 37 H 3.273774 6.411327 7.882646 10.187614 3.500153 38 H 3.758193 2.000488 4.091746 9.617078 1.934365 39 H 5.238241 3.568280 4.854995 11.447924 2.707789 40 H 7.574959 5.907521 5.355626 15.011360 4.726909 41 H 7.550670 5.241571 5.596625 13.919700 4.710246 42 H 6.354504 3.227528 2.150735 12.856384 3.920776 43 H 3.355149 7.339156 8.710660 7.736968 5.802736 44 H 7.158019 2.101002 2.148895 11.966981 4.924220 45 H 4.091413 8.409878 10.102258 5.634196 7.118828 46 H 2.460305 5.628562 7.797493 5.654458 4.721725 47 H 5.835835 9.771871 11.632912 3.488634 8.887487 48 H 4.849652 7.531583 9.719696 3.493039 7.131870 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617762 4.905882 18 C 3.671235 4.389534 5.883455 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881506 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826773 2.529446 3.452182 6.031661 5.404311 22 C 3.915530 4.533649 6.174228 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495323 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080531 6.529465 6.168724 26 C 6.158897 6.674298 8.317525 6.586562 4.723123 27 C 5.213670 5.677234 6.993860 5.423867 4.118814 28 C 7.350136 7.783914 9.412276 7.668368 5.971500 29 C 6.574609 6.944650 8.260503 6.690976 5.503745 30 C 7.530688 7.903277 9.389227 7.715747 6.299608 31 C 8.911126 9.225611 10.690017 9.029040 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053049 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737025 3.885829 2.128282 3.605531 4.927424 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614123 5.714870 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744825 6.269341 5.554748 43 H 4.951056 5.404348 7.173265 5.815713 3.496371 44 H 6.468623 4.455867 4.879413 7.253569 7.021092 45 H 6.341208 6.895791 8.601042 6.865380 4.848995 46 H 4.563303 5.029660 6.129382 4.699268 3.712494 47 H 8.288477 8.711142 10.405278 8.628052 6.867638 48 H 7.039479 7.344213 8.494956 7.041048 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159617 6.817217 4.214689 4.792357 22 C 6.646166 7.273231 1.367401 8.000514 8.541749 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761991 1.475672 9.244408 9.134918 25 C 4.665165 4.190959 7.298580 5.279306 4.852622 26 C 9.114735 9.126649 2.510811 10.480569 10.494041 27 C 8.058038 7.516600 2.481969 9.365533 8.895332 28 C 10.301109 10.112688 3.780918 11.659911 11.493282 29 C 9.374985 8.680465 3.761655 10.664450 10.047842 30 C 10.420039 9.915778 4.270281 11.745835 11.293782 31 C 11.766774 11.134313 5.706053 13.077639 12.501996 32 H 2.754564 3.834604 4.311216 3.979141 4.803564 33 H 4.136552 4.474144 3.595219 5.461187 5.726722 34 H 2.925502 4.168560 4.665042 4.208029 5.167779 35 H 4.584849 3.832166 4.099935 5.608360 4.993951 36 H 3.407929 2.989433 5.353593 4.192828 3.844905 37 H 4.580512 4.618209 4.323660 5.546478 5.574692 38 H 4.000048 2.889827 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387770 4.640398 7.064545 4.038744 5.153883 43 H 7.562228 8.310132 2.211256 8.906089 9.565532 44 H 5.550388 4.731348 8.028788 6.047009 5.284419 45 H 9.255533 9.529866 2.741097 10.621644 10.869816 46 H 7.277479 6.543049 2.667870 8.542954 7.913563 47 H 11.242527 11.148999 4.656682 12.608927 12.527318 48 H 9.698963 8.749937 4.629152 10.934667 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793848 8.835346 0.000000 24 C 7.815540 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338612 7.996113 0.000000 26 C 8.937123 3.036212 11.083958 1.399896 9.193766 27 C 7.882911 3.763274 9.709797 1.399801 7.701679 28 C 9.963271 4.416396 12.180089 2.421225 10.007245 29 C 9.026252 4.946950 10.938713 2.420743 8.650963 30 C 10.005093 5.212047 12.116565 2.794832 9.762584 31 C 11.234774 6.624043 13.387484 4.230629 10.839769 32 H 4.831029 4.224207 4.836037 5.693069 5.969552 33 H 3.243689 3.828584 6.113498 4.583719 3.882215 34 H 2.647356 4.487335 5.156665 5.919519 4.135011 35 H 6.336106 4.873696 5.751244 4.903353 6.507537 36 H 6.022386 5.793519 4.350088 6.404957 6.493072 37 H 6.910324 4.663016 5.961819 5.391755 7.550941 38 H 3.710506 5.645983 5.099920 5.567281 3.194694 39 H 4.616720 7.252119 3.371122 7.379534 4.215822 40 H 4.696476 8.505543 2.160668 9.964103 6.001008 41 H 5.604517 9.412639 2.142998 9.806287 5.337809 42 H 1.080399 6.909011 4.871768 8.183134 3.147900 43 H 7.603200 1.079780 9.804558 2.944167 8.505559 44 H 3.132249 8.544225 5.901769 8.590529 1.080246 45 H 9.154287 2.749585 11.339722 2.161278 9.635695 46 H 7.196585 4.020902 8.792438 2.144873 6.898444 47 H 10.862839 5.081889 13.177285 3.404603 10.968154 48 H 9.294982 5.885244 11.078805 3.404178 8.681433 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724547 4.787517 6.794054 6.022811 6.923412 34 H 6.984833 6.322512 8.189326 7.630380 8.475196 35 H 6.201065 4.735784 7.148502 5.915630 7.027948 36 H 7.666704 6.401559 8.731062 7.638391 8.720939 37 H 6.497552 5.640434 7.608560 6.886904 7.780719 38 H 6.924813 5.149701 7.760974 6.221496 7.457400 39 H 8.772276 6.956584 9.650652 8.027892 9.321813 40 H 11.142447 10.192735 12.370525 11.518851 12.544987 41 H 11.187978 9.439860 12.114737 10.513991 11.810251 42 H 9.236960 8.417082 10.346155 9.618893 10.521095 43 H 2.934374 4.300245 4.263922 5.301916 5.288482 44 H 9.791090 8.146111 10.496860 8.975675 10.125513 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236405 3.322796 0.000000 34 H 9.838763 2.599350 1.779409 0.000000 35 H 8.276772 3.058763 4.259735 4.719459 0.000000 36 H 10.007162 2.497068 4.737583 4.538236 1.776550 37 H 9.099180 2.478859 4.892905 4.857137 1.774753 38 H 8.622253 4.034567 2.556318 3.475373 3.465769 39 H 10.471530 4.284518 4.507676 4.623012 3.500547 40 H 13.903440 4.514609 6.141099 4.682131 6.489097 41 H 12.955061 5.776761 6.575483 6.169364 5.545285 42 H 11.799554 4.751289 3.639659 2.544305 6.733429 43 H 6.629442 5.160917 4.660300 5.261524 5.932039 44 H 11.106894 6.907167 4.771392 5.186528 7.116387 45 H 4.584848 6.835920 5.985244 7.040329 6.638613 46 H 4.601286 5.572669 4.242009 5.787991 3.924580 47 H 2.673355 8.952499 7.710928 9.048759 8.151733 48 H 2.675252 8.047995 6.473140 8.134758 6.157037 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112136 4.660652 2.414699 0.000000 40 H 5.009886 6.209470 6.026408 4.947787 0.000000 41 H 4.499228 6.267754 4.753826 2.497872 4.296042 42 H 6.248804 7.041070 4.525603 5.267609 4.288039 43 H 6.833544 5.631238 6.633595 8.310234 9.343366 44 H 7.179932 8.307801 3.719953 4.594416 6.798936 45 H 7.953390 6.666552 7.480539 9.285830 11.195883 46 H 5.599734 5.074355 4.191380 5.927645 9.422304 47 H 9.703203 8.499259 8.807768 10.712408 13.282493 48 H 7.902931 7.329349 6.275559 7.992191 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055954 0.000000 43 H 10.455580 7.578035 0.000000 44 H 5.572009 4.163240 9.349217 0.000000 45 H 11.632933 9.331789 2.300102 10.314440 0.000000 46 H 8.414613 7.799164 4.763055 7.314028 4.292613 47 H 13.168795 11.199473 4.723373 11.467328 2.457634 48 H 10.448742 9.981492 6.318042 8.882970 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521114652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099372612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2979 209. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3339 2935. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000101 -0.000001767 -0.000001103 2 9 0.000000063 -0.000001202 -0.000000473 3 9 -0.000000100 0.000000885 -0.000000298 4 8 -0.000000071 0.000000837 0.000000227 5 7 -0.000000056 -0.000000505 0.000001561 6 7 0.000000037 -0.000000160 -0.000000678 7 7 -0.000000011 0.000000084 0.000002046 8 7 0.000000049 -0.000000389 0.000002595 9 7 -0.000000049 0.000001125 0.000000381 10 6 -0.000000031 0.000000073 0.000000016 11 6 -0.000000009 -0.000000189 -0.000000928 12 6 -0.000000003 -0.000000591 0.000000646 13 6 -0.000000101 0.000000245 -0.000000052 14 6 -0.000000033 0.000000576 -0.000001604 15 6 0.000000037 -0.000000618 -0.000000918 16 6 0.000000056 -0.000000331 -0.000000381 17 6 0.000000000 0.000001144 0.000000116 18 6 0.000000048 -0.000000732 -0.000000704 19 6 0.000000074 -0.000000166 -0.000000337 20 6 -0.000000091 0.000001373 -0.000000071 21 6 0.000000233 -0.000000980 0.000001800 22 6 0.000000108 -0.000001584 -0.000000933 23 6 -0.000000027 0.000000683 -0.000000134 24 6 -0.000000055 -0.000000336 -0.000000519 25 6 -0.000000152 0.000000384 0.000002594 26 6 0.000000089 -0.000000774 -0.000000599 27 6 -0.000000000 0.000000491 -0.000000143 28 6 0.000000064 -0.000000378 -0.000000432 29 6 -0.000000038 0.000000850 0.000000129 30 6 -0.000000029 0.000000414 -0.000000026 31 6 -0.000000117 0.000000781 0.000000237 32 1 0.000000065 -0.000000710 -0.000001224 33 1 0.000000028 -0.000000749 0.000000795 34 1 0.000000100 -0.000001303 0.000000380 35 1 -0.000000057 0.000001099 -0.000001379 36 1 -0.000000042 0.000000870 -0.000001665 37 1 -0.000000012 0.000000357 -0.000002267 38 1 -0.000000042 0.000000890 0.000000871 39 1 -0.000000098 0.000001668 0.000000161 40 1 0.000000044 -0.000000694 -0.000000521 41 1 -0.000000136 0.000002043 0.000000050 42 1 0.000000088 -0.000001479 0.000001610 43 1 0.000000140 -0.000002155 -0.000000922 44 1 -0.000000053 0.000000772 0.000003096 45 1 0.000000090 -0.000001448 -0.000000886 46 1 -0.000000037 0.000000851 -0.000000008 47 1 0.000000030 -0.000000779 -0.000000501 48 1 -0.000000094 0.000001524 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000859 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 0.000000054 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 17 109 DE= 3.00D-11 DEPred=-4.02D-12 R=-7.47D+00 Trust test=-7.47D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00297 0.00330 0.00499 0.00613 Eigenvalues --- 0.00918 0.01092 0.01267 0.01510 0.01597 Eigenvalues --- 0.01803 0.01871 0.02011 0.02100 0.02109 Eigenvalues --- 0.02153 0.02164 0.02181 0.02204 0.02210 Eigenvalues --- 0.02215 0.02226 0.02241 0.02263 0.02275 Eigenvalues --- 0.02280 0.02288 0.02321 0.02369 0.02513 Eigenvalues --- 0.02532 0.02788 0.02948 0.03294 0.03878 Eigenvalues --- 0.04925 0.05132 0.05285 0.05561 0.05633 Eigenvalues --- 0.05699 0.05839 0.06252 0.06401 0.06877 Eigenvalues --- 0.08070 0.08187 0.08343 0.09385 0.12486 Eigenvalues --- 0.14423 0.14880 0.15548 0.15971 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16027 0.16095 0.16123 0.16371 0.17101 Eigenvalues --- 0.17901 0.19499 0.20674 0.21944 0.22289 Eigenvalues --- 0.22795 0.23041 0.23371 0.24027 0.24191 Eigenvalues --- 0.24492 0.24733 0.24779 0.24980 0.25149 Eigenvalues --- 0.25316 0.25756 0.25925 0.26959 0.27460 Eigenvalues --- 0.28814 0.29688 0.29845 0.31403 0.31591 Eigenvalues --- 0.32323 0.32766 0.33171 0.34222 0.34518 Eigenvalues --- 0.34576 0.34704 0.34888 0.34924 0.35161 Eigenvalues --- 0.35473 0.35499 0.35506 0.35621 0.35656 Eigenvalues --- 0.35744 0.35798 0.35981 0.36082 0.36313 Eigenvalues --- 0.36867 0.40286 0.40920 0.42216 0.42540 Eigenvalues --- 0.43135 0.43563 0.44984 0.45944 0.46562 Eigenvalues --- 0.46803 0.47247 0.47326 0.47759 0.47926 Eigenvalues --- 0.48117 0.48940 0.50362 0.50570 0.52249 Eigenvalues --- 0.52881 0.53598 0.54982 0.56459 0.61128 Eigenvalues --- 0.63508 0.65269 1.27900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.68559603D-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= 2.01272980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 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0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 0.00000 -0.00001 -0.00001 -3.12286 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93292 -0.00000 0.00000 -0.00007 -0.00007 -2.93299 D90 0.21050 -0.00000 0.00000 -0.00007 -0.00007 0.21043 D91 0.22425 -0.00000 0.00000 -0.00007 -0.00007 0.22417 D92 -2.91551 -0.00000 0.00000 -0.00007 -0.00007 -2.91559 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00001 -0.00001 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12259 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13282 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.695182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717615 2.594850 2 9 0 -3.548882 -0.960050 1.777141 3 9 0 -6.994218 -0.946761 -1.385131 4 8 0 -0.814732 0.224340 -1.276508 5 7 0 -2.100896 2.015145 0.698673 6 7 0 1.550644 -1.061466 0.252424 7 7 0 -1.835334 2.723430 -0.423101 8 7 0 -3.641115 3.568930 0.632105 9 7 0 8.615212 1.016004 -1.665442 10 6 0 -1.510278 -0.227862 -0.142814 11 6 0 -0.881166 -1.590432 0.278620 12 6 0 -1.349924 0.812072 0.993766 13 6 0 -2.997593 -0.431971 -0.467437 14 6 0 -0.814171 -2.562909 -0.903316 15 6 0 0.483996 -1.421574 0.894127 16 6 0 -3.942757 -0.784141 0.493860 17 6 0 -3.470353 -0.264272 -1.768851 18 6 0 2.651109 -0.991329 1.079922 19 6 0 -5.287146 -0.962652 0.219547 20 6 0 -4.810682 -0.433990 -2.097304 21 6 0 -3.184557 2.525703 1.303096 22 6 0 2.406350 -1.310058 2.386938 23 6 0 -5.698077 -0.780101 -1.091669 24 6 0 3.944754 -0.575514 0.504434 25 6 0 -2.785587 3.642716 -0.415824 26 6 0 5.143222 -0.716439 1.214028 27 6 0 3.977291 -0.024175 -0.781805 28 6 0 6.345923 -0.306938 0.661232 29 6 0 5.175277 0.386735 -1.344860 30 6 0 6.365642 0.248582 -0.623066 31 6 0 7.609871 0.672948 -1.200409 32 1 0 -1.538172 -2.008882 1.046669 33 1 0 -0.293295 1.071682 1.084130 34 1 0 -1.708860 0.423936 1.946045 35 1 0 -0.148186 -2.172038 -1.673138 36 1 0 -1.807146 -2.710088 -1.334784 37 1 0 -0.434977 -3.531400 -0.568769 38 1 0 -0.996062 1.174856 -1.371524 39 1 0 -2.754130 -0.000346 -2.537222 40 1 0 -5.985245 -1.232229 1.001558 41 1 0 -5.166319 -0.301460 -3.111713 42 1 0 -3.592532 2.113083 2.214448 43 1 0 3.089853 -1.315518 3.222831 44 1 0 -2.856104 4.391355 -1.191387 45 1 0 5.145747 -1.161531 2.203059 46 1 0 3.049103 0.077974 -1.331660 47 1 0 7.270685 -0.420496 1.215405 48 1 0 5.193870 0.815560 -2.340396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605630 4.266512 6.290415 0.000000 5 N 5.066102 3.480164 6.087670 2.960159 0.000000 6 N 2.560480 5.323552 8.701115 3.096116 4.795666 7 N 5.960104 4.620101 6.403896 2.831145 1.352985 8 N 7.148102 4.672394 5.975282 4.776769 2.188824 9 N 9.352009 12.795365 15.734844 9.471106 11.019179 10 C 3.850974 2.894517 5.668665 1.404825 2.467390 11 C 2.836695 3.124045 6.368028 2.390864 3.829409 12 C 3.657724 2.930786 6.372653 2.405412 1.448594 13 C 5.008643 2.370847 4.132818 2.418723 2.855215 14 C 3.924685 4.151223 6.406018 2.812123 5.018029 15 C 1.746906 4.154133 7.832250 3.017845 4.304754 16 C 5.227043 1.353843 3.587264 3.733065 3.357142 17 C 6.243276 3.614462 3.609800 2.744715 3.627648 18 C 2.535912 6.239149 9.955440 4.363790 5.636114 19 C 6.532825 2.334024 2.342933 4.863087 4.387371 20 C 7.389340 4.108552 2.353286 4.132156 4.599858 21 C 5.930198 3.536654 5.813612 4.191264 1.341758 22 C 1.716892 5.996595 10.135638 5.113764 5.849998 23 C 7.487787 3.589080 1.339356 4.989000 4.894736 24 C 3.983822 7.610666 11.107177 5.144340 6.580208 25 C 7.092855 5.155305 6.302018 4.038606 2.088036 26 C 4.711249 8.713731 12.414754 6.525722 7.759149 27 C 4.967393 8.004208 11.026748 4.823897 6.579894 28 C 6.084898 9.978927 13.511341 7.437209 8.760264 29 C 6.286417 9.363315 12.242403 5.992600 7.731135 30 C 6.763064 10.272272 13.434859 7.210086 8.749286 31 C 8.194843 11.664058 14.694794 8.436882 9.985340 32 H 2.779298 2.382560 6.067140 3.302695 4.078058 33 H 3.339781 3.899621 7.421168 2.561737 2.075120 34 H 3.325774 2.308598 6.396136 3.350247 2.059509 35 H 4.385401 4.993804 6.960776 2.518775 5.193368 36 H 4.793112 3.972450 5.478829 3.098250 5.152579 37 H 3.834858 4.670283 7.097214 3.840664 5.928395 38 H 5.210819 4.581354 6.362336 0.972311 2.492481 39 H 6.448016 4.490700 4.494592 2.324037 3.867808 40 H 6.939631 2.571279 2.606877 5.834842 5.072015 41 H 8.342149 5.191410 2.595903 4.751921 5.411333 42 H 5.804304 3.104398 5.821604 4.844615 2.128883 43 H 2.454331 6.803615 11.093141 6.153130 6.663975 44 H 8.041780 6.158703 6.756996 4.640954 3.128744 45 H 4.446545 8.707386 12.660963 7.039556 8.054085 46 H 4.890849 7.367193 10.095604 3.866999 5.864927 47 H 6.788564 10.847566 14.509555 8.485247 9.696695 48 H 7.106891 9.825610 12.351833 6.130636 7.993032 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609351 10.661737 12.728461 0.000000 10 C 3.196928 2.982339 4.422284 10.314609 0.000000 11 C 2.488813 4.473505 5.861849 10.037634 1.558840 12 C 3.531716 2.428256 3.602863 10.315857 1.548868 13 C 4.647679 3.362940 4.198847 11.763889 1.535951 14 C 3.030250 5.405438 6.924492 10.114481 2.552523 15 C 1.295839 4.929040 6.479994 8.866221 2.545058 16 C 5.505692 4.193460 4.365699 12.868788 2.575219 17 C 5.470966 3.662061 4.526277 12.153628 2.547002 18 C 1.378657 6.015536 7.783866 6.865635 4.403987 19 C 6.838583 5.090698 4.838890 14.168410 3.864707 20 C 6.810389 4.650264 4.984068 13.510870 3.841248 21 C 6.032728 2.199830 1.321740 12.260749 3.532136 22 C 2.313046 6.492859 7.965914 7.770606 4.786519 23 C 7.377649 5.257614 5.110437 14.436948 4.329314 24 C 2.455896 6.719581 8.645121 5.390220 5.504286 25 C 6.432634 1.322165 1.354816 11.766027 4.084400 26 C 3.735016 7.950668 9.791199 4.831918 6.807994 27 C 2.834470 6.439302 8.541057 4.834573 5.528401 28 C 4.871462 8.791580 10.712802 3.509025 7.897635 29 C 4.217413 7.447043 9.579328 3.511681 6.820505 30 C 5.066253 8.568597 10.617690 2.595390 7.904920 31 C 6.467855 9.696421 11.761356 1.159592 9.225350 32 H 3.327041 4.964202 5.975468 10.936027 2.141886 33 H 2.939755 2.716230 4.201009 9.323345 2.162233 34 H 3.962213 3.304016 3.918040 10.953532 2.197182 35 H 2.797710 5.326788 7.104464 9.325278 2.824360 36 H 4.063488 5.509544 6.830678 11.073331 2.769543 37 H 3.273778 6.411327 7.882646 10.187615 3.500153 38 H 3.758198 2.000491 4.091751 9.617079 1.934365 39 H 5.238241 3.568284 4.855008 11.447922 2.707789 40 H 7.574957 5.907508 5.355610 15.011355 4.726909 41 H 7.550670 5.241570 5.596636 13.919699 4.710246 42 H 6.354491 3.227528 2.150735 12.856367 3.920777 43 H 3.355149 7.339168 8.710661 7.736976 5.802738 44 H 7.158021 2.101002 2.148895 11.966989 4.924218 45 H 4.091425 8.409823 10.102183 5.634195 7.118815 46 H 2.460289 5.628644 7.797573 5.654457 4.721741 47 H 5.835842 9.771824 11.632847 3.488634 8.887473 48 H 4.849643 7.531646 9.719761 3.493040 7.131879 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860592 4.490286 17 C 3.557348 3.645105 1.394742 3.617760 4.905881 18 C 3.671236 4.389525 5.883454 4.290834 2.217208 19 C 4.450872 4.387571 2.448596 4.881512 5.828529 20 C 4.735342 4.804606 2.437983 4.682948 6.160973 21 C 4.826771 2.529445 3.452184 6.031663 5.404306 22 C 3.915530 4.533647 6.174228 4.771495 2.436466 23 C 5.073161 5.078435 2.793471 5.202540 6.524791 24 C 4.936654 5.495312 7.011513 5.345920 3.583927 25 C 5.612032 3.472841 4.080525 6.529466 6.168726 26 C 6.158904 6.674264 8.317518 6.586587 4.723128 27 C 5.213662 5.677251 6.993864 5.423841 4.118809 28 C 7.350141 7.783882 9.412269 7.668387 5.971503 29 C 6.574601 6.944662 8.260506 6.690953 5.503742 30 C 7.530686 7.903266 9.389224 7.715746 6.299608 31 C 8.911124 9.225599 10.690013 9.029037 7.717008 32 H 1.093918 2.827723 2.628512 2.152572 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618512 34 H 2.742820 1.089183 2.866759 4.223811 3.053040 35 H 2.164460 4.178692 3.549742 1.090386 2.748400 36 H 2.171207 4.246977 2.712798 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222265 2.418973 2.721285 3.771365 3.750359 39 H 3.737021 3.885833 2.128282 3.605526 4.927423 40 H 5.167453 5.066106 3.424095 5.669150 6.472902 41 H 5.614120 5.714875 3.422368 5.378882 7.016229 42 H 4.981461 2.865657 3.744831 6.269342 5.554739 43 H 4.951056 5.404349 7.173265 5.815710 3.496370 44 H 6.468622 4.455866 4.879405 7.253569 7.021095 45 H 6.341223 6.895740 8.601034 6.865424 4.849005 46 H 4.563287 5.029705 6.129392 4.699215 3.712485 47 H 8.288486 8.711099 10.405269 8.628082 6.867644 48 H 7.039467 7.344241 8.494961 7.041008 6.135945 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383653 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490673 4.159627 6.817207 4.214686 4.792367 22 C 6.646164 7.273231 1.367401 8.000510 8.541748 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761991 1.475672 9.244405 9.134918 25 C 4.665151 4.190960 7.298581 5.279291 4.852620 26 C 9.114726 9.126647 2.510812 10.480562 10.494041 27 C 8.058042 7.516602 2.481970 9.365535 8.895333 28 C 10.301101 10.112685 3.780919 11.659904 11.493280 29 C 9.374987 8.680466 3.761656 10.664451 10.047842 30 C 10.420035 9.915777 4.270282 11.745831 11.293781 31 C 11.766770 11.134310 5.706054 13.077634 12.501994 32 H 2.754563 3.834598 4.311217 3.979138 4.803558 33 H 4.136553 4.474145 3.595211 5.461187 5.726723 34 H 2.925507 4.168566 4.665026 4.208035 5.167786 35 H 4.584856 3.832170 4.099935 5.608367 4.993956 36 H 3.407938 2.989429 5.353594 4.192837 3.844904 37 H 4.580516 4.618207 4.323664 5.546481 5.574689 38 H 4.000042 2.889822 4.899367 5.051124 4.203150 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163554 8.897073 3.398392 1.083083 42 H 3.387770 4.640411 7.064529 4.038749 5.153899 43 H 7.562225 8.310133 2.211257 8.906085 9.565531 44 H 5.550372 4.731345 8.028793 6.046990 5.284412 45 H 9.255522 9.529865 2.741100 10.621636 10.869817 46 H 7.277490 6.543055 2.667870 8.542961 7.913566 47 H 11.242515 11.148995 4.656683 12.608917 12.527316 48 H 9.698969 8.749940 4.629153 10.934671 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866295 0.000000 23 C 4.793853 8.835344 0.000000 24 C 7.815528 2.539697 9.776175 0.000000 25 C 2.088440 7.703353 5.338603 7.996114 0.000000 26 C 8.937075 3.036209 11.083955 1.399896 9.193729 27 C 7.882941 3.763281 9.709799 1.399801 7.701724 28 C 9.963227 4.416395 12.180086 2.421225 10.007212 29 C 9.026277 4.946956 10.938713 2.420743 8.651005 30 C 10.005082 5.212051 12.116563 2.794832 9.762586 31 C 11.234763 6.624047 13.387482 4.230630 10.839771 32 H 4.831024 4.224208 4.836032 5.693070 5.969547 33 H 3.243689 3.828586 6.113499 4.583706 3.882216 34 H 2.647355 4.487324 5.156672 5.919502 4.135011 35 H 6.336110 4.873693 5.751251 4.903353 6.507541 36 H 6.022390 5.793518 4.350092 6.404958 6.493070 37 H 6.910323 4.663015 5.961820 5.391760 7.550941 38 H 3.710511 5.645993 5.099914 5.567286 3.194698 39 H 4.616734 7.252120 3.371122 7.379535 4.215830 40 H 4.696470 8.505539 2.160668 9.964100 6.000989 41 H 5.604531 9.412638 2.142998 9.806288 5.337811 42 H 1.080399 6.908997 4.871780 8.183116 3.147899 43 H 7.603195 1.079780 9.804555 2.944171 8.505568 44 H 3.132249 8.544234 5.901755 8.590533 1.080246 45 H 9.154212 2.749576 11.339720 2.161279 9.635632 46 H 7.196653 4.020911 8.792442 2.144872 6.898532 47 H 10.862774 5.081886 13.177280 3.404604 10.968100 48 H 9.295034 5.885253 11.078807 3.404179 8.681504 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807308 6.140254 8.074907 7.518563 8.387755 33 H 5.724505 4.787539 6.794016 6.022826 6.923399 34 H 6.984792 6.322522 8.189289 7.630386 8.475179 35 H 6.201088 4.735753 7.148520 5.915602 7.027945 36 H 7.666726 6.401534 8.731079 7.638367 8.720936 37 H 6.497590 5.640401 7.608592 6.886876 7.780722 38 H 6.924802 5.149727 7.760963 6.221517 7.457403 39 H 8.772276 6.956586 9.650651 8.027893 9.321813 40 H 11.142439 10.192738 12.370517 11.518853 12.544983 41 H 11.187979 9.439861 12.114738 10.513991 11.810251 42 H 9.236906 8.417104 10.346105 9.618910 10.521078 43 H 2.934366 4.300259 4.263920 5.301930 5.288490 44 H 9.791057 8.146162 10.496831 8.975724 10.125520 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236391 3.322799 0.000000 34 H 9.838746 2.599349 1.779409 0.000000 35 H 8.276767 3.058763 4.259730 4.719457 0.000000 36 H 10.007158 2.497069 4.737581 4.538239 1.776550 37 H 9.099181 2.478858 4.892904 4.857134 1.774753 38 H 8.622254 4.034567 2.556319 3.475375 3.465770 39 H 10.471529 4.284512 4.507676 4.623017 3.500547 40 H 13.903436 4.514608 6.141100 4.682137 6.489106 41 H 12.955061 5.776754 6.575484 6.169372 5.545288 42 H 11.799537 4.751284 3.639657 2.544303 6.733432 43 H 6.629450 5.160916 4.660306 5.261514 5.932035 44 H 11.106901 6.907161 4.771394 5.186527 7.116391 45 H 4.584846 6.835936 5.985183 7.040270 6.638656 46 H 4.601286 5.572657 4.242065 5.788026 3.924515 47 H 2.673355 8.952508 7.710877 9.048709 8.151762 48 H 2.675252 8.047985 6.473172 8.134779 6.156990 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807087 0.000000 39 H 3.112127 4.660646 2.414696 0.000000 40 H 5.009898 6.209476 6.026402 4.947787 0.000000 41 H 4.499224 6.267750 4.753821 2.497872 4.296041 42 H 6.248810 7.041068 4.525608 5.267624 4.288040 43 H 6.833541 5.631234 6.633609 8.310236 9.343361 44 H 7.179928 8.307801 3.719956 4.594421 6.798913 45 H 7.953432 6.666618 7.480519 9.285832 11.195874 46 H 5.599683 5.074288 4.191431 5.927649 9.422312 47 H 9.703232 8.499308 8.807750 10.712406 13.282481 48 H 7.902890 7.329300 6.275592 7.992193 11.846295 41 42 43 44 45 41 H 0.000000 42 H 6.055973 0.000000 43 H 10.455580 7.578022 0.000000 44 H 5.572006 4.163240 9.349231 0.000000 45 H 11.632938 9.331707 2.300075 10.314380 0.000000 46 H 8.414613 7.799222 4.763073 7.314123 4.292613 47 H 13.168796 11.199402 4.723365 11.467276 2.457632 48 H 10.448740 9.981535 6.318059 8.883052 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523437213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101695151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1433 724. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000095 -0.000001718 -0.000001131 2 9 0.000000095 -0.000001246 -0.000000316 3 9 -0.000000223 0.000000876 -0.000000325 4 8 -0.000000018 0.000000801 0.000000230 5 7 -0.000000213 -0.000000368 0.000001460 6 7 -0.000000057 -0.000000211 -0.000000643 7 7 -0.000000149 0.000000427 0.000001881 8 7 0.000000108 -0.000000489 0.000002489 9 7 -0.000000220 0.000001023 0.000000426 10 6 0.000000015 0.000000107 0.000000005 11 6 0.000000149 -0.000000166 -0.000001010 12 6 0.000000137 -0.000000836 0.000000549 13 6 -0.000000018 0.000000281 -0.000000040 14 6 -0.000000080 0.000000698 -0.000001537 15 6 0.000000066 -0.000000594 -0.000000956 16 6 0.000000200 -0.000000323 -0.000000301 17 6 -0.000000100 0.000001176 -0.000000054 18 6 0.000000170 -0.000000800 -0.000000693 19 6 -0.000000363 -0.000000181 -0.000000587 20 6 -0.000000161 0.000001337 -0.000000023 21 6 0.000000105 -0.000001007 0.000002019 22 6 0.000000055 -0.000001496 -0.000000898 23 6 0.000000304 0.000000717 -0.000000080 24 6 0.000000108 -0.000000358 -0.000000471 25 6 0.000000169 0.000000217 0.000002531 26 6 -0.000000071 -0.000000800 -0.000000744 27 6 -0.000000081 0.000000508 0.000000099 28 6 -0.000000064 -0.000000429 -0.000000544 29 6 -0.000000019 0.000000918 0.000000132 30 6 -0.000000069 0.000000310 0.000000083 31 6 0.000000248 0.000000993 0.000000113 32 1 0.000000052 -0.000000824 -0.000001152 33 1 0.000000068 -0.000000698 0.000000807 34 1 0.000000036 -0.000001333 0.000000453 35 1 -0.000000073 0.000001076 -0.000001364 36 1 -0.000000089 0.000000865 -0.000001681 37 1 0.000000004 0.000000341 -0.000002292 38 1 0.000000014 0.000000923 0.000000944 39 1 -0.000000146 0.000001652 0.000000194 40 1 0.000000106 -0.000000699 -0.000000476 41 1 -0.000000101 0.000002041 0.000000133 42 1 0.000000008 -0.000001508 0.000001656 43 1 0.000000127 -0.000002124 -0.000000949 44 1 -0.000000105 0.000000794 0.000003124 45 1 0.000000104 -0.000001540 -0.000000910 46 1 -0.000000103 0.000000916 -0.000000046 47 1 0.000000079 -0.000000845 -0.000000509 48 1 -0.000000097 0.000001598 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000072 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 17 110 DE= 3.23D-11 DEPred=-2.70D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00313 0.00375 0.00449 0.00601 Eigenvalues --- 0.00877 0.01090 0.01251 0.01506 0.01605 Eigenvalues --- 0.01804 0.01870 0.02009 0.02101 0.02109 Eigenvalues --- 0.02153 0.02165 0.02185 0.02205 0.02211 Eigenvalues --- 0.02215 0.02226 0.02241 0.02264 0.02276 Eigenvalues --- 0.02281 0.02288 0.02330 0.02372 0.02518 Eigenvalues --- 0.02536 0.02784 0.02949 0.03302 0.03878 Eigenvalues --- 0.04903 0.05095 0.05260 0.05546 0.05633 Eigenvalues --- 0.05696 0.05867 0.06397 0.06413 0.06957 Eigenvalues --- 0.08083 0.08184 0.08354 0.09384 0.12503 Eigenvalues --- 0.14523 0.15090 0.15534 0.15964 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16027 0.16090 0.16119 0.16341 0.17125 Eigenvalues --- 0.17847 0.19507 0.20708 0.21989 0.22346 Eigenvalues --- 0.22790 0.23245 0.23404 0.24035 0.24179 Eigenvalues --- 0.24438 0.24715 0.24778 0.24979 0.25159 Eigenvalues --- 0.25271 0.25748 0.25937 0.27025 0.27464 Eigenvalues --- 0.28966 0.29808 0.29877 0.31413 0.31619 Eigenvalues --- 0.32591 0.32746 0.33143 0.34242 0.34517 Eigenvalues --- 0.34573 0.34710 0.34888 0.34926 0.35130 Eigenvalues --- 0.35482 0.35506 0.35513 0.35619 0.35660 Eigenvalues --- 0.35740 0.35817 0.35987 0.36095 0.36307 Eigenvalues --- 0.36854 0.40279 0.40905 0.42232 0.42547 Eigenvalues --- 0.43255 0.43715 0.45083 0.45949 0.46522 Eigenvalues --- 0.46797 0.47130 0.47392 0.47750 0.47936 Eigenvalues --- 0.48152 0.48842 0.50358 0.50564 0.52357 Eigenvalues --- 0.52881 0.53571 0.54885 0.56523 0.61215 Eigenvalues --- 0.63512 0.65221 1.27959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-9.31555821D-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: 0.44132 0.55868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 0.00000 0.00000 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2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82996 -0.00000 0.00000 0.00000 0.00001 -2.82995 D6 -0.74462 0.00000 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0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D30 -0.90486 -0.00000 -0.00000 0.00000 -0.00000 -0.90486 D31 1.26215 -0.00000 -0.00000 0.00000 -0.00000 1.26215 D32 -2.97464 0.00000 -0.00000 0.00000 -0.00000 -2.97464 D33 -2.97528 -0.00000 -0.00000 -0.00000 -0.00000 -2.97529 D34 -0.80827 -0.00000 -0.00000 0.00000 -0.00000 -0.80827 D35 1.23812 0.00000 -0.00000 0.00000 -0.00000 1.23812 D36 1.19094 0.00000 -0.00000 0.00000 -0.00000 1.19094 D37 -2.92523 0.00000 -0.00000 0.00000 -0.00000 -2.92523 D38 -0.87884 0.00000 -0.00000 0.00000 -0.00000 -0.87884 D39 1.23648 0.00000 -0.00000 -0.00000 -0.00000 1.23647 D40 -0.84735 0.00000 -0.00000 -0.00000 -0.00000 -0.84735 D41 -2.95359 -0.00000 -0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99250 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 -0.00000 0.00000 -0.00000 1.05869 D62 -1.03114 0.00000 -0.00000 0.00000 -0.00000 -1.03114 D63 1.92870 0.00000 -0.00000 -0.00000 -0.00001 1.92870 D64 -1.21801 0.00000 -0.00000 -0.00000 -0.00000 -1.21801 D65 -2.17721 0.00000 -0.00000 -0.00000 -0.00001 -2.17722 D66 0.95926 -0.00000 -0.00000 -0.00000 -0.00001 0.95926 D67 -0.10618 0.00000 -0.00000 -0.00000 -0.00001 -0.10619 D68 3.03030 -0.00000 -0.00000 -0.00000 -0.00001 3.03029 D69 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D70 3.13350 0.00000 -0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 0.00000 -0.00000 0.00000 0.00000 3.13824 D78 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 D79 0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00407 D86 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 0.00000 -0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93299 0.00000 0.00004 0.00000 0.00004 -2.93295 D90 0.21043 0.00000 0.00004 0.00000 0.00004 0.21047 D91 0.22417 0.00000 0.00004 0.00000 0.00004 0.22422 D92 -2.91559 0.00000 0.00004 0.00000 0.00004 -2.91554 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00000 0.00000 -3.11734 D105 3.13161 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12259 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.466769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717597 2.594857 2 9 0 -3.548883 -0.960058 1.777142 3 9 0 -6.994218 -0.946770 -1.385131 4 8 0 -0.814733 0.224335 -1.276507 5 7 0 -2.100900 2.015146 0.698665 6 7 0 1.550644 -1.061466 0.252425 7 7 0 -1.835330 2.723428 -0.423109 8 7 0 -3.641110 3.568938 0.632090 9 7 0 8.615214 1.016001 -1.665443 10 6 0 -1.510279 -0.227865 -0.142812 11 6 0 -0.881165 -1.590432 0.278625 12 6 0 -1.349929 0.812073 0.993765 13 6 0 -2.997594 -0.431976 -0.467436 14 6 0 -0.814170 -2.562912 -0.903308 15 6 0 0.483996 -1.421570 0.894131 16 6 0 -3.942757 -0.784149 0.493860 17 6 0 -3.470354 -0.264276 -1.768850 18 6 0 2.651109 -0.991323 1.079923 19 6 0 -5.287147 -0.962661 0.219547 20 6 0 -4.810683 -0.433996 -2.097303 21 6 0 -3.184559 2.525710 1.303084 22 6 0 2.406350 -1.310041 2.386942 23 6 0 -5.698078 -0.780109 -1.091668 24 6 0 3.944755 -0.575512 0.504434 25 6 0 -2.785579 3.642719 -0.415837 26 6 0 5.143227 -0.716476 1.214012 27 6 0 3.977287 -0.024137 -0.781790 28 6 0 6.345929 -0.306975 0.661216 29 6 0 5.175273 0.386773 -1.344844 30 6 0 6.365643 0.248582 -0.623066 31 6 0 7.609873 0.672948 -1.200409 32 1 0 -1.538169 -2.008882 1.046676 33 1 0 -0.293301 1.071683 1.084134 34 1 0 -1.708871 0.423940 1.946044 35 1 0 -0.148188 -2.172042 -1.673132 36 1 0 -1.807146 -2.710094 -1.334773 37 1 0 -0.434974 -3.531402 -0.568759 38 1 0 -0.996058 1.174852 -1.371523 39 1 0 -2.754132 -0.000349 -2.537220 40 1 0 -5.985244 -1.232240 1.001559 41 1 0 -5.166320 -0.301465 -3.111712 42 1 0 -3.592540 2.113094 2.214435 43 1 0 3.089854 -1.315491 3.222835 44 1 0 -2.856090 4.391357 -1.191401 45 1 0 5.145755 -1.161599 2.203029 46 1 0 3.049094 0.078040 -1.331633 47 1 0 7.270695 -0.420564 1.215376 48 1 0 5.193862 0.815626 -2.340368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605625 4.266513 6.290415 0.000000 5 N 5.066098 3.480173 6.087669 2.960157 0.000000 6 N 2.560480 5.323553 8.701116 3.096115 4.795670 7 N 5.960096 4.620112 6.403902 2.831143 1.352985 8 N 7.148098 4.672415 5.975294 4.776769 2.188824 9 N 9.352007 12.795368 15.734847 9.471109 11.019183 10 C 3.850971 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657719 2.930789 6.372651 2.405412 1.448594 13 C 5.008641 2.370848 4.132818 2.418723 2.855216 14 C 3.924688 4.151217 6.406018 2.812122 5.018028 15 C 1.746906 4.154132 7.832252 3.017842 4.304755 16 C 5.227042 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239150 9.955441 4.363788 5.636116 19 C 6.532825 2.334024 2.342933 4.863088 4.387375 20 C 7.389340 4.108552 2.353286 4.132157 4.599854 21 C 5.930197 3.536671 5.813615 4.191264 1.341758 22 C 1.716892 5.996595 10.135640 5.113760 5.849996 23 C 7.487787 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610668 11.107179 5.144339 6.580211 25 C 7.092848 5.155322 6.302030 4.038606 2.088036 26 C 4.711249 8.713737 12.414756 6.525726 7.759170 27 C 4.967391 8.004206 11.026749 4.823892 6.579877 28 C 6.084898 9.978933 13.511343 7.437213 8.760284 29 C 6.286415 9.363314 12.242405 5.992598 7.731121 30 C 6.763062 10.272275 13.434861 7.210088 8.749290 31 C 8.194842 11.664062 14.694798 8.436885 9.985343 32 H 2.779297 2.382557 6.067144 3.302696 4.078060 33 H 3.339770 3.899621 7.421167 2.561740 2.075120 34 H 3.325774 2.308598 6.396129 3.350247 2.059509 35 H 4.385404 4.993798 6.960773 2.518773 5.193366 36 H 4.793114 3.972441 5.478828 3.098251 5.152578 37 H 3.834863 4.670277 7.097215 3.840662 5.928395 38 H 5.210810 4.581358 6.362342 0.972311 2.492478 39 H 6.448016 4.490700 4.494592 2.324037 3.867801 40 H 6.939631 2.571278 2.606877 5.834842 5.072020 41 H 8.342150 5.191410 2.595902 4.751922 5.411327 42 H 5.804306 3.104415 5.821603 4.844615 2.128883 43 H 2.454331 6.803615 11.093143 6.153124 6.663970 44 H 8.041771 6.158722 6.757014 4.640954 3.128744 45 H 4.446545 8.707395 12.660964 7.039560 8.054119 46 H 4.890847 7.367186 10.095604 3.866989 5.864890 47 H 6.788564 10.847575 14.509558 8.485253 9.696724 48 H 7.106889 9.825606 12.351835 6.130631 7.993005 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609352 10.661735 12.728458 0.000000 10 C 3.196930 2.982340 4.422287 10.314612 0.000000 11 C 2.488813 4.473505 5.861854 10.037635 1.558840 12 C 3.531722 2.428256 3.602863 10.315864 1.548867 13 C 4.647680 3.362944 4.198855 11.763893 1.535951 14 C 3.030249 5.405438 6.924495 10.114483 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505693 4.193469 4.365715 12.868791 2.575219 17 C 5.470968 3.662062 4.526279 12.153631 2.547002 18 C 1.378657 6.015532 7.783866 6.865634 4.403987 19 C 6.838584 5.090707 4.838907 14.168413 3.864707 20 C 6.810391 4.650266 4.984072 13.510873 3.841248 21 C 6.032733 2.199830 1.321740 12.260751 3.532138 22 C 2.313046 6.492851 7.965910 7.770604 4.786517 23 C 7.377650 5.257620 5.110448 14.436951 4.329314 24 C 2.455896 6.719578 8.645121 5.390220 5.504288 25 C 6.432633 1.322165 1.354816 11.766021 4.084403 26 C 3.735012 7.950684 9.791220 4.831918 6.808000 27 C 2.834475 6.439277 8.541032 4.834573 5.528398 28 C 4.871460 8.791593 10.712820 3.509026 7.897641 29 C 4.217416 7.447021 9.579304 3.511681 6.820504 30 C 5.066253 8.568594 10.617688 2.595390 7.904922 31 C 6.467856 9.696418 11.761353 1.159592 9.225354 32 H 3.327041 4.964205 5.975476 10.936028 2.141887 33 H 2.939762 2.716229 4.201006 9.323353 2.162234 34 H 3.962223 3.304016 3.918040 10.953543 2.197181 35 H 2.797710 5.326785 7.104464 9.325283 2.824358 36 H 4.063488 5.509545 6.830682 11.073334 2.769543 37 H 3.273776 6.411327 7.882650 10.187615 3.500153 38 H 3.758194 2.000488 4.091749 9.617077 1.934365 39 H 5.238243 3.568280 4.855004 11.447925 2.707789 40 H 7.574958 5.907518 5.355631 15.011358 4.726909 41 H 7.550671 5.241570 5.596636 13.919702 4.710246 42 H 6.354499 3.227528 2.150735 12.856373 3.920779 43 H 3.355149 7.339156 8.710653 7.736971 5.802735 44 H 7.158018 2.101002 2.148895 11.966978 4.924221 45 H 4.091418 8.409851 10.102220 5.634196 7.118822 46 H 2.460298 5.628597 7.797526 5.654457 4.721733 47 H 5.835838 9.771848 11.632877 3.488634 8.887481 48 H 4.849648 7.531609 9.719721 3.493039 7.131875 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490286 17 C 3.557350 3.645102 1.394742 3.617762 4.905883 18 C 3.671236 4.389530 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828529 20 C 4.735344 4.804603 2.437983 4.682950 6.160974 21 C 4.826775 2.529446 3.452188 6.031665 5.404309 22 C 3.915530 4.533646 6.174227 4.771497 2.436466 23 C 5.073162 5.078432 2.793470 5.202540 6.524792 24 C 4.936655 5.495318 7.011515 5.345920 3.583926 25 C 5.612035 3.472841 4.080533 6.529467 6.168725 26 C 6.158900 6.674283 8.317522 6.586574 4.723125 27 C 5.213667 5.677242 6.993863 5.423856 4.118812 28 C 7.350138 7.783900 9.412274 7.668377 5.971501 29 C 6.574606 6.944656 8.260506 6.690966 5.503744 30 C 7.530687 7.903273 9.389227 7.715747 6.299608 31 C 8.911125 9.225606 10.690016 9.029040 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618511 34 H 2.742822 1.089183 2.866755 4.223811 3.053046 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771365 3.750354 39 H 3.737024 3.885829 2.128282 3.605531 4.927425 40 H 5.167452 5.066105 3.424094 5.669146 6.472902 41 H 5.614123 5.714871 3.422368 5.378885 7.016231 42 H 4.981467 2.865658 3.744833 6.269346 5.554746 43 H 4.951056 5.404346 7.173264 5.815713 3.496370 44 H 6.468624 4.455867 4.879415 7.253571 7.021093 45 H 6.341214 6.895768 8.601039 6.865400 4.848999 46 H 4.563296 5.029681 6.129388 4.699246 3.712490 47 H 8.288481 8.711123 10.405274 8.628066 6.867641 48 H 7.039474 7.344227 8.494959 7.041031 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790907 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490684 4.159625 6.817210 4.214696 4.792366 22 C 6.646164 7.273231 1.367401 8.000511 8.541749 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761992 1.475672 9.244407 9.134919 25 C 4.665166 4.190964 7.298577 5.279307 4.852627 26 C 9.114730 9.126649 2.510811 10.480566 10.494042 27 C 8.058040 7.516602 2.481970 9.365535 8.895334 28 C 10.301105 10.112688 3.780918 11.659908 11.493282 29 C 9.374987 8.680467 3.761655 10.664452 10.047844 30 C 10.420037 9.915779 4.270281 11.745834 11.293783 31 C 11.766773 11.134313 5.706054 13.077638 12.501997 32 H 2.754563 3.834602 4.311216 3.979140 4.803562 33 H 4.136552 4.474145 3.595214 5.461187 5.726722 34 H 2.925503 4.168561 4.665036 4.208030 5.167779 35 H 4.584851 3.832169 4.099936 5.608363 4.993954 36 H 3.407932 2.989432 5.353594 4.192832 3.844906 37 H 4.580513 4.618209 4.323663 5.546480 5.574692 38 H 4.000047 2.889827 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387779 4.640408 7.064537 4.038754 5.153894 43 H 7.562225 8.310132 2.211256 8.906086 9.565530 44 H 5.550388 4.731352 8.028786 6.047009 5.284423 45 H 9.255528 9.529866 2.741098 10.621640 10.869817 46 H 7.277485 6.543053 2.667870 8.542958 7.913566 47 H 11.242521 11.148998 4.656682 12.608923 12.527318 48 H 9.698966 8.749941 4.629152 10.934671 10.085214 21 22 23 24 25 21 C 0.000000 22 C 6.866295 0.000000 23 C 4.793856 8.835344 0.000000 24 C 7.815532 2.539696 9.776176 0.000000 25 C 2.088440 7.703345 5.338615 7.996110 0.000000 26 C 8.937098 3.036211 11.083957 1.399896 9.193745 27 C 7.882922 3.763277 9.709799 1.399801 7.701696 28 C 9.963248 4.416396 12.180088 2.421225 10.007226 29 C 9.026261 4.946952 10.938714 2.420743 8.650978 30 C 10.005085 5.212049 12.116565 2.794832 9.762580 31 C 11.234766 6.624045 13.387485 4.230630 10.839765 32 H 4.831031 4.224207 4.836035 5.693069 5.969553 33 H 3.243687 3.828581 6.113498 4.583713 3.882214 34 H 2.647355 4.487329 5.156666 5.919512 4.135011 35 H 6.336110 4.873696 5.751248 4.903354 6.507540 36 H 6.022392 5.793520 4.350090 6.404958 6.493074 37 H 6.910327 4.663018 5.961820 5.391758 7.550943 38 H 3.710509 5.645984 5.099920 5.567281 3.194697 39 H 4.616728 7.252119 3.371122 7.379536 4.215828 40 H 4.696482 8.505540 2.160668 9.964101 6.001008 41 H 5.604527 9.412638 2.142998 9.806289 5.337814 42 H 1.080399 6.909001 4.871779 8.183125 3.147900 43 H 7.603192 1.079780 9.804556 2.944169 8.505556 44 H 3.132249 8.544224 5.901771 8.590526 1.080246 45 H 9.154250 2.749582 11.339721 2.161279 9.635663 46 H 7.196614 4.020906 8.792441 2.144872 6.898480 47 H 10.862806 5.081888 13.177283 3.404603 10.968125 48 H 9.295003 5.885248 11.078807 3.404178 8.681461 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807303 6.140257 8.074904 7.518567 8.387755 33 H 5.724528 4.787527 6.794037 6.022819 6.923407 34 H 6.984816 6.322518 8.189311 7.630384 8.475190 35 H 6.201076 4.735771 7.148511 5.915619 7.027948 36 H 7.666715 6.401549 8.731070 7.638381 8.720939 37 H 6.497570 5.640420 7.608575 6.886892 7.780721 38 H 6.924805 5.149711 7.760967 6.221504 7.457399 39 H 8.772278 6.956587 9.650654 8.027894 9.321815 40 H 11.142442 10.192737 12.370521 11.518853 12.544985 41 H 11.187980 9.439863 12.114739 10.513993 11.810254 42 H 9.236933 8.417090 10.346130 9.618899 10.521085 43 H 2.934371 4.300250 4.263921 5.301922 5.288485 44 H 9.791070 8.146129 10.496841 8.975692 10.125510 45 H 1.084572 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236400 3.322797 0.000000 34 H 9.838757 2.599350 1.779409 0.000000 35 H 8.276771 3.058763 4.259733 4.719459 0.000000 36 H 10.007161 2.497068 4.737581 4.538236 1.776550 37 H 9.099181 2.478858 4.892905 4.857136 1.774753 38 H 8.622252 4.034567 2.556318 3.475373 3.465769 39 H 10.471532 4.284516 4.507676 4.623012 3.500548 40 H 13.903439 4.514608 6.141099 4.682132 6.489101 41 H 12.955063 5.776759 6.575483 6.169365 5.545288 42 H 11.799544 4.751293 3.639656 2.544304 6.733434 43 H 6.629446 5.160916 4.660298 5.261518 5.932039 44 H 11.106891 6.907167 4.771392 5.186528 7.116390 45 H 4.584847 6.835926 5.985216 7.040304 6.638634 46 H 4.601286 5.572664 4.242035 5.788008 3.924552 47 H 2.673355 8.952502 7.710905 9.048738 8.151747 48 H 2.675252 8.047991 6.473155 8.134769 6.157017 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112134 4.660651 2.414699 0.000000 40 H 5.009891 6.209472 6.026408 4.947787 0.000000 41 H 4.499228 6.267754 4.753826 2.497872 4.296042 42 H 6.248812 7.041074 4.525606 5.267618 4.288048 43 H 6.833544 5.631239 6.633597 8.310234 9.343361 44 H 7.179934 8.307803 3.719955 4.594421 6.798935 45 H 7.953409 6.666582 7.480528 9.285832 11.195878 46 H 5.599712 5.074326 4.191401 5.927649 9.422308 47 H 9.703217 8.499282 8.807758 10.712409 13.282487 48 H 7.902913 7.329328 6.275573 7.992194 11.846293 41 42 43 44 45 41 H 0.000000 42 H 6.055966 0.000000 43 H 10.455580 7.578024 0.000000 44 H 5.572013 4.163240 9.349216 0.000000 45 H 11.632936 9.331750 2.300091 10.314408 0.000000 46 H 8.414615 7.799189 4.763063 7.314067 4.292613 47 H 13.168797 11.199438 4.723369 11.467298 2.457633 48 H 10.448744 9.981509 6.318049 8.883001 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520455888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098714034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000148 -0.000001753 -0.000001115 2 9 0.000000079 -0.000001202 -0.000000426 3 9 -0.000000027 0.000000889 -0.000000268 4 8 -0.000000017 0.000000818 0.000000256 5 7 0.000000012 -0.000000515 0.000001612 6 7 -0.000000085 -0.000000152 -0.000000759 7 7 0.000000085 0.000000373 0.000001800 8 7 0.000000094 -0.000000600 0.000002603 9 7 -0.000000007 0.000001142 0.000000364 10 6 -0.000000018 0.000000071 -0.000000094 11 6 0.000000022 -0.000000239 -0.000000975 12 6 0.000000059 -0.000000753 0.000000663 13 6 0.000000004 0.000000315 -0.000000120 14 6 -0.000000026 0.000000593 -0.000001612 15 6 0.000000109 -0.000000576 -0.000000890 16 6 -0.000000008 -0.000000363 -0.000000239 17 6 -0.000000072 0.000001149 0.000000013 18 6 -0.000000060 -0.000000732 -0.000000716 19 6 0.000000033 -0.000000174 -0.000000326 20 6 -0.000000073 0.000001366 -0.000000023 21 6 -0.000000141 -0.000000732 0.000001870 22 6 0.000000082 -0.000001659 -0.000000777 23 6 -0.000000086 0.000000699 -0.000000270 24 6 0.000000081 -0.000000328 -0.000000459 25 6 -0.000000112 0.000000257 0.000002656 26 6 0.000000217 -0.000000783 -0.000000556 27 6 -0.000000006 0.000000551 -0.000000261 28 6 0.000000017 -0.000000292 -0.000000622 29 6 0.000000247 0.000000843 0.000000212 30 6 0.000000128 0.000000477 -0.000000124 31 6 -0.000000518 0.000000639 0.000000416 32 1 0.000000040 -0.000000720 -0.000001193 33 1 0.000000087 -0.000000727 0.000000785 34 1 0.000000064 -0.000001318 0.000000450 35 1 -0.000000070 0.000001094 -0.000001363 36 1 -0.000000040 0.000000871 -0.000001658 37 1 -0.000000018 0.000000373 -0.000002265 38 1 -0.000000083 0.000000898 0.000000895 39 1 -0.000000101 0.000001661 0.000000183 40 1 0.000000038 -0.000000693 -0.000000510 41 1 -0.000000124 0.000002035 0.000000082 42 1 0.000000119 -0.000001498 0.000001589 43 1 0.000000148 -0.000002164 -0.000000944 44 1 -0.000000048 0.000000749 0.000003102 45 1 0.000000062 -0.000001424 -0.000000891 46 1 -0.000000089 0.000000815 -0.000000030 47 1 -0.000000019 -0.000000755 -0.000000486 48 1 -0.000000129 0.000001473 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000072 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 17 111 DE= -6.23D-11 DEPred=-3.47D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00291 0.00323 0.00572 0.00604 Eigenvalues --- 0.00951 0.01098 0.01292 0.01510 0.01630 Eigenvalues --- 0.01800 0.01867 0.02009 0.02100 0.02109 Eigenvalues --- 0.02153 0.02164 0.02180 0.02205 0.02209 Eigenvalues --- 0.02215 0.02225 0.02241 0.02264 0.02276 Eigenvalues --- 0.02281 0.02288 0.02339 0.02373 0.02510 Eigenvalues --- 0.02530 0.02811 0.02952 0.03322 0.03876 Eigenvalues --- 0.04932 0.05139 0.05252 0.05569 0.05633 Eigenvalues --- 0.05695 0.05796 0.06209 0.06364 0.06914 Eigenvalues --- 0.08036 0.08182 0.08361 0.09388 0.12510 Eigenvalues --- 0.14309 0.14864 0.15609 0.15967 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16016 Eigenvalues --- 0.16028 0.16096 0.16122 0.16357 0.17114 Eigenvalues --- 0.18020 0.19566 0.20495 0.21939 0.22284 Eigenvalues --- 0.22815 0.22995 0.23374 0.24027 0.24160 Eigenvalues --- 0.24505 0.24709 0.24807 0.24977 0.25155 Eigenvalues --- 0.25312 0.25748 0.25928 0.27010 0.27457 Eigenvalues --- 0.28718 0.29702 0.29835 0.31360 0.31648 Eigenvalues --- 0.32471 0.32699 0.33196 0.34242 0.34518 Eigenvalues --- 0.34574 0.34708 0.34886 0.34912 0.35125 Eigenvalues --- 0.35462 0.35496 0.35506 0.35626 0.35666 Eigenvalues --- 0.35751 0.35804 0.35984 0.36082 0.36309 Eigenvalues --- 0.36870 0.40133 0.41028 0.42185 0.42594 Eigenvalues --- 0.43047 0.43594 0.44980 0.45895 0.46573 Eigenvalues --- 0.46831 0.47154 0.47493 0.47759 0.47937 Eigenvalues --- 0.48131 0.48944 0.50363 0.50724 0.52358 Eigenvalues --- 0.52863 0.53634 0.54986 0.56536 0.61229 Eigenvalues --- 0.63529 0.65339 1.27866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.16544530D-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: 0.48129 0.51871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 0.00000 1.87520 A10 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 -0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 -0.00000 0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 0.00000 -0.00000 0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 -0.00000 0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 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-3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000013 0.000004 NO Predicted change in Energy=-2.474229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717599 2.594856 2 9 0 -3.548884 -0.960060 1.777140 3 9 0 -6.994216 -0.946764 -1.385136 4 8 0 -0.814731 0.224341 -1.276502 5 7 0 -2.100902 2.015146 0.698673 6 7 0 1.550645 -1.061465 0.252425 7 7 0 -1.835330 2.723433 -0.423098 8 7 0 -3.641123 3.568927 0.632092 9 7 0 8.615215 1.015995 -1.665449 10 6 0 -1.510278 -0.227862 -0.142809 11 6 0 -0.881165 -1.590430 0.278625 12 6 0 -1.349930 0.812073 0.993770 13 6 0 -2.997592 -0.431973 -0.467435 14 6 0 -0.814170 -2.562908 -0.903310 15 6 0 0.483997 -1.421570 0.894131 16 6 0 -3.942757 -0.784148 0.493859 17 6 0 -3.470351 -0.264270 -1.768850 18 6 0 2.651110 -0.991324 1.079923 19 6 0 -5.287146 -0.962659 0.219544 20 6 0 -4.810680 -0.433989 -2.097305 21 6 0 -3.184570 2.525700 1.303086 22 6 0 2.406352 -1.310043 2.386941 23 6 0 -5.698076 -0.780104 -1.091672 24 6 0 3.944756 -0.575513 0.504432 25 6 0 -2.785585 3.642717 -0.415829 26 6 0 5.143226 -0.716456 1.214019 27 6 0 3.977291 -0.024160 -0.781800 28 6 0 6.345928 -0.306957 0.661221 29 6 0 5.175277 0.386748 -1.344856 30 6 0 6.365644 0.248578 -0.623070 31 6 0 7.609874 0.672942 -1.200414 32 1 0 -1.538169 -2.008881 1.046675 33 1 0 -0.293302 1.071684 1.084140 34 1 0 -1.708870 0.423937 1.946048 35 1 0 -0.148187 -2.172037 -1.673134 36 1 0 -1.807146 -2.710089 -1.334776 37 1 0 -0.434974 -3.531399 -0.568763 38 1 0 -0.996055 1.174859 -1.371515 39 1 0 -2.754128 -0.000340 -2.537218 40 1 0 -5.985245 -1.232240 1.001554 41 1 0 -5.166316 -0.301455 -3.111713 42 1 0 -3.592554 2.113078 2.214433 43 1 0 3.089855 -1.315497 3.222834 44 1 0 -2.856097 4.391357 -1.191391 45 1 0 5.145753 -1.161562 2.203044 46 1 0 3.049100 0.078002 -1.331649 47 1 0 7.270691 -0.420529 1.215389 48 1 0 5.193868 0.815584 -2.340387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605624 4.266513 6.290415 0.000000 5 N 5.066098 3.480171 6.087667 2.960158 0.000000 6 N 2.560480 5.323555 8.701116 3.096114 4.795672 7 N 5.960095 4.620112 6.403902 2.831145 1.352985 8 N 7.148100 4.672405 5.975274 4.776764 2.188824 9 N 9.352008 12.795371 15.734844 9.471107 11.019190 10 C 3.850970 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368030 2.390864 3.829409 12 C 3.657719 2.930789 6.372650 2.405412 1.448594 13 C 5.008642 2.370848 4.132818 2.418723 2.855214 14 C 3.924688 4.151216 6.406017 2.812123 5.018028 15 C 1.746906 4.154133 7.832252 3.017841 4.304755 16 C 5.227044 1.353844 3.587265 3.733066 3.357145 17 C 6.243276 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239152 9.955442 4.363787 5.636119 19 C 6.532827 2.334025 2.342933 4.863088 4.387373 20 C 7.389341 4.108552 2.353286 4.132157 4.599853 21 C 5.930198 3.536662 5.813600 4.191260 1.341758 22 C 1.716892 5.996597 10.135641 5.113759 5.849997 23 C 7.487789 3.589080 1.339357 4.989001 4.894733 24 C 3.983822 7.610670 11.107178 5.144338 6.580215 25 C 7.092848 5.155317 6.302021 4.038604 2.088036 26 C 4.711249 8.713737 12.414755 6.525722 7.759164 27 C 4.967393 8.004211 11.026748 4.823894 6.579894 28 C 6.084898 9.978933 13.511342 7.437209 8.760280 29 C 6.286416 9.363319 12.242403 5.992599 7.731137 30 C 6.763063 10.272277 13.434860 7.210087 8.749296 31 C 8.194843 11.664064 14.694795 8.436883 9.985350 32 H 2.779297 2.382557 6.067145 3.302696 4.078059 33 H 3.339771 3.899622 7.421166 2.561739 2.075120 34 H 3.325774 2.308599 6.396131 3.350247 2.059509 35 H 4.385404 4.993797 6.960772 2.518774 5.193367 36 H 4.793114 3.972439 5.478827 3.098252 5.152577 37 H 3.834864 4.670275 7.097214 3.840663 5.928395 38 H 5.210808 4.581358 6.362342 0.972311 2.492478 39 H 6.448016 4.490700 4.494592 2.324037 3.867800 40 H 6.939633 2.571278 2.606877 5.834842 5.072018 41 H 8.342151 5.191410 2.595902 4.751922 5.411326 42 H 5.804308 3.104402 5.821584 4.844611 2.128883 43 H 2.454331 6.803618 11.093144 6.153123 6.663972 44 H 8.041771 6.158717 6.757004 4.640952 3.128744 45 H 4.446545 8.707394 12.660964 7.039555 8.054105 46 H 4.890848 7.367193 10.095603 3.866995 5.864918 47 H 6.788564 10.847574 14.509557 8.485248 9.696715 48 H 7.106890 9.825612 12.351832 6.130634 7.993029 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609351 10.661739 12.728471 0.000000 10 C 3.196930 2.982342 4.422282 10.314612 0.000000 11 C 2.488813 4.473506 5.861849 10.037634 1.558840 12 C 3.531724 2.428256 3.602863 10.315868 1.548867 13 C 4.647680 3.362946 4.198844 11.763891 1.535951 14 C 3.030248 5.405440 6.924487 10.114480 2.552522 15 C 1.295839 4.929038 6.479995 8.866221 2.545058 16 C 5.505694 4.193469 4.365702 12.868791 2.575219 17 C 5.470967 3.662064 4.526266 12.153628 2.547002 18 C 1.378657 6.015533 7.783871 6.865634 4.403987 19 C 6.838585 5.090707 4.838890 14.168413 3.864707 20 C 6.810390 4.650267 4.984055 13.510870 3.841248 21 C 6.032736 2.199831 1.321740 12.260764 3.532133 22 C 2.313046 6.492851 7.965915 7.770605 4.786517 23 C 7.377650 5.257620 5.110429 14.436949 4.329314 24 C 2.455896 6.719580 8.645129 5.390220 5.504288 25 C 6.432635 1.322165 1.354816 11.766030 4.084401 26 C 3.735014 7.950675 9.791217 4.831918 6.807997 27 C 2.834473 6.439293 8.541054 4.834573 5.528401 28 C 4.871461 8.791586 10.712820 3.509025 7.897639 29 C 4.217415 7.447036 9.579327 3.511681 6.820507 30 C 5.066253 8.568598 10.617699 2.595390 7.904923 31 C 6.467856 9.696422 11.761366 1.159592 9.225354 32 H 3.327041 4.964205 5.975470 10.936027 2.141887 33 H 2.939765 2.716227 4.201009 9.323358 2.162234 34 H 3.962224 3.304016 3.918040 10.953547 2.197181 35 H 2.797709 5.326787 7.104458 9.325279 2.824358 36 H 4.063487 5.509547 6.830672 11.073331 2.769542 37 H 3.273775 6.411328 7.882643 10.187612 3.500153 38 H 3.758192 2.000490 4.091746 9.617076 1.934365 39 H 5.238241 3.568282 4.854993 11.447921 2.707789 40 H 7.574959 5.907518 5.355615 15.011359 4.726909 41 H 7.550670 5.241571 5.596619 13.919697 4.710246 42 H 6.354502 3.227528 2.150735 12.856387 3.920773 43 H 3.355150 7.339157 8.710661 7.736974 5.802735 44 H 7.158020 2.101002 2.148895 11.966987 4.924219 45 H 4.091422 8.409835 10.102208 5.634195 7.118819 46 H 2.460294 5.628626 7.797559 5.654457 4.721740 47 H 5.835840 9.771835 11.632871 3.488634 8.887477 48 H 4.849645 7.531634 9.719753 3.493039 7.131879 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645102 1.394742 3.617762 4.905882 18 C 3.671236 4.389531 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826771 2.529446 3.452178 6.031659 5.404310 22 C 3.915530 4.533647 6.174228 4.771497 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524793 24 C 4.936654 5.495321 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080528 6.529464 6.168725 26 C 6.158902 6.674278 8.317520 6.586580 4.723127 27 C 5.213664 5.677255 6.993864 5.423846 4.118811 28 C 7.350139 7.783896 9.412272 7.668381 5.971502 29 C 6.574604 6.944667 8.260507 6.690958 5.503743 30 C 7.530687 7.903277 9.389226 7.715745 6.299608 31 C 8.911125 9.225610 10.690015 9.029037 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175107 2.618513 34 H 2.742822 1.089183 2.866756 4.223811 3.053047 35 H 2.164460 4.178693 3.549738 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418970 2.721290 3.771366 3.750353 39 H 3.737024 3.885829 2.128282 3.605531 4.927424 40 H 5.167452 5.066105 3.424095 5.669145 6.472903 41 H 5.614123 5.714871 3.422368 5.378885 7.016231 42 H 4.981461 2.865658 3.744820 6.269337 5.554746 43 H 4.951056 5.404347 7.173264 5.815713 3.496370 44 H 6.468622 4.455866 4.879410 7.253569 7.021093 45 H 6.341219 6.895757 8.601037 6.865412 4.849002 46 H 4.563292 5.029702 6.129391 4.699228 3.712488 47 H 8.288483 8.711115 10.405272 8.628074 6.867642 48 H 7.039471 7.344243 8.494961 7.041017 6.135947 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159614 6.817215 4.214681 4.792353 22 C 6.646165 7.273230 1.367401 8.000513 8.541749 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475672 9.244407 9.134918 25 C 4.665159 4.190957 7.298580 5.279299 4.852618 26 C 9.114730 9.126647 2.510812 10.480566 10.494041 27 C 8.058043 7.516601 2.481970 9.365536 8.895333 28 C 10.301105 10.112685 3.780919 11.659907 11.493280 29 C 9.374989 8.680466 3.761656 10.664453 10.047842 30 C 10.420038 9.915777 4.270281 11.745834 11.293781 31 C 11.766773 11.134310 5.706054 13.077637 12.501994 32 H 2.754564 3.834603 4.311216 3.979141 4.803564 33 H 4.136553 4.474144 3.595217 5.461187 5.726722 34 H 2.925504 4.168562 4.665037 4.208031 5.167781 35 H 4.584850 3.832168 4.099935 5.608362 4.993953 36 H 3.407930 2.989432 5.353594 4.192830 3.844905 37 H 4.580512 4.618209 4.323663 5.546478 5.574691 38 H 4.000048 2.889828 4.899358 5.051130 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387763 4.640394 7.064543 4.038736 5.153878 43 H 7.562227 8.310132 2.211256 8.906088 9.565531 44 H 5.550383 4.731345 8.028789 6.047002 5.284414 45 H 9.255527 9.529865 2.741099 10.621639 10.869817 46 H 7.277490 6.543053 2.667871 8.542961 7.913565 47 H 11.242520 11.148995 4.656682 12.608922 12.527316 48 H 9.698970 8.749939 4.629152 10.934672 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793841 8.835346 0.000000 24 C 7.815540 2.539697 9.776176 0.000000 25 C 2.088440 7.703348 5.338606 7.996114 0.000000 26 C 8.937096 3.036210 11.083956 1.399896 9.193739 27 C 7.882943 3.763279 9.709799 1.399801 7.701715 28 C 9.963248 4.416395 12.180087 2.421225 10.007222 29 C 9.026281 4.946955 10.938714 2.420743 8.650998 30 C 10.005096 5.212050 12.116564 2.794832 9.762588 31 C 11.234778 6.624046 13.387482 4.230630 10.839774 32 H 4.831025 4.224207 4.836036 5.693069 5.969550 33 H 3.243690 3.828583 6.113498 4.583717 3.882215 34 H 2.647356 4.487330 5.156667 5.919515 4.135011 35 H 6.336105 4.873696 5.751247 4.903353 6.507538 36 H 6.022382 5.793519 4.350089 6.404957 6.493069 37 H 6.910321 4.663018 5.961819 5.391757 7.550940 38 H 3.710506 5.645981 5.099921 5.567279 3.194696 39 H 4.616719 7.252118 3.371122 7.379534 4.215822 40 H 4.696468 8.505542 2.160668 9.964103 6.001000 41 H 5.604514 9.412638 2.142998 9.806287 5.337805 42 H 1.080399 6.909008 4.871761 8.183133 3.147900 43 H 7.603199 1.079780 9.804557 2.944170 8.505560 44 H 3.132249 8.544225 5.901762 8.590531 1.080246 45 H 9.154239 2.749579 11.339722 2.161279 9.635648 46 H 7.196645 4.020909 8.792441 2.144872 6.898513 47 H 10.862801 5.081886 13.177281 3.404603 10.968115 48 H 9.295031 5.885250 11.078806 3.404178 8.681491 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807305 6.140255 8.074905 7.518565 8.387755 33 H 5.724522 4.787543 6.794033 6.022833 6.923412 34 H 6.984811 6.322530 8.189308 7.630395 8.475194 35 H 6.201082 4.735760 7.148515 5.915608 7.027945 36 H 7.666720 6.401540 8.731074 7.638372 8.720937 37 H 6.497579 5.640407 7.608582 6.886880 7.780719 38 H 6.924798 5.149717 7.760961 6.221509 7.457398 39 H 8.772275 6.956584 9.650650 8.027891 9.321812 40 H 11.142443 10.192739 12.370521 11.518855 12.544986 41 H 11.187978 9.439860 12.114736 10.513989 11.810250 42 H 9.236934 8.417111 10.346132 9.618920 10.521098 43 H 2.934368 4.300255 4.263921 5.301926 5.288488 44 H 9.791063 8.146149 10.496837 8.975712 10.125518 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236405 3.322797 0.000000 34 H 9.838761 2.599349 1.779409 0.000000 35 H 8.276767 3.058763 4.259735 4.719459 0.000000 36 H 10.007158 2.497069 4.737582 4.538236 1.776550 37 H 9.099178 2.478858 4.892906 4.857136 1.774753 38 H 8.622251 4.034567 2.556315 3.475373 3.465770 39 H 10.471528 4.284517 4.507675 4.623013 3.500548 40 H 13.903439 4.514609 6.141099 4.682133 6.489100 41 H 12.955059 5.776760 6.575482 6.169366 5.545287 42 H 11.799557 4.751284 3.639660 2.544305 6.733427 43 H 6.629448 5.160916 4.660300 5.261519 5.932039 44 H 11.106900 6.907164 4.771392 5.186528 7.116388 45 H 4.584847 6.835931 5.985203 7.040292 6.638646 46 H 4.601286 5.572661 4.242062 5.788027 3.924530 47 H 2.673355 8.952505 7.710896 9.048730 8.151755 48 H 2.675251 8.047988 6.473176 8.134784 6.157001 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807087 0.000000 39 H 3.112134 4.660651 2.414700 0.000000 40 H 5.009889 6.209471 6.026408 4.947787 0.000000 41 H 4.499228 6.267754 4.753827 2.497872 4.296042 42 H 6.248800 7.041066 4.525604 5.267607 4.288029 43 H 6.833544 5.631239 6.633595 8.310234 9.343364 44 H 7.179929 8.307801 3.719954 4.594415 6.798927 45 H 7.953421 6.666600 7.480517 9.285830 11.195878 46 H 5.599695 5.074303 4.191416 5.927647 9.422312 47 H 9.703224 8.499294 8.807748 10.712405 13.282486 48 H 7.902899 7.329309 6.275583 7.992191 11.846295 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455580 7.578033 0.000000 44 H 5.572004 4.163240 9.349219 0.000000 45 H 11.632936 9.331742 2.300083 10.314392 0.000000 46 H 8.414612 7.799218 4.763068 7.314099 4.292613 47 H 13.168795 11.199435 4.723367 11.467287 2.457632 48 H 10.448739 9.981537 6.318054 8.883033 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522872962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101130822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2273 1743. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000105 -0.000001726 -0.000001102 2 9 0.000000070 -0.000001209 -0.000000389 3 9 -0.000000045 0.000000891 -0.000000278 4 8 -0.000000052 0.000000822 0.000000283 5 7 0.000000078 -0.000000459 0.000001329 6 7 0.000000071 -0.000000211 -0.000000688 7 7 -0.000000172 0.000000225 0.000002054 8 7 -0.000000062 -0.000000311 0.000002574 9 7 -0.000000049 0.000001115 0.000000378 10 6 0.000000009 0.000000085 -0.000000006 11 6 0.000000037 -0.000000228 -0.000000980 12 6 0.000000065 -0.000000662 0.000000693 13 6 0.000000011 0.000000287 -0.000000072 14 6 -0.000000032 0.000000601 -0.000001579 15 6 -0.000000048 -0.000000618 -0.000000898 16 6 0.000000027 -0.000000360 -0.000000338 17 6 -0.000000097 0.000001164 0.000000021 18 6 0.000000165 -0.000000710 -0.000000669 19 6 -0.000000040 -0.000000179 -0.000000404 20 6 -0.000000091 0.000001365 -0.000000008 21 6 0.000000123 -0.000000950 0.000001904 22 6 0.000000096 -0.000001550 -0.000000993 23 6 -0.000000016 0.000000687 -0.000000197 24 6 -0.000000013 -0.000000351 -0.000000487 25 6 0.000000116 0.000000186 0.000002569 26 6 -0.000000059 -0.000000839 -0.000000657 27 6 -0.000000058 0.000000498 0.000000006 28 6 0.000000050 -0.000000495 -0.000000358 29 6 -0.000000163 0.000000937 0.000000082 30 6 -0.000000022 0.000000400 -0.000000001 31 6 0.000000040 0.000000849 0.000000162 32 1 0.000000055 -0.000000720 -0.000001220 33 1 0.000000013 -0.000000743 0.000000802 34 1 0.000000075 -0.000001313 0.000000413 35 1 -0.000000057 0.000001098 -0.000001382 36 1 -0.000000050 0.000000862 -0.000001664 37 1 -0.000000003 0.000000355 -0.000002272 38 1 -0.000000069 0.000000905 0.000000865 39 1 -0.000000105 0.000001664 0.000000172 40 1 0.000000055 -0.000000698 -0.000000507 41 1 -0.000000119 0.000002039 0.000000085 42 1 0.000000059 -0.000001522 0.000001649 43 1 0.000000130 -0.000002143 -0.000000942 44 1 -0.000000078 0.000000787 0.000003111 45 1 0.000000107 -0.000001496 -0.000000938 46 1 -0.000000043 0.000000913 0.000000006 47 1 0.000000075 -0.000000833 -0.000000523 48 1 -0.000000090 0.000001592 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000045 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 17 112 DE= 4.32D-11 DEPred=-2.47D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00317 0.00406 0.00450 0.00611 Eigenvalues --- 0.00876 0.01093 0.01258 0.01506 0.01614 Eigenvalues --- 0.01802 0.01870 0.02009 0.02101 0.02109 Eigenvalues --- 0.02153 0.02165 0.02187 0.02207 0.02212 Eigenvalues --- 0.02215 0.02227 0.02241 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02343 0.02375 0.02522 Eigenvalues --- 0.02541 0.02792 0.02945 0.03308 0.03877 Eigenvalues --- 0.04919 0.05080 0.05265 0.05535 0.05633 Eigenvalues --- 0.05696 0.05902 0.06107 0.06393 0.06959 Eigenvalues --- 0.08052 0.08174 0.08377 0.09386 0.12504 Eigenvalues --- 0.14508 0.15407 0.15718 0.15980 0.15999 Eigenvalues --- 0.16000 0.16004 0.16010 0.16014 0.16021 Eigenvalues --- 0.16029 0.16095 0.16121 0.16364 0.17139 Eigenvalues --- 0.17856 0.19522 0.20828 0.22015 0.22360 Eigenvalues --- 0.22795 0.23331 0.23478 0.24062 0.24325 Eigenvalues --- 0.24456 0.24704 0.24775 0.24983 0.25178 Eigenvalues --- 0.25276 0.25752 0.25933 0.27054 0.27463 Eigenvalues --- 0.29158 0.29821 0.29963 0.31437 0.31657 Eigenvalues --- 0.32492 0.32956 0.33142 0.34235 0.34518 Eigenvalues --- 0.34573 0.34719 0.34887 0.34931 0.35160 Eigenvalues --- 0.35486 0.35506 0.35536 0.35624 0.35662 Eigenvalues --- 0.35742 0.35831 0.35994 0.36113 0.36308 Eigenvalues --- 0.36860 0.40232 0.40932 0.42266 0.42538 Eigenvalues --- 0.43353 0.43994 0.45184 0.46084 0.46537 Eigenvalues --- 0.46798 0.47129 0.47650 0.47747 0.48016 Eigenvalues --- 0.48189 0.48948 0.50407 0.50534 0.52605 Eigenvalues --- 0.52925 0.53633 0.54878 0.56635 0.61248 Eigenvalues --- 0.63510 0.65201 1.28059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.20112682D-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: 0.59818 0.40182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 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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 0.000005 0.000004 NO Predicted change in Energy=-7.054630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717598 2.594857 2 9 0 -3.548884 -0.960059 1.777141 3 9 0 -6.994216 -0.946767 -1.385136 4 8 0 -0.814731 0.224339 -1.276503 5 7 0 -2.100902 2.015146 0.698670 6 7 0 1.550645 -1.061465 0.252425 7 7 0 -1.835331 2.723431 -0.423102 8 7 0 -3.641118 3.568932 0.632092 9 7 0 8.615215 1.015996 -1.665447 10 6 0 -1.510279 -0.227863 -0.142810 11 6 0 -0.881165 -1.590430 0.278626 12 6 0 -1.349930 0.812073 0.993769 13 6 0 -2.997593 -0.431974 -0.467435 14 6 0 -0.814170 -2.562910 -0.903309 15 6 0 0.483997 -1.421569 0.894131 16 6 0 -3.942758 -0.784148 0.493859 17 6 0 -3.470352 -0.264273 -1.768850 18 6 0 2.651110 -0.991324 1.079923 19 6 0 -5.287147 -0.962660 0.219544 20 6 0 -4.810680 -0.433993 -2.097305 21 6 0 -3.184566 2.525704 1.303086 22 6 0 2.406352 -1.310042 2.386941 23 6 0 -5.698076 -0.780107 -1.091672 24 6 0 3.944756 -0.575513 0.504433 25 6 0 -2.785583 3.642718 -0.415831 26 6 0 5.143227 -0.716464 1.214016 27 6 0 3.977290 -0.024151 -0.781796 28 6 0 6.345928 -0.306965 0.661219 29 6 0 5.175276 0.386757 -1.344852 30 6 0 6.365644 0.248579 -0.623069 31 6 0 7.609873 0.672943 -1.200413 32 1 0 -1.538169 -2.008881 1.046676 33 1 0 -0.293302 1.071684 1.084138 34 1 0 -1.708872 0.423939 1.946047 35 1 0 -0.148188 -2.172038 -1.673133 36 1 0 -1.807146 -2.710091 -1.334774 37 1 0 -0.434973 -3.531399 -0.568761 38 1 0 -0.996057 1.174856 -1.371518 39 1 0 -2.754129 -0.000344 -2.537219 40 1 0 -5.985245 -1.232240 1.001555 41 1 0 -5.166317 -0.301460 -3.111714 42 1 0 -3.592549 2.113085 2.214435 43 1 0 3.089855 -1.315494 3.222835 44 1 0 -2.856094 4.391357 -1.191395 45 1 0 5.145754 -1.161577 2.203038 46 1 0 3.049098 0.078017 -1.331643 47 1 0 7.270693 -0.420543 1.215383 48 1 0 5.193865 0.815600 -2.340380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605624 4.266513 6.290415 0.000000 5 N 5.066098 3.480172 6.087668 2.960158 0.000000 6 N 2.560480 5.323555 8.701116 3.096114 4.795672 7 N 5.960095 4.620112 6.403902 2.831144 1.352985 8 N 7.148099 4.672409 5.975283 4.776766 2.188824 9 N 9.352008 12.795371 15.734845 9.471108 11.019188 10 C 3.850970 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368030 2.390864 3.829409 12 C 3.657719 2.930789 6.372650 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418723 2.855215 14 C 3.924688 4.151217 6.406017 2.812122 5.018028 15 C 1.746906 4.154134 7.832252 3.017841 4.304755 16 C 5.227044 1.353844 3.587265 3.733066 3.357146 17 C 6.243276 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239152 9.955442 4.363787 5.636118 19 C 6.532827 2.334025 2.342933 4.863088 4.387374 20 C 7.389341 4.108552 2.353285 4.132157 4.599854 21 C 5.930198 3.536665 5.813607 4.191262 1.341758 22 C 1.716892 5.996597 10.135641 5.113759 5.849997 23 C 7.487789 3.589080 1.339357 4.989001 4.894734 24 C 3.983821 7.610670 11.107178 5.144338 6.580214 25 C 7.092849 5.155319 6.302025 4.038605 2.088036 26 C 4.711249 8.713738 12.414755 6.525723 7.759167 27 C 4.967392 8.004210 11.026748 4.823893 6.579888 28 C 6.084898 9.978934 13.511342 7.437211 8.760282 29 C 6.286415 9.363318 12.242404 5.992599 7.731131 30 C 6.763063 10.272277 13.434860 7.210087 8.749294 31 C 8.194842 11.664064 14.694796 8.436883 9.985348 32 H 2.779297 2.382558 6.067145 3.302696 4.078060 33 H 3.339770 3.899621 7.421166 2.561740 2.075120 34 H 3.325775 2.308598 6.396130 3.350247 2.059509 35 H 4.385404 4.993798 6.960771 2.518774 5.193366 36 H 4.793114 3.972440 5.478827 3.098252 5.152577 37 H 3.834864 4.670277 7.097215 3.840663 5.928395 38 H 5.210809 4.581358 6.362341 0.972311 2.492478 39 H 6.448016 4.490700 4.494592 2.324037 3.867801 40 H 6.939633 2.571278 2.606877 5.834842 5.072019 41 H 8.342150 5.191410 2.595902 4.751921 5.411327 42 H 5.804308 3.104407 5.821593 4.844613 2.128883 43 H 2.454331 6.803618 11.093144 6.153123 6.663972 44 H 8.041771 6.158719 6.757008 4.640953 3.128744 45 H 4.446545 8.707395 12.660964 7.039557 8.054112 46 H 4.890847 7.367191 10.095603 3.866992 5.864907 47 H 6.788564 10.847576 14.509557 8.485250 9.696719 48 H 7.106889 9.825610 12.351833 6.130633 7.993020 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609351 10.661738 12.728467 0.000000 10 C 3.196930 2.982341 4.422284 10.314612 0.000000 11 C 2.488813 4.473506 5.861851 10.037634 1.558840 12 C 3.531724 2.428256 3.602863 10.315868 1.548867 13 C 4.647680 3.362945 4.198849 11.763892 1.535951 14 C 3.030248 5.405439 6.924491 10.114480 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505694 4.193469 4.365708 12.868791 2.575219 17 C 5.470967 3.662063 4.526272 12.153629 2.547002 18 C 1.378657 6.015533 7.783869 6.865634 4.403987 19 C 6.838585 5.090707 4.838898 14.168413 3.864707 20 C 6.810390 4.650267 4.984063 13.510870 3.841248 21 C 6.032735 2.199831 1.321740 12.260760 3.532136 22 C 2.313046 6.492852 7.965913 7.770604 4.786517 23 C 7.377650 5.257620 5.110438 14.436949 4.329314 24 C 2.455896 6.719580 8.645126 5.390219 5.504288 25 C 6.432635 1.322165 1.354816 11.766027 4.084402 26 C 3.735013 7.950679 9.791219 4.831918 6.807999 27 C 2.834473 6.439288 8.541046 4.834573 5.528400 28 C 4.871460 8.791590 10.712821 3.509025 7.897640 29 C 4.217415 7.447031 9.579319 3.511681 6.820506 30 C 5.066253 8.568598 10.617695 2.595390 7.904923 31 C 6.467856 9.696422 11.761362 1.159592 9.225354 32 H 3.327041 4.964205 5.975473 10.936027 2.141887 33 H 2.939764 2.716228 4.201008 9.323357 2.162234 34 H 3.962225 3.304016 3.918040 10.953546 2.197181 35 H 2.797710 5.326786 7.104461 9.325280 2.824358 36 H 4.063487 5.509546 6.830677 11.073331 2.769543 37 H 3.273775 6.411328 7.882647 10.187612 3.500153 38 H 3.758193 2.000489 4.091748 9.617077 1.934365 39 H 5.238241 3.568281 4.854999 11.447921 2.707789 40 H 7.574959 5.907518 5.355622 15.011359 4.726909 41 H 7.550670 5.241571 5.596628 13.919698 4.710246 42 H 6.354502 3.227528 2.150735 12.856383 3.920776 43 H 3.355149 7.339157 8.710658 7.736973 5.802735 44 H 7.158020 2.101002 2.148895 11.966985 4.924220 45 H 4.091420 8.409842 10.102213 5.634195 7.118820 46 H 2.460296 5.628615 7.797546 5.654457 4.721737 47 H 5.835839 9.771841 11.632874 3.488634 8.887479 48 H 4.849646 7.531625 9.719741 3.493039 7.131878 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671236 4.389531 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826773 2.529446 3.452182 6.031662 5.404310 22 C 3.915530 4.533647 6.174228 4.771497 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524792 24 C 4.936654 5.495320 7.011515 5.345919 3.583926 25 C 5.612034 3.472841 4.080530 6.529466 6.168725 26 C 6.158901 6.674281 8.317521 6.586577 4.723126 27 C 5.213665 5.677250 6.993864 5.423850 4.118811 28 C 7.350139 7.783899 9.412273 7.668379 5.971502 29 C 6.574604 6.944664 8.260506 6.690961 5.503743 30 C 7.530687 7.903276 9.389227 7.715745 6.299608 31 C 8.911125 9.225609 10.690016 9.029037 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742822 1.089183 2.866755 4.223811 3.053047 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771365 3.750354 39 H 3.737024 3.885830 2.128282 3.605530 4.927424 40 H 5.167452 5.066105 3.424095 5.669145 6.472903 41 H 5.614123 5.714871 3.422368 5.378884 7.016230 42 H 4.981464 2.865658 3.744826 6.269341 5.554746 43 H 4.951056 5.404347 7.173264 5.815713 3.496370 44 H 6.468623 4.455866 4.879412 7.253570 7.021093 45 H 6.341217 6.895763 8.601038 6.865407 4.849001 46 H 4.563294 5.029694 6.129390 4.699234 3.712489 47 H 8.288482 8.711119 10.405273 8.628070 6.867641 48 H 7.039472 7.344237 8.494960 7.041022 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159620 6.817214 4.214688 4.792359 22 C 6.646165 7.273230 1.367401 8.000513 8.541749 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761991 1.475672 9.244408 9.134918 25 C 4.665162 4.190960 7.298579 5.279302 4.852622 26 C 9.114731 9.126648 2.510811 10.480567 10.494041 27 C 8.058042 7.516601 2.481970 9.365536 8.895333 28 C 10.301105 10.112686 3.780918 11.659908 11.493281 29 C 9.374989 8.680466 3.761656 10.664453 10.047842 30 C 10.420038 9.915777 4.270281 11.745834 11.293781 31 C 11.766773 11.134311 5.706054 13.077637 12.501995 32 H 2.754564 3.834603 4.311216 3.979141 4.803563 33 H 4.136553 4.474144 3.595216 5.461187 5.726722 34 H 2.925503 4.168562 4.665038 4.208030 5.167780 35 H 4.584851 3.832167 4.099936 5.608362 4.993952 36 H 3.407931 2.989432 5.353594 4.192830 3.844905 37 H 4.580513 4.618209 4.323662 5.546479 5.574691 38 H 4.000047 2.889827 4.899360 5.051129 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387770 4.640401 7.064541 4.038744 5.153886 43 H 7.562227 8.310132 2.211256 8.906088 9.565531 44 H 5.550385 4.731348 8.028788 6.047005 5.284418 45 H 9.255528 9.529865 2.741099 10.621640 10.869816 46 H 7.277488 6.543053 2.667870 8.542960 7.913565 47 H 11.242521 11.148996 4.656682 12.608922 12.527316 48 H 9.698968 8.749939 4.629152 10.934671 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793848 8.835345 0.000000 24 C 7.815537 2.539697 9.776176 0.000000 25 C 2.088440 7.703347 5.338610 7.996113 0.000000 26 C 8.937098 3.036210 11.083957 1.399896 9.193742 27 C 7.882935 3.763278 9.709799 1.399801 7.701708 28 C 9.963249 4.416396 12.180088 2.421225 10.007224 29 C 9.026274 4.946954 10.938714 2.420743 8.650990 30 C 10.005093 5.212049 12.116564 2.794832 9.762586 31 C 11.234774 6.624045 13.387483 4.230630 10.839771 32 H 4.831028 4.224207 4.836036 5.693069 5.969552 33 H 3.243689 3.828583 6.113498 4.583716 3.882215 34 H 2.647356 4.487331 5.156667 5.919515 4.135011 35 H 6.336107 4.873696 5.751246 4.903353 6.507538 36 H 6.022387 5.793519 4.350089 6.404957 6.493072 37 H 6.910324 4.663018 5.961820 5.391757 7.550942 38 H 3.710508 5.645983 5.099920 5.567281 3.194696 39 H 4.616724 7.252118 3.371122 7.379534 4.215825 40 H 4.696474 8.505542 2.160668 9.964103 6.001003 41 H 5.604520 9.412638 2.142998 9.806287 5.337810 42 H 1.080399 6.909006 4.871770 8.183131 3.147900 43 H 7.603197 1.079780 9.804557 2.944170 8.505559 44 H 3.132249 8.544225 5.901766 8.590529 1.080246 45 H 9.154245 2.749580 11.339722 2.161279 9.635655 46 H 7.196633 4.020908 8.792441 2.144872 6.898500 47 H 10.862804 5.081887 13.177282 3.404603 10.968119 48 H 9.295021 5.885249 11.078806 3.404178 8.681479 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807304 6.140256 8.074905 7.518566 8.387755 33 H 5.724525 4.787538 6.794035 6.022828 6.923411 34 H 6.984815 6.322526 8.189310 7.630392 8.475193 35 H 6.201080 4.735764 7.148513 5.915612 7.027946 36 H 7.666718 6.401543 8.731072 7.638376 8.720937 37 H 6.497574 5.640411 7.608578 6.886884 7.780719 38 H 6.924802 5.149715 7.760964 6.221508 7.457399 39 H 8.772275 6.956585 9.650651 8.027892 9.321812 40 H 11.142444 10.192738 12.370522 11.518854 12.544986 41 H 11.187978 9.439860 12.114737 10.513990 11.810250 42 H 9.236934 8.417103 10.346132 9.618912 10.521094 43 H 2.934369 4.300253 4.263921 5.301924 5.288487 44 H 9.791066 8.146141 10.496839 8.975705 10.125515 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236404 3.322797 0.000000 34 H 9.838761 2.599350 1.779409 0.000000 35 H 8.276768 3.058763 4.259734 4.719459 0.000000 36 H 10.007159 2.497068 4.737582 4.538236 1.776550 37 H 9.099178 2.478858 4.892906 4.857136 1.774753 38 H 8.622252 4.034567 2.556317 3.475373 3.465769 39 H 10.471528 4.284517 4.507676 4.623013 3.500547 40 H 13.903439 4.514609 6.141099 4.682132 6.489100 41 H 12.955060 5.776760 6.575483 6.169366 5.545286 42 H 11.799553 4.751288 3.639658 2.544305 6.733430 43 H 6.629447 5.160916 4.660300 5.261520 5.932039 44 H 11.106897 6.907166 4.771392 5.186528 7.116389 45 H 4.584847 6.835929 5.985209 7.040298 6.638641 46 H 4.601286 5.572662 4.242053 5.788021 3.924538 47 H 2.673355 8.952504 7.710901 9.048735 8.151751 48 H 2.675251 8.047989 6.473169 8.134779 6.157007 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112134 4.660650 2.414699 0.000000 40 H 5.009889 6.209472 6.026407 4.947787 0.000000 41 H 4.499227 6.267753 4.753826 2.497872 4.296042 42 H 6.248806 7.041070 4.525605 5.267613 4.288038 43 H 6.833544 5.631239 6.633596 8.310234 9.343364 44 H 7.179931 8.307802 3.719955 4.594419 6.798930 45 H 7.953416 6.666592 7.480522 9.285830 11.195879 46 H 5.599702 5.074311 4.191411 5.927647 9.422311 47 H 9.703221 8.499288 8.807753 10.712406 13.282487 48 H 7.902905 7.329316 6.275579 7.992191 11.846294 41 42 43 44 45 41 H 0.000000 42 H 6.055958 0.000000 43 H 10.455579 7.578030 0.000000 44 H 5.572009 4.163240 9.349218 0.000000 45 H 11.632936 9.331746 2.300087 10.314399 0.000000 46 H 8.414612 7.799207 4.763066 7.314087 4.292613 47 H 13.168795 11.199437 4.723368 11.467292 2.457632 48 H 10.448740 9.981527 6.318052 8.883021 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521303124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099561124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2355 2108. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000096 -0.000001725 -0.000001124 2 9 0.000000095 -0.000001225 -0.000000391 3 9 -0.000000039 0.000000890 -0.000000272 4 8 -0.000000069 0.000000863 0.000000259 5 7 0.000000110 -0.000000402 0.000001274 6 7 0.000000109 -0.000000172 -0.000000694 7 7 -0.000000099 0.000000337 0.000002159 8 7 -0.000000188 -0.000000350 0.000002535 9 7 -0.000000039 0.000001123 0.000000372 10 6 -0.000000004 0.000000088 0.000000010 11 6 0.000000042 -0.000000195 -0.000000964 12 6 0.000000029 -0.000000629 0.000000681 13 6 0.000000034 0.000000290 -0.000000117 14 6 -0.000000033 0.000000579 -0.000001601 15 6 -0.000000081 -0.000000652 -0.000000843 16 6 0.000000003 -0.000000357 -0.000000308 17 6 -0.000000104 0.000001159 0.000000008 18 6 0.000000189 -0.000000700 -0.000000657 19 6 -0.000000033 -0.000000188 -0.000000399 20 6 -0.000000107 0.000001366 0.000000008 21 6 0.000000127 -0.000001056 0.000001947 22 6 0.000000111 -0.000001569 -0.000001018 23 6 -0.000000007 0.000000704 -0.000000235 24 6 -0.000000033 -0.000000342 -0.000000490 25 6 0.000000207 0.000000105 0.000002506 26 6 -0.000000074 -0.000000781 -0.000000653 27 6 -0.000000040 0.000000440 -0.000000007 28 6 0.000000022 -0.000000452 -0.000000302 29 6 -0.000000157 0.000000867 0.000000062 30 6 -0.000000006 0.000000421 -0.000000035 31 6 -0.000000004 0.000000821 0.000000183 32 1 0.000000048 -0.000000717 -0.000001209 33 1 0.000000008 -0.000000751 0.000000788 34 1 0.000000083 -0.000001323 0.000000417 35 1 -0.000000056 0.000001098 -0.000001380 36 1 -0.000000051 0.000000866 -0.000001665 37 1 -0.000000011 0.000000357 -0.000002266 38 1 -0.000000050 0.000000888 0.000000893 39 1 -0.000000109 0.000001669 0.000000184 40 1 0.000000053 -0.000000704 -0.000000504 41 1 -0.000000119 0.000002047 0.000000089 42 1 0.000000033 -0.000001520 0.000001655 43 1 0.000000125 -0.000002151 -0.000000943 44 1 -0.000000086 0.000000796 0.000003111 45 1 0.000000107 -0.000001442 -0.000000915 46 1 -0.000000024 0.000000868 -0.000000019 47 1 0.000000072 -0.000000783 -0.000000499 48 1 -0.000000082 0.000001544 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000052 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 17 113 DE= -3.91D-11 DEPred=-7.05D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00215 0.00278 0.00317 0.00564 0.00607 Eigenvalues --- 0.00942 0.01097 0.01288 0.01508 0.01615 Eigenvalues --- 0.01799 0.01867 0.02006 0.02101 0.02111 Eigenvalues --- 0.02153 0.02164 0.02182 0.02205 0.02209 Eigenvalues --- 0.02215 0.02225 0.02240 0.02264 0.02276 Eigenvalues --- 0.02281 0.02288 0.02338 0.02371 0.02511 Eigenvalues --- 0.02531 0.02838 0.02957 0.03296 0.03870 Eigenvalues --- 0.04915 0.05128 0.05238 0.05556 0.05632 Eigenvalues --- 0.05696 0.05822 0.06146 0.06293 0.06937 Eigenvalues --- 0.08046 0.08177 0.08353 0.09390 0.12523 Eigenvalues --- 0.14572 0.14832 0.15578 0.15964 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16016 Eigenvalues --- 0.16027 0.16093 0.16123 0.16358 0.17131 Eigenvalues --- 0.17857 0.19545 0.20505 0.21968 0.22318 Eigenvalues --- 0.22801 0.23115 0.23398 0.23996 0.24177 Eigenvalues --- 0.24440 0.24703 0.24800 0.24978 0.25172 Eigenvalues --- 0.25256 0.25760 0.25941 0.26986 0.27460 Eigenvalues --- 0.28834 0.29733 0.29851 0.31461 0.31702 Eigenvalues --- 0.32522 0.32719 0.33128 0.34236 0.34519 Eigenvalues --- 0.34575 0.34713 0.34887 0.34932 0.35191 Eigenvalues --- 0.35463 0.35498 0.35506 0.35614 0.35665 Eigenvalues --- 0.35739 0.35826 0.35996 0.36094 0.36315 Eigenvalues --- 0.36851 0.40283 0.40988 0.42285 0.42545 Eigenvalues --- 0.43074 0.43700 0.45037 0.45936 0.46562 Eigenvalues --- 0.46810 0.47245 0.47337 0.47763 0.47935 Eigenvalues --- 0.48114 0.49089 0.50315 0.50626 0.52292 Eigenvalues --- 0.52861 0.53608 0.54948 0.56520 0.61285 Eigenvalues --- 0.63505 0.65273 1.27792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.71099183D-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= 2.14761999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 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2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24955 -0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 -0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.82995 0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 0.00000 0.00000 -0.74460 D7 1.37091 -0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03571 -0.00000 0.00000 -0.00002 -0.00002 3.03569 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00001 -0.00001 -1.03268 D11 1.05083 -0.00000 0.00000 -0.00001 -0.00001 1.05082 D12 3.11659 -0.00000 0.00000 -0.00001 -0.00001 3.11657 D13 1.96419 -0.00000 0.00000 -0.00004 -0.00004 1.96415 D14 -2.23550 -0.00000 0.00000 -0.00004 -0.00004 -2.23554 D15 -0.16974 -0.00000 0.00000 -0.00004 -0.00004 -0.16978 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00002 0.00002 -3.02673 D19 0.11944 -0.00000 0.00000 0.00002 0.00002 0.11947 D20 -0.00581 -0.00000 0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12671 D24 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D31 1.26215 -0.00000 0.00000 -0.00001 -0.00001 1.26214 D32 -2.97464 -0.00000 0.00000 -0.00000 -0.00000 -2.97465 D33 -2.97529 -0.00000 0.00000 -0.00001 -0.00001 -2.97529 D34 -0.80827 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D35 1.23812 -0.00000 0.00000 -0.00001 -0.00001 1.23811 D36 1.19094 0.00000 0.00000 -0.00001 -0.00001 1.19094 D37 -2.92523 -0.00000 0.00000 -0.00001 -0.00001 -2.92524 D38 -0.87884 -0.00000 0.00000 -0.00001 -0.00001 -0.87884 D39 1.23647 -0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84735 -0.00000 0.00000 0.00000 0.00000 -0.84735 D41 -2.95359 -0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99250 D43 1.20685 0.00000 0.00000 0.00000 0.00000 1.20686 D44 -0.89938 -0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88365 0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 -0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 -0.00000 0.00000 -0.00000 -0.00000 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00000 -0.00000 0.07890 D50 1.16215 -0.00000 0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 -0.00000 0.00000 -0.00000 -0.00000 -1.98289 D52 -0.95619 -0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18195 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05869 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92869 D64 -1.21801 -0.00000 0.00000 -0.00001 -0.00001 -1.21802 D65 -2.17722 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0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00001 -0.00001 -3.12286 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93296 -0.00000 0.00000 -0.00004 -0.00004 -2.93301 D90 0.21046 -0.00000 0.00000 -0.00004 -0.00004 0.21042 D91 0.22420 -0.00000 0.00000 -0.00005 -0.00005 0.22416 D92 -2.91556 -0.00000 0.00000 -0.00005 -0.00005 -2.91560 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D102 0.02608 -0.00000 0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11734 -0.00000 0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12259 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13282 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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=-2.343362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717594 2.594859 2 9 0 -3.548887 -0.960073 1.777135 3 9 0 -6.994208 -0.946757 -1.385153 4 8 0 -0.814727 0.224359 -1.276489 5 7 0 -2.100910 2.015146 0.698692 6 7 0 1.550648 -1.061462 0.252427 7 7 0 -1.835328 2.723446 -0.423068 8 7 0 -3.641160 3.568899 0.632089 9 7 0 8.615220 1.015969 -1.665467 10 6 0 -1.510277 -0.227854 -0.142801 11 6 0 -0.881162 -1.590423 0.278628 12 6 0 -1.349935 0.812075 0.993786 13 6 0 -2.997589 -0.431965 -0.467434 14 6 0 -0.814166 -2.562897 -0.903310 15 6 0 0.484000 -1.421564 0.894134 16 6 0 -3.942757 -0.784151 0.493854 17 6 0 -3.470344 -0.264252 -1.768849 18 6 0 2.651114 -0.991321 1.079923 19 6 0 -5.287144 -0.962663 0.219533 20 6 0 -4.810671 -0.433970 -2.097309 21 6 0 -3.184602 2.525675 1.303085 22 6 0 2.406357 -1.310042 2.386941 23 6 0 -5.698070 -0.780097 -1.091683 24 6 0 3.944760 -0.575515 0.504430 25 6 0 -2.785601 3.642712 -0.415812 26 6 0 5.143226 -0.716422 1.214031 27 6 0 3.977300 -0.024203 -0.781820 28 6 0 6.345928 -0.306929 0.661228 29 6 0 5.175286 0.386699 -1.344881 30 6 0 6.365649 0.248564 -0.623082 31 6 0 7.609878 0.672921 -1.200430 32 1 0 -1.538166 -2.008877 1.046677 33 1 0 -0.293308 1.071689 1.084159 34 1 0 -1.708876 0.423933 1.946061 35 1 0 -0.148184 -2.172022 -1.673133 36 1 0 -1.807142 -2.710077 -1.334777 37 1 0 -0.434970 -3.531388 -0.568766 38 1 0 -0.996051 1.174876 -1.371495 39 1 0 -2.754119 -0.000313 -2.537212 40 1 0 -5.985245 -1.232252 1.001538 41 1 0 -5.166305 -0.301427 -3.111718 42 1 0 -3.592597 2.113038 2.214421 43 1 0 3.089861 -1.315500 3.222834 44 1 0 -2.856109 4.391357 -1.191371 45 1 0 5.145751 -1.161493 2.203071 46 1 0 3.049112 0.077933 -1.331679 47 1 0 7.270689 -0.420473 1.215407 48 1 0 5.193879 0.815502 -2.340426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605619 4.266512 6.290414 0.000000 5 N 5.066095 3.480172 6.087663 2.960157 0.000000 6 N 2.560480 5.323558 8.701115 3.096113 4.795681 7 N 5.960088 4.620118 6.403909 2.831147 1.352985 8 N 7.148102 4.672390 5.975227 4.776750 2.188824 9 N 9.352009 12.795380 15.734838 9.471106 11.019213 10 C 3.850969 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368030 2.390865 3.829408 12 C 3.657717 2.930790 6.372649 2.405412 1.448594 13 C 5.008644 2.370847 4.132818 2.418722 2.855212 14 C 3.924689 4.151209 6.406013 2.812127 5.018028 15 C 1.746906 4.154136 7.832253 3.017840 4.304757 16 C 5.227049 1.353844 3.587264 3.733065 3.357145 17 C 6.243278 3.614462 3.609800 2.744715 3.627638 18 C 2.535912 6.239158 9.955442 4.363784 5.636127 19 C 6.532833 2.334025 2.342933 4.863087 4.387371 20 C 7.389345 4.108552 2.353285 4.132156 4.599847 21 C 5.930202 3.536646 5.813562 4.191248 1.341759 22 C 1.716892 5.996605 10.135645 5.113754 5.850001 23 C 7.487794 3.589080 1.339356 4.989000 4.894730 24 C 3.983822 7.610678 11.107177 5.144336 6.580228 25 C 7.092845 5.155313 6.302002 4.038595 2.088036 26 C 4.711249 8.713741 12.414754 6.525716 7.759160 27 C 4.967394 8.004223 11.026745 4.823899 6.579931 28 C 6.084898 9.978938 13.511340 7.437204 8.760281 29 C 6.286418 9.363331 12.242398 5.992602 7.731175 30 C 6.763064 10.272286 13.434855 7.210085 8.749316 31 C 8.194844 11.664073 14.694789 8.436881 9.985372 32 H 2.779299 2.382553 6.067148 3.302696 4.078055 33 H 3.339767 3.899623 7.421165 2.561738 2.075119 34 H 3.325773 2.308603 6.396133 3.350248 2.059509 35 H 4.385405 4.993792 6.960766 2.518779 5.193369 36 H 4.793116 3.972429 5.478822 3.098257 5.152575 37 H 3.834866 4.670268 7.097211 3.840667 5.928394 38 H 5.210801 4.581359 6.362343 0.972311 2.492477 39 H 6.448016 4.490700 4.494591 2.324036 3.867795 40 H 6.939641 2.571279 2.606877 5.834842 5.072018 41 H 8.342154 5.191410 2.595902 4.751920 5.411320 42 H 5.804316 3.104374 5.821532 4.844597 2.128883 43 H 2.454330 6.803627 11.093149 6.153119 6.663978 44 H 8.041766 6.158714 6.756988 4.640944 3.128744 45 H 4.446545 8.707395 12.660966 7.039547 8.054085 46 H 4.890850 7.367209 10.095599 3.867006 5.864975 47 H 6.788564 10.847577 14.509554 8.485240 9.696706 48 H 7.106892 9.825626 12.351825 6.130641 7.993081 6 7 8 9 10 6 N 0.000000 7 N 5.123149 0.000000 8 N 6.967012 2.255920 0.000000 9 N 7.609350 10.661753 12.728514 0.000000 10 C 3.196932 2.982345 4.422267 10.314616 0.000000 11 C 2.488813 4.473508 5.861836 10.037632 1.558840 12 C 3.531733 2.428255 3.602862 10.315887 1.548868 13 C 4.647680 3.362952 4.198815 11.763891 1.535951 14 C 3.030245 5.405445 6.924469 10.114469 2.552523 15 C 1.295839 4.929038 6.479995 8.866220 2.545058 16 C 5.505696 4.193476 4.365674 12.868795 2.575219 17 C 5.470965 3.662068 4.526226 12.153621 2.547002 18 C 1.378657 6.015534 7.783886 6.865635 4.403989 19 C 6.838585 5.090714 4.838855 14.168414 3.864706 20 C 6.810388 4.650272 4.984007 13.510861 3.841248 21 C 6.032746 2.199831 1.321740 12.260804 3.532119 22 C 2.313046 6.492847 7.965929 7.770606 4.786517 23 C 7.377649 5.257627 5.110384 14.436944 4.329314 24 C 2.455896 6.719585 8.645152 5.390220 5.504290 25 C 6.432640 1.322165 1.354817 11.766058 4.084393 26 C 3.735017 7.950661 9.791225 4.831917 6.807995 27 C 2.834468 6.439326 8.541103 4.834573 5.528410 28 C 4.871463 8.791577 10.712835 3.509025 7.897637 29 C 4.217411 7.447069 9.579380 3.511681 6.820515 30 C 5.066252 8.568609 10.617735 2.595390 7.904926 31 C 6.467854 9.696436 11.761406 1.159592 9.225357 32 H 3.327041 4.964205 5.975454 10.936026 2.141886 33 H 2.939777 2.716221 4.201016 9.323381 2.162234 34 H 3.962234 3.304016 3.918042 10.953566 2.197182 35 H 2.797705 5.326794 7.104443 9.325266 2.824360 36 H 4.063484 5.509554 6.830646 11.073319 2.769543 37 H 3.273771 6.411333 7.882626 10.187598 3.500153 38 H 3.758192 2.000492 4.091735 9.617079 1.934365 39 H 5.238239 3.568284 4.854955 11.447910 2.707789 40 H 7.574961 5.907526 5.355583 15.011362 4.726909 41 H 7.550668 5.241575 5.596568 13.919684 4.710246 42 H 6.354514 3.227528 2.150735 12.856434 3.920756 43 H 3.355149 7.339153 8.710680 7.736978 5.802735 44 H 7.158023 2.101002 2.148895 11.967012 4.924212 45 H 4.091428 8.409805 10.102198 5.634194 7.118813 46 H 2.460286 5.628682 7.797626 5.654457 4.721754 47 H 5.835843 9.771815 11.632876 3.488634 8.887474 48 H 4.849640 7.531684 9.719823 3.493040 7.131890 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908512 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393360 3.860581 4.490289 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671236 4.389539 5.883455 4.290831 2.217208 19 C 4.450871 4.387571 2.448597 4.881502 5.828532 20 C 4.735346 4.804601 2.437983 4.682949 6.160975 21 C 4.826760 2.529445 3.452151 6.031643 5.404311 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073163 5.078432 2.793470 5.202536 6.524794 24 C 4.936654 5.495332 7.011515 5.345915 3.583927 25 C 5.612026 3.472839 4.080515 6.529456 6.168723 26 C 6.158905 6.674276 8.317519 6.586587 4.723129 27 C 5.213660 5.677285 6.993867 5.423825 4.118808 28 C 7.350141 7.783899 9.412270 7.668385 5.971504 29 C 6.574599 6.944697 8.260509 6.690937 5.503741 30 C 7.530685 7.903293 9.389226 7.715736 6.299608 31 C 8.911122 9.225627 10.690015 9.029026 7.717007 32 H 1.093918 2.827719 2.628516 2.152572 2.111246 33 H 2.842762 1.091800 3.461438 4.175111 2.618517 34 H 2.742822 1.089183 2.866758 4.223811 3.053050 35 H 2.164460 4.178696 3.549735 1.090386 2.748400 36 H 2.171207 4.246976 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771370 3.750350 39 H 3.737027 3.885828 2.128282 3.605536 4.927424 40 H 5.167451 5.066106 3.424095 5.669138 6.472906 41 H 5.614125 5.714869 3.422368 5.378887 7.016231 42 H 4.981446 2.865657 3.744786 6.269314 5.554747 43 H 4.951056 5.404352 7.173267 5.815711 3.496370 44 H 6.468617 4.455864 4.879399 7.253562 7.021090 45 H 6.341226 6.895743 8.601035 6.865432 4.849008 46 H 4.563283 5.029748 6.129397 4.699192 3.712483 47 H 8.288487 8.711111 10.405269 8.628083 6.867645 48 H 7.039463 7.344283 8.494965 7.040986 6.135943 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790904 0.000000 19 C 1.383653 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129187 2.423696 0.000000 21 C 3.490645 4.159581 6.817232 4.214650 4.792315 22 C 6.646170 7.273230 1.367401 8.000518 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761988 1.475672 9.244410 9.134914 25 C 4.665150 4.190936 7.298586 5.279287 4.852595 26 C 9.114731 9.126643 2.510812 10.480567 10.494038 27 C 8.058049 7.516598 2.481970 9.365540 8.895327 28 C 10.301106 10.112680 3.780919 11.659908 11.493275 29 C 9.374995 8.680460 3.761656 10.664455 10.047834 30 C 10.420042 9.915771 4.270282 11.745836 11.293774 31 C 11.766776 11.134303 5.706054 13.077638 12.501985 32 H 2.754564 3.834607 4.311217 3.979142 4.803568 33 H 4.136554 4.474142 3.595227 5.461187 5.726719 34 H 2.925507 4.168563 4.665046 4.208034 5.167782 35 H 4.584845 3.832167 4.099932 5.608355 4.993950 36 H 3.407922 2.989435 5.353592 4.192822 3.844906 37 H 4.580507 4.618211 4.323660 5.546473 5.574693 38 H 4.000049 2.889828 4.899355 5.051131 4.203156 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151813 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387723 4.640354 7.064564 4.038689 5.153831 43 H 7.562233 8.310133 2.211257 8.906095 9.565533 44 H 5.550376 4.731327 8.028792 6.046992 5.284394 45 H 9.255527 9.529862 2.741100 10.621641 10.869816 46 H 7.277499 6.543051 2.667870 8.542966 7.913559 47 H 11.242520 11.148990 4.656683 12.608922 12.527311 48 H 9.698977 8.749933 4.629152 10.934675 10.085202 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793804 8.835349 0.000000 24 C 7.815564 2.539698 9.776175 0.000000 25 C 2.088440 7.703351 5.338588 7.996127 0.000000 26 C 8.937105 3.036208 11.083956 1.399896 9.193734 27 C 7.882990 3.763282 9.709797 1.399801 7.701756 28 C 9.963264 4.416395 12.180085 2.421225 10.007223 29 C 9.026331 4.946958 10.938710 2.420743 8.651041 30 C 10.005131 5.212052 12.116560 2.794832 9.762611 31 C 11.234816 6.624048 13.387478 4.230630 10.839800 32 H 4.831010 4.224209 4.836040 5.693069 5.969542 33 H 3.243698 3.828587 6.113497 4.583732 3.882215 34 H 2.647358 4.487336 5.156669 5.919527 4.135012 35 H 6.336092 4.873694 5.751241 4.903347 6.507531 36 H 6.022359 5.793519 4.350085 6.404953 6.493059 37 H 6.910305 4.663017 5.961817 5.391751 7.550932 38 H 3.710497 5.645976 5.099921 5.567278 3.194688 39 H 4.616688 7.252116 3.371122 7.379528 4.215799 40 H 4.696440 8.505550 2.160668 9.964107 6.000990 41 H 5.604475 9.412638 2.142998 9.806282 5.337780 42 H 1.080399 6.909030 4.871711 8.183162 3.147900 43 H 7.603219 1.079780 9.804562 2.944172 8.505566 44 H 3.132249 8.544226 5.901747 8.590540 1.080246 45 H 9.154232 2.749574 11.339723 2.161279 9.635625 46 H 7.196708 4.020913 8.792440 2.144872 6.898575 47 H 10.862807 5.081885 13.177279 3.404604 10.968104 48 H 9.295096 5.885255 11.078802 3.404179 8.681552 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807309 6.140252 8.074908 7.518561 8.387754 33 H 5.724519 4.787583 6.794036 6.022870 6.923432 34 H 6.984811 6.322559 8.189312 7.630424 8.475211 35 H 6.201089 4.735734 7.148518 5.915583 7.027934 36 H 7.666727 6.401519 8.731077 7.638351 8.720927 37 H 6.497590 5.640378 7.608587 6.886852 7.780707 38 H 6.924787 5.149730 7.760952 6.221521 7.457399 39 H 8.772269 6.956577 9.650642 8.027882 9.321802 40 H 11.142447 10.192745 12.370524 11.518860 12.544990 41 H 11.187974 9.439850 12.114729 10.513977 11.810239 42 H 9.236950 8.417161 10.346156 9.618973 10.521138 43 H 2.934364 4.300261 4.263920 5.301933 5.288492 44 H 9.791053 8.146187 10.496833 8.975753 10.125537 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794296 0.000000 33 H 8.236427 3.322794 0.000000 34 H 9.838780 2.599345 1.779409 0.000000 35 H 8.276755 3.058763 4.259740 4.719461 0.000000 36 H 10.007147 2.497069 4.737584 4.538235 1.776550 37 H 9.099164 2.478859 4.892909 4.857135 1.774753 38 H 8.622252 4.034567 2.556312 3.475372 3.465775 39 H 10.471517 4.284522 4.507672 4.623014 3.500550 40 H 13.903443 4.514609 6.141101 4.682137 6.489092 41 H 12.955046 5.776766 6.575479 6.169367 5.545286 42 H 11.799602 4.751263 3.639671 2.544307 6.733410 43 H 6.629452 5.160917 4.660304 5.261526 5.932036 44 H 11.106922 6.907157 4.771391 5.186528 7.116382 45 H 4.584846 6.835938 5.985185 7.040280 6.638665 46 H 4.601285 5.572654 4.242122 5.788069 3.924486 47 H 2.673355 8.952509 7.710890 9.048727 8.151764 48 H 2.675252 8.047982 6.473225 8.134822 6.156965 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807090 0.000000 39 H 3.112143 4.660657 2.414699 0.000000 40 H 5.009879 6.209464 6.026409 4.947787 0.000000 41 H 4.499232 6.267757 4.753826 2.497872 4.296041 42 H 6.248768 7.041043 4.525593 5.267572 4.287985 43 H 6.833542 5.631237 6.633589 8.310231 9.343374 44 H 7.179921 8.307794 3.719947 4.594394 6.798920 45 H 7.953440 6.666628 7.480499 9.285826 11.195882 46 H 5.599662 5.074255 4.191445 5.927641 9.422319 47 H 9.703233 8.499308 8.807735 10.712397 13.282489 48 H 7.902869 7.329268 6.275604 7.992181 11.846301 41 42 43 44 45 41 H 0.000000 42 H 6.055902 0.000000 43 H 10.455580 7.578062 0.000000 44 H 5.571980 4.163240 9.349223 0.000000 45 H 11.632935 9.331742 2.300069 10.314365 0.000000 46 H 8.414602 7.799280 4.763077 7.314160 4.292613 47 H 13.168788 11.199451 4.723363 11.467271 2.457631 48 H 10.448724 9.981603 6.318063 8.883094 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832969 0.0629143 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527402081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105659266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000111 -0.000001742 -0.000001094 2 9 0.000000008 -0.000001218 -0.000000356 3 9 -0.000000288 0.000000880 -0.000000354 4 8 0.000000116 0.000000691 0.000000368 5 7 -0.000000460 -0.000000356 0.000001550 6 7 -0.000000256 -0.000000174 -0.000000551 7 7 -0.000000211 0.000000114 0.000001794 8 7 0.000000401 -0.000000581 0.000002602 9 7 -0.000000336 0.000000961 0.000000439 10 6 -0.000000018 0.000000006 -0.000000115 11 6 0.000000069 -0.000000072 -0.000001078 12 6 0.000000281 -0.000000818 0.000000602 13 6 -0.000000235 0.000000249 0.000000071 14 6 -0.000000077 0.000000721 -0.000001526 15 6 0.000000278 -0.000000558 -0.000001115 16 6 0.000000311 -0.000000314 -0.000000450 17 6 0.000000038 0.000001198 0.000000144 18 6 0.000000024 -0.000000892 -0.000000756 19 6 -0.000000282 -0.000000157 -0.000000553 20 6 -0.000000148 0.000001338 -0.000000098 21 6 0.000000215 -0.000000894 0.000001902 22 6 0.000000033 -0.000001488 -0.000000785 23 6 0.000000256 0.000000663 0.000000037 24 6 0.000000106 -0.000000392 -0.000000524 25 6 -0.000000082 0.000000511 0.000002637 26 6 0.000000077 -0.000000772 -0.000000745 27 6 -0.000000072 0.000000581 0.000000003 28 6 -0.000000053 -0.000000369 -0.000000720 29 6 0.000000117 0.000000900 0.000000248 30 6 -0.000000157 0.000000252 0.000000109 31 6 0.000000383 0.000001077 0.000000136 32 1 0.000000092 -0.000000839 -0.000001183 33 1 0.000000103 -0.000000688 0.000000858 34 1 0.000000006 -0.000001317 0.000000389 35 1 -0.000000071 0.000001084 -0.000001347 36 1 -0.000000084 0.000000856 -0.000001677 37 1 0.000000026 0.000000333 -0.000002305 38 1 -0.000000016 0.000000961 0.000000890 39 1 -0.000000171 0.000001624 0.000000155 40 1 0.000000112 -0.000000694 -0.000000499 41 1 -0.000000123 0.000002040 0.000000095 42 1 0.000000027 -0.000001486 0.000001568 43 1 0.000000140 -0.000002104 -0.000000910 44 1 -0.000000088 0.000000788 0.000003110 45 1 0.000000087 -0.000001550 -0.000000848 46 1 -0.000000146 0.000000904 -0.000000028 47 1 0.000000051 -0.000000840 -0.000000531 48 1 -0.000000095 0.000001585 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000090 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 17 114 DE= 7.14D-11 DEPred=-2.34D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00192 0.00318 0.00368 0.00468 0.00625 Eigenvalues --- 0.00892 0.01094 0.01228 0.01506 0.01606 Eigenvalues --- 0.01802 0.01871 0.02006 0.02101 0.02109 Eigenvalues --- 0.02153 0.02165 0.02185 0.02206 0.02210 Eigenvalues --- 0.02215 0.02226 0.02241 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02342 0.02374 0.02513 Eigenvalues --- 0.02533 0.02827 0.02972 0.03324 0.03866 Eigenvalues --- 0.04923 0.05122 0.05242 0.05547 0.05632 Eigenvalues --- 0.05697 0.05853 0.06141 0.06307 0.06925 Eigenvalues --- 0.08039 0.08209 0.08358 0.09381 0.12535 Eigenvalues --- 0.14409 0.15162 0.15492 0.15969 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16017 Eigenvalues --- 0.16028 0.16092 0.16122 0.16365 0.17148 Eigenvalues --- 0.17788 0.19533 0.20650 0.21988 0.22329 Eigenvalues --- 0.22800 0.23200 0.23329 0.23969 0.24208 Eigenvalues --- 0.24443 0.24694 0.24790 0.24982 0.25155 Eigenvalues --- 0.25267 0.25754 0.25942 0.27015 0.27473 Eigenvalues --- 0.28960 0.29740 0.29865 0.31479 0.31805 Eigenvalues --- 0.32518 0.32948 0.33157 0.34218 0.34518 Eigenvalues --- 0.34572 0.34717 0.34887 0.34933 0.35131 Eigenvalues --- 0.35476 0.35503 0.35510 0.35616 0.35658 Eigenvalues --- 0.35740 0.35830 0.36002 0.36116 0.36317 Eigenvalues --- 0.36864 0.40219 0.41020 0.42243 0.42554 Eigenvalues --- 0.43183 0.43980 0.45026 0.45961 0.46519 Eigenvalues --- 0.46803 0.47078 0.47419 0.47743 0.47917 Eigenvalues --- 0.48116 0.48864 0.50353 0.50526 0.52425 Eigenvalues --- 0.52871 0.53640 0.54791 0.56606 0.61406 Eigenvalues --- 0.63542 0.65220 1.27853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.52693910D-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: 0.32785 0.67215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 -0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 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-3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 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 0.000018 0.000004 NO Predicted change in Energy=-4.220039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717586 2.594861 2 9 0 -3.548887 -0.960076 1.777136 3 9 0 -6.994212 -0.946768 -1.385149 4 8 0 -0.814729 0.224350 -1.276493 5 7 0 -2.100910 2.015146 0.698681 6 7 0 1.550647 -1.061463 0.252427 7 7 0 -1.835328 2.723440 -0.423083 8 7 0 -3.641137 3.568921 0.632089 9 7 0 8.615219 1.015975 -1.665463 10 6 0 -1.510279 -0.227859 -0.142804 11 6 0 -0.881163 -1.590426 0.278629 12 6 0 -1.349938 0.812074 0.993780 13 6 0 -2.997592 -0.431972 -0.467435 14 6 0 -0.814167 -2.562903 -0.903307 15 6 0 0.483999 -1.421564 0.894134 16 6 0 -3.942758 -0.784157 0.493855 17 6 0 -3.470348 -0.264262 -1.768849 18 6 0 2.651113 -0.991319 1.079924 19 6 0 -5.287146 -0.962670 0.219535 20 6 0 -4.810675 -0.433982 -2.097308 21 6 0 -3.184587 2.525693 1.303083 22 6 0 2.406354 -1.310032 2.386943 23 6 0 -5.698073 -0.780107 -1.091680 24 6 0 3.944759 -0.575513 0.504431 25 6 0 -2.785587 3.642720 -0.415821 26 6 0 5.143228 -0.716449 1.214020 27 6 0 3.977294 -0.024171 -0.781806 28 6 0 6.345930 -0.306955 0.661219 29 6 0 5.175281 0.386732 -1.344866 30 6 0 6.365647 0.248569 -0.623077 31 6 0 7.609877 0.672927 -1.200425 32 1 0 -1.538166 -2.008879 1.046679 33 1 0 -0.293311 1.071687 1.084155 34 1 0 -1.708883 0.423935 1.946054 35 1 0 -0.148187 -2.172028 -1.673132 36 1 0 -1.807143 -2.710086 -1.334772 37 1 0 -0.434968 -3.531393 -0.568762 38 1 0 -0.996051 1.174868 -1.371502 39 1 0 -2.754124 -0.000325 -2.537214 40 1 0 -5.985245 -1.232258 1.001542 41 1 0 -5.166310 -0.301442 -3.111717 42 1 0 -3.592580 2.113064 2.214424 43 1 0 3.089857 -1.315483 3.222836 44 1 0 -2.856092 4.391364 -1.191380 45 1 0 5.145755 -1.161545 2.203049 46 1 0 3.049104 0.077987 -1.331657 47 1 0 7.270694 -0.420522 1.215388 48 1 0 5.193872 0.815559 -2.340401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605618 4.266513 6.290415 0.000000 5 N 5.066093 3.480179 6.087666 2.960156 0.000000 6 N 2.560480 5.323558 8.701116 3.096113 4.795679 7 N 5.960085 4.620123 6.403911 2.831145 1.352985 8 N 7.148098 4.672415 5.975267 4.776759 2.188824 9 N 9.352008 12.795380 15.734842 9.471108 11.019208 10 C 3.850967 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368031 2.390864 3.829409 12 C 3.657715 2.930792 6.372649 2.405412 1.448594 13 C 5.008642 2.370848 4.132818 2.418723 2.855215 14 C 3.924691 4.151208 6.406014 2.812125 5.018028 15 C 1.746906 4.154135 7.832254 3.017839 4.304757 16 C 5.227046 1.353844 3.587265 3.733066 3.357149 17 C 6.243277 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239157 9.955443 4.363784 5.636124 19 C 6.532830 2.334025 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353285 4.132157 4.599849 21 C 5.930198 3.536669 5.813589 4.191255 1.341758 22 C 1.716892 5.996602 10.135644 5.113753 5.849998 23 C 7.487792 3.589080 1.339357 4.989001 4.894733 24 C 3.983822 7.610677 11.107179 5.144337 6.580225 25 C 7.092841 5.155329 6.302025 4.038600 2.088036 26 C 4.711249 8.713743 12.414756 6.525719 7.759170 27 C 4.967393 8.004219 11.026747 4.823896 6.579911 28 C 6.084898 9.978940 13.511342 7.437208 8.760289 29 C 6.286416 9.363327 12.242401 5.992601 7.731156 30 C 6.763063 10.272285 13.434858 7.210087 8.749311 31 C 8.194843 11.664073 14.694793 8.436884 9.985367 32 H 2.779298 2.382553 6.067150 3.302696 4.078059 33 H 3.339761 3.899623 7.421165 2.561742 2.075120 34 H 3.325775 2.308600 6.396127 3.350247 2.059509 35 H 4.385407 4.993790 6.960765 2.518775 5.193366 36 H 4.793116 3.972427 5.478823 3.098256 5.152576 37 H 3.834869 4.670268 7.097214 3.840664 5.928395 38 H 5.210798 4.581362 6.362346 0.972311 2.492476 39 H 6.448016 4.490700 4.494591 2.324037 3.867794 40 H 6.939638 2.571278 2.606877 5.834842 5.072023 41 H 8.342153 5.191410 2.595902 4.751921 5.411320 42 H 5.804313 3.104404 5.821563 4.844605 2.128883 43 H 2.454331 6.803624 11.093148 6.153117 6.663972 44 H 8.041762 6.158730 6.757014 4.640949 3.128744 45 H 4.446546 8.707399 12.660967 7.039552 8.054107 46 H 4.890848 7.367201 10.095602 3.866998 5.864938 47 H 6.788564 10.847581 14.509557 8.485246 9.696722 48 H 7.106890 9.825621 12.351829 6.130637 7.993051 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.967010 2.255920 0.000000 9 N 7.609351 10.661748 12.728493 0.000000 10 C 3.196932 2.982344 4.422279 10.314617 0.000000 11 C 2.488813 4.473508 5.861848 10.037633 1.558840 12 C 3.531733 2.428255 3.602863 10.315886 1.548867 13 C 4.647681 3.362952 4.198839 11.763894 1.535951 14 C 3.030246 5.405442 6.924483 10.114473 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545057 16 C 5.505696 4.193479 4.365704 12.868796 2.575219 17 C 5.470967 3.662067 4.526253 12.153626 2.547002 18 C 1.378657 6.015531 7.783878 6.865635 4.403989 19 C 6.838586 5.090718 4.838891 14.168416 3.864707 20 C 6.810390 4.650272 4.984041 13.510866 3.841248 21 C 6.032745 2.199831 1.321740 12.260788 3.532130 22 C 2.313046 6.492843 7.965918 7.770605 4.786516 23 C 7.377650 5.257629 5.110422 14.436948 4.329314 24 C 2.455896 6.719581 8.645140 5.390220 5.504291 25 C 6.432637 1.322165 1.354817 11.766043 4.084400 26 C 3.735014 7.950672 9.791226 4.831918 6.807999 27 C 2.834472 6.439303 8.541072 4.834573 5.528406 28 C 4.871461 8.791586 10.712832 3.509026 7.897641 29 C 4.217414 7.447048 9.579347 3.511681 6.820512 30 C 5.066253 8.568605 10.617717 2.595390 7.904927 31 C 6.467855 9.696431 11.761386 1.159592 9.225358 32 H 3.327041 4.964207 5.975469 10.936026 2.141887 33 H 2.939776 2.716224 4.201010 9.323380 2.162234 34 H 3.962237 3.304016 3.918041 10.953568 2.197181 35 H 2.797708 5.326788 7.104453 9.325272 2.824358 36 H 4.063485 5.509552 6.830666 11.073324 2.769543 37 H 3.273770 6.411330 7.882640 10.187600 3.500153 38 H 3.758190 2.000490 4.091742 9.617077 1.934366 39 H 5.238241 3.568281 4.854976 11.447916 2.707789 40 H 7.574960 5.907530 5.355620 15.011363 4.726909 41 H 7.550670 5.241574 5.596601 13.919690 4.710246 42 H 6.354514 3.227528 2.150735 12.856418 3.920768 43 H 3.355149 7.339147 8.710664 7.736975 5.802734 44 H 7.158020 2.101002 2.148895 11.966995 4.924220 45 H 4.091423 8.409827 10.102212 5.634195 7.118819 46 H 2.460293 5.628641 7.797579 5.654457 4.721746 47 H 5.835840 9.771833 11.632882 3.488635 8.887479 48 H 4.849644 7.531651 9.719778 3.493039 7.131886 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860580 4.490288 17 C 3.557353 3.645100 1.394742 3.617764 4.905883 18 C 3.671236 4.389539 5.883455 4.290833 2.217208 19 C 4.450872 4.387571 2.448597 4.881502 5.828532 20 C 4.735347 4.804600 2.437983 4.682950 6.160976 21 C 4.826769 2.529446 3.452171 6.031654 5.404313 22 C 3.915530 4.533648 6.174228 4.771497 2.436466 23 C 5.073163 5.078431 2.793471 5.202536 6.524794 24 C 4.936654 5.495332 7.011516 5.345916 3.583926 25 C 5.612033 3.472840 4.080530 6.529464 6.168723 26 C 6.158902 6.674286 8.317521 6.586579 4.723127 27 C 5.213663 5.677272 6.993866 5.423839 4.118810 28 C 7.350139 7.783907 9.412273 7.668379 5.971502 29 C 6.574603 6.944685 8.260509 6.690949 5.503742 30 C 7.530686 7.903292 9.389228 7.715739 6.299608 31 C 8.911124 9.225626 10.690018 9.029031 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053053 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418969 2.721293 3.771368 3.750348 39 H 3.737028 3.885827 2.128282 3.605536 4.927425 40 H 5.167451 5.066106 3.424095 5.669137 6.472905 41 H 5.614126 5.714868 3.422368 5.378887 7.016232 42 H 4.981458 2.865658 3.744808 6.269330 5.554751 43 H 4.951056 5.404348 7.173265 5.815713 3.496370 44 H 6.468623 4.455866 4.879415 7.253569 7.021090 45 H 6.341220 6.895761 8.601038 6.865414 4.849003 46 H 4.563290 5.029722 6.129394 4.699217 3.712487 47 H 8.288483 8.711124 10.405273 8.628072 6.867642 48 H 7.039469 7.344264 8.494964 7.041006 6.135946 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490670 4.159600 6.817225 4.214677 4.792337 22 C 6.646168 7.273230 1.367401 8.000516 8.541750 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890283 7.761990 1.475672 9.244410 9.134917 25 C 4.665168 4.190953 7.298580 5.279308 4.852616 26 C 9.114733 9.126646 2.510812 10.480569 10.494040 27 C 8.058047 7.516600 2.481970 9.365539 8.895330 28 C 10.301108 10.112684 3.780919 11.659910 11.493279 29 C 9.374993 8.680464 3.761656 10.664455 10.047838 30 C 10.420042 9.915775 4.270281 11.745837 11.293778 31 C 11.766778 11.134308 5.706054 13.077640 12.501991 32 H 2.754564 3.834608 4.311217 3.979142 4.803569 33 H 4.136553 4.474143 3.595225 5.461187 5.726720 34 H 2.925503 4.168559 4.665050 4.208029 5.167777 35 H 4.584843 3.832166 4.099935 5.608355 4.993949 36 H 3.407921 2.989436 5.353593 4.192822 3.844907 37 H 4.580508 4.618212 4.323660 5.546475 5.574694 38 H 4.000051 2.889831 4.899353 5.051134 4.203159 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387753 4.640376 7.064558 4.038722 5.153856 43 H 7.562230 8.310132 2.211256 8.906092 9.565532 44 H 5.550394 4.731345 8.028785 6.047014 5.284417 45 H 9.255530 9.529864 2.741099 10.621643 10.869817 46 H 7.277494 6.543052 2.667870 8.542964 7.913562 47 H 11.242523 11.148994 4.656682 12.608925 12.527314 48 H 9.698974 8.749936 4.629152 10.934674 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793831 8.835348 0.000000 24 C 7.815554 2.539697 9.776177 0.000000 25 C 2.088440 7.703343 5.338610 7.996118 0.000000 26 C 8.937109 3.036210 11.083957 1.399896 9.193739 27 C 7.882963 3.763279 9.709799 1.399801 7.701727 28 C 9.963265 4.416396 12.180088 2.421225 10.007225 29 C 9.026305 4.946955 10.938713 2.420743 8.651011 30 C 10.005117 5.212050 12.116563 2.794832 9.762597 31 C 11.234801 6.624047 13.387482 4.230630 10.839785 32 H 4.831024 4.224208 4.836040 5.693069 5.969551 33 H 3.243692 3.828581 6.113497 4.583730 3.882213 34 H 2.647357 4.487338 5.156664 5.919530 4.135012 35 H 6.336100 4.873697 5.751241 4.903350 6.507535 36 H 6.022375 5.793520 4.350086 6.404955 6.493070 37 H 6.910318 4.663019 5.961819 5.391751 7.550940 38 H 3.710502 5.645972 5.099925 5.567276 3.194692 39 H 4.616703 7.252117 3.371122 7.379531 4.215813 40 H 4.696467 8.505547 2.160668 9.964106 6.001012 41 H 5.604496 9.412638 2.142998 9.806284 5.337800 42 H 1.080399 6.909021 4.871741 8.183154 3.147900 43 H 7.603206 1.079780 9.804560 2.944171 8.505554 44 H 3.132249 8.544218 5.901771 8.590530 1.080246 45 H 9.154248 2.749579 11.339723 2.161279 9.635643 46 H 7.196668 4.020909 8.792441 2.144872 6.898528 47 H 10.862816 5.081886 13.177282 3.404603 10.968115 48 H 9.295058 5.885251 11.078804 3.404179 8.681509 26 27 28 29 30 26 C 0.000000 27 C 2.412876 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807305 6.140255 8.074905 7.518564 8.387754 33 H 5.724531 4.787566 6.794045 6.022857 6.923431 34 H 6.984825 6.322550 8.189324 7.630416 8.475213 35 H 6.201082 4.735752 7.148513 5.915599 7.027940 36 H 7.666719 6.401533 8.731072 7.638365 8.720932 37 H 6.497576 5.640395 7.608576 6.886866 7.780709 38 H 6.924793 5.149718 7.760956 6.221512 7.457398 39 H 8.772272 6.956581 9.650647 8.027887 9.321808 40 H 11.142447 10.192743 12.370525 11.518858 12.544991 41 H 11.187976 9.439855 12.114733 10.513983 11.810245 42 H 9.236953 8.417136 10.346155 9.618948 10.521124 43 H 2.934368 4.300255 4.263921 5.301927 5.288489 44 H 9.791058 8.146156 10.496834 8.975722 10.125522 45 H 1.084571 3.401217 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236425 3.322793 0.000000 34 H 9.838782 2.599347 1.779409 0.000000 35 H 8.276761 3.058763 4.259739 4.719460 0.000000 36 H 10.007152 2.497068 4.737584 4.538233 1.776550 37 H 9.099167 2.478859 4.892907 4.857137 1.774753 38 H 8.622251 4.034567 2.556314 3.475372 3.465771 39 H 10.471523 4.284523 4.507674 4.623010 3.500549 40 H 13.903444 4.514609 6.141099 4.682131 6.489091 41 H 12.955053 5.776767 6.575481 6.169361 5.545285 42 H 11.799587 4.751281 3.639664 2.544306 6.733421 43 H 6.629449 5.160916 4.660297 5.261526 5.932040 44 H 11.106906 6.907166 4.771390 5.186528 7.116386 45 H 4.584847 6.835931 5.985205 7.040302 6.638649 46 H 4.601286 5.572660 4.242090 5.788049 3.924518 47 H 2.673355 8.952505 7.710906 9.048745 8.151754 48 H 2.675252 8.047987 6.473203 8.134807 6.156989 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807087 0.000000 39 H 3.112144 4.660657 2.414701 0.000000 40 H 5.009878 6.209465 6.026412 4.947787 0.000000 41 H 4.499233 6.267759 4.753829 2.497872 4.296042 42 H 6.248788 7.041060 4.525598 5.267588 4.288019 43 H 6.833544 5.631240 6.633584 8.310231 9.343370 44 H 7.179933 8.307801 3.719952 4.594409 6.798943 45 H 7.953423 6.666602 7.480509 9.285828 11.195882 46 H 5.599687 5.074287 4.191422 5.927644 9.422315 47 H 9.703223 8.499290 8.807743 10.712402 13.282491 48 H 7.902890 7.329293 6.275589 7.992186 11.846299 41 42 43 44 45 41 H 0.000000 42 H 6.055926 0.000000 43 H 10.455580 7.578048 0.000000 44 H 5.572003 4.163240 9.349210 0.000000 45 H 11.632936 9.331757 2.300082 10.314383 0.000000 46 H 8.414607 7.799243 4.763069 7.314112 4.292613 47 H 13.168792 11.199458 4.723367 11.467282 2.457632 48 H 10.448731 9.981567 6.318055 8.883048 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520565959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098823790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000117 -0.000001725 -0.000001133 2 9 0.000000035 -0.000001189 -0.000000481 3 9 -0.000000065 0.000000886 -0.000000274 4 8 0.000000033 0.000000822 0.000000297 5 7 0.000000023 -0.000000524 0.000001494 6 7 0.000000003 -0.000000177 -0.000000702 7 7 0.000000038 0.000000294 0.000001929 8 7 0.000000037 -0.000000544 0.000002568 9 7 -0.000000206 0.000001069 0.000000456 10 6 -0.000000071 0.000000039 -0.000000014 11 6 -0.000000031 -0.000000157 -0.000001022 12 6 0.000000074 -0.000000696 0.000000686 13 6 -0.000000080 0.000000305 -0.000000159 14 6 -0.000000019 0.000000573 -0.000001631 15 6 0.000000102 -0.000000605 -0.000000864 16 6 0.000000026 -0.000000368 -0.000000227 17 6 0.000000001 0.000001162 0.000000129 18 6 -0.000000034 -0.000000749 -0.000000751 19 6 0.000000100 -0.000000170 -0.000000312 20 6 -0.000000108 0.000001362 -0.000000039 21 6 0.000000036 -0.000000853 0.000001901 22 6 0.000000123 -0.000001610 -0.000000820 23 6 -0.000000067 0.000000690 -0.000000259 24 6 0.000000112 -0.000000331 -0.000000464 25 6 -0.000000101 0.000000301 0.000002621 26 6 0.000000003 -0.000000822 -0.000000626 27 6 -0.000000100 0.000000511 -0.000000077 28 6 -0.000000064 -0.000000556 -0.000000127 29 6 -0.000000253 0.000000890 0.000000019 30 6 -0.000000157 0.000000388 -0.000000006 31 6 0.000000456 0.000000975 -0.000000034 32 1 0.000000067 -0.000000733 -0.000001205 33 1 0.000000060 -0.000000733 0.000000793 34 1 0.000000065 -0.000001309 0.000000404 35 1 -0.000000062 0.000001098 -0.000001360 36 1 -0.000000035 0.000000867 -0.000001654 37 1 -0.000000010 0.000000369 -0.000002269 38 1 -0.000000091 0.000000902 0.000000871 39 1 -0.000000114 0.000001659 0.000000167 40 1 0.000000037 -0.000000702 -0.000000516 41 1 -0.000000134 0.000002042 0.000000063 42 1 0.000000069 -0.000001487 0.000001591 43 1 0.000000130 -0.000002138 -0.000000952 44 1 -0.000000057 0.000000767 0.000003098 45 1 0.000000096 -0.000001438 -0.000000931 46 1 -0.000000048 0.000000858 -0.000000018 47 1 0.000000125 -0.000000775 -0.000000501 48 1 -0.000000061 0.000001563 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000044 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 17 115 DE= -3.87D-11 DEPred=-4.22D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00174 0.00312 0.00327 0.00537 0.00617 Eigenvalues --- 0.00920 0.01096 0.01267 0.01506 0.01612 Eigenvalues --- 0.01802 0.01865 0.02005 0.02101 0.02110 Eigenvalues --- 0.02153 0.02164 0.02184 0.02207 0.02209 Eigenvalues --- 0.02215 0.02226 0.02240 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02336 0.02376 0.02514 Eigenvalues --- 0.02531 0.02848 0.02982 0.03314 0.03871 Eigenvalues --- 0.04932 0.05130 0.05236 0.05556 0.05631 Eigenvalues --- 0.05695 0.05815 0.06102 0.06154 0.06925 Eigenvalues --- 0.08056 0.08196 0.08363 0.09395 0.12554 Eigenvalues --- 0.14656 0.15207 0.15596 0.15966 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16022 Eigenvalues --- 0.16027 0.16090 0.16129 0.16365 0.17146 Eigenvalues --- 0.17848 0.19607 0.20570 0.21993 0.22339 Eigenvalues --- 0.22806 0.23219 0.23393 0.24025 0.24228 Eigenvalues --- 0.24438 0.24720 0.24800 0.24982 0.25163 Eigenvalues --- 0.25263 0.25759 0.25945 0.27030 0.27473 Eigenvalues --- 0.28988 0.29748 0.29873 0.31507 0.31840 Eigenvalues --- 0.32572 0.33009 0.33153 0.34241 0.34519 Eigenvalues --- 0.34573 0.34721 0.34886 0.34937 0.35167 Eigenvalues --- 0.35484 0.35503 0.35518 0.35614 0.35660 Eigenvalues --- 0.35741 0.35850 0.36005 0.36123 0.36321 Eigenvalues --- 0.36855 0.40545 0.41049 0.42425 0.42566 Eigenvalues --- 0.43188 0.44031 0.45045 0.45978 0.46512 Eigenvalues --- 0.46792 0.47232 0.47398 0.47752 0.47937 Eigenvalues --- 0.48123 0.49028 0.50327 0.50622 0.52415 Eigenvalues --- 0.52880 0.53664 0.54941 0.56645 0.61444 Eigenvalues --- 0.63530 0.65354 1.28037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.07453474D-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: 0.81061 0.18939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 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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=-3.282821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717583 2.594861 2 9 0 -3.548888 -0.960075 1.777136 3 9 0 -6.994210 -0.946769 -1.385152 4 8 0 -0.814729 0.224354 -1.276491 5 7 0 -2.100914 2.015146 0.698685 6 7 0 1.550648 -1.061461 0.252427 7 7 0 -1.835333 2.723442 -0.423078 8 7 0 -3.641147 3.568916 0.632093 9 7 0 8.615223 1.015965 -1.665465 10 6 0 -1.510279 -0.227856 -0.142803 11 6 0 -0.881162 -1.590423 0.278628 12 6 0 -1.349939 0.812075 0.993782 13 6 0 -2.997591 -0.431970 -0.467435 14 6 0 -0.814165 -2.562899 -0.903309 15 6 0 0.484000 -1.421561 0.894134 16 6 0 -3.942758 -0.784156 0.493854 17 6 0 -3.470347 -0.264260 -1.768850 18 6 0 2.651114 -0.991317 1.079924 19 6 0 -5.287146 -0.962670 0.219533 20 6 0 -4.810674 -0.433981 -2.097310 21 6 0 -3.184594 2.525688 1.303087 22 6 0 2.406355 -1.310030 2.386943 23 6 0 -5.698072 -0.780107 -1.091682 24 6 0 3.944760 -0.575513 0.504431 25 6 0 -2.785596 3.642719 -0.415816 26 6 0 5.143229 -0.716443 1.214022 27 6 0 3.977298 -0.024179 -0.781810 28 6 0 6.345931 -0.306952 0.661221 29 6 0 5.175285 0.386721 -1.344870 30 6 0 6.365650 0.248563 -0.623079 31 6 0 7.609881 0.672919 -1.200427 32 1 0 -1.538165 -2.008878 1.046678 33 1 0 -0.293313 1.071690 1.084157 34 1 0 -1.708883 0.423935 1.946056 35 1 0 -0.148185 -2.172023 -1.673133 36 1 0 -1.807141 -2.710082 -1.334774 37 1 0 -0.434965 -3.531388 -0.568765 38 1 0 -0.996053 1.174872 -1.371500 39 1 0 -2.754123 -0.000323 -2.537214 40 1 0 -5.985246 -1.232258 1.001540 41 1 0 -5.166308 -0.301441 -3.111719 42 1 0 -3.592586 2.113057 2.214426 43 1 0 3.089858 -1.315481 3.222837 44 1 0 -2.856103 4.391363 -1.191375 45 1 0 5.145754 -1.161533 2.203054 46 1 0 3.049108 0.077974 -1.331663 47 1 0 7.270694 -0.420514 1.215392 48 1 0 5.193877 0.815542 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605617 4.266513 6.290415 0.000000 5 N 5.066091 3.480176 6.087665 2.960157 0.000000 6 N 2.560480 5.323560 8.701116 3.096114 4.795682 7 N 5.960085 4.620120 6.403909 2.831146 1.352985 8 N 7.148096 4.672407 5.975259 4.776759 2.188824 9 N 9.352009 12.795384 15.734844 9.471111 11.019218 10 C 3.850967 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368031 2.390864 3.829409 12 C 3.657713 2.930791 6.372649 2.405412 1.448594 13 C 5.008642 2.370848 4.132818 2.418723 2.855214 14 C 3.924691 4.151209 6.406013 2.812125 5.018028 15 C 1.746906 4.154136 7.832254 3.017838 4.304757 16 C 5.227046 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239159 9.955443 4.363784 5.636128 19 C 6.532831 2.334024 2.342933 4.863088 4.387374 20 C 7.389343 4.108552 2.353286 4.132157 4.599849 21 C 5.930196 3.536661 5.813585 4.191255 1.341758 22 C 1.716892 5.996603 10.135644 5.113753 5.849999 23 C 7.487792 3.589080 1.339357 4.989001 4.894732 24 C 3.983822 7.610679 11.107179 5.144338 6.580230 25 C 7.092841 5.155323 6.302020 4.038601 2.088036 26 C 4.711249 8.713745 12.414756 6.525720 7.759172 27 C 4.967393 8.004222 11.026748 4.823899 6.579922 28 C 6.084898 9.978942 13.511343 7.437209 8.760293 29 C 6.286417 9.363331 12.242403 5.992604 7.731168 30 C 6.763064 10.272288 13.434859 7.210089 8.749319 31 C 8.194844 11.664077 14.694795 8.436886 9.985376 32 H 2.779299 2.382554 6.067150 3.302696 4.078058 33 H 3.339760 3.899623 7.421165 2.561741 2.075120 34 H 3.325772 2.308600 6.396129 3.350247 2.059509 35 H 4.385408 4.993791 6.960765 2.518775 5.193366 36 H 4.793117 3.972429 5.478822 3.098256 5.152576 37 H 3.834870 4.670270 7.097213 3.840664 5.928395 38 H 5.210798 4.581361 6.362345 0.972311 2.492477 39 H 6.448015 4.490700 4.494591 2.324037 3.867795 40 H 6.939638 2.571278 2.606877 5.834842 5.072020 41 H 8.342152 5.191410 2.595902 4.751921 5.411321 42 H 5.804311 3.104395 5.821559 4.844605 2.128883 43 H 2.454331 6.803625 11.093148 6.153117 6.663973 44 H 8.041762 6.158725 6.757007 4.640950 3.128744 45 H 4.446545 8.707399 12.660967 7.039551 8.054106 46 H 4.890849 7.367206 10.095603 3.867002 5.864953 47 H 6.788564 10.847582 14.509558 8.485246 9.696724 48 H 7.106891 9.825626 12.351831 6.130642 7.993067 6 7 8 9 10 6 N 0.000000 7 N 5.123151 0.000000 8 N 6.967013 2.255920 0.000000 9 N 7.609351 10.661760 12.728509 0.000000 10 C 3.196933 2.982344 4.422277 10.314620 0.000000 11 C 2.488813 4.473508 5.861845 10.037634 1.558840 12 C 3.531735 2.428255 3.602863 10.315892 1.548867 13 C 4.647682 3.362951 4.198835 11.763896 1.535951 14 C 3.030244 5.405443 6.924481 10.114470 2.552522 15 C 1.295839 4.929037 6.479997 8.866221 2.545058 16 C 5.505697 4.193477 4.365697 12.868799 2.575219 17 C 5.470967 3.662067 4.526250 12.153628 2.547002 18 C 1.378657 6.015535 7.783882 6.865635 4.403989 19 C 6.838587 5.090715 4.838882 14.168418 3.864707 20 C 6.810390 4.650272 4.984036 13.510867 3.841248 21 C 6.032748 2.199831 1.321740 12.260801 3.532128 22 C 2.313046 6.492845 7.965920 7.770606 4.786516 23 C 7.377651 5.257627 5.110415 14.436950 4.329314 24 C 2.455896 6.719588 8.645148 5.390220 5.504292 25 C 6.432641 1.322165 1.354817 11.766059 4.084399 26 C 3.735015 7.950675 9.791231 4.831918 6.808000 27 C 2.834471 6.439316 8.541086 4.834574 5.528410 28 C 4.871461 8.791592 10.712840 3.509026 7.897642 29 C 4.217414 7.447062 9.579364 3.511682 6.820516 30 C 5.066253 8.568615 10.617730 2.595391 7.904929 31 C 6.467856 9.696442 11.761401 1.159592 9.225361 32 H 3.327041 4.964207 5.975466 10.936027 2.141887 33 H 2.939779 2.716224 4.201011 9.323387 2.162234 34 H 3.962238 3.304016 3.918041 10.953573 2.197182 35 H 2.797706 5.326789 7.104451 9.325269 2.824358 36 H 4.063484 5.509552 6.830663 11.073322 2.769543 37 H 3.273768 6.411331 7.882638 10.187595 3.500153 38 H 3.758193 2.000491 4.091742 9.617084 1.934366 39 H 5.238240 3.568283 4.854975 11.447917 2.707789 40 H 7.574961 5.907527 5.355610 15.011366 4.726909 41 H 7.550669 5.241574 5.596598 13.919691 4.710246 42 H 6.354516 3.227528 2.150735 12.856430 3.920766 43 H 3.355149 7.339149 8.710666 7.736976 5.802734 44 H 7.158024 2.101002 2.148895 11.967013 4.924218 45 H 4.091424 8.409827 10.102212 5.634195 7.118818 46 H 2.460291 5.628659 7.797597 5.654458 4.721751 47 H 5.835841 9.771836 11.632887 3.488635 8.887480 48 H 4.849644 7.531669 9.719798 3.493040 7.131890 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490289 17 C 3.557352 3.645101 1.394742 3.617762 4.905883 18 C 3.671236 4.389541 5.883456 4.290831 2.217208 19 C 4.450872 4.387571 2.448597 4.881502 5.828532 20 C 4.735346 4.804601 2.437983 4.682949 6.160975 21 C 4.826768 2.529446 3.452167 6.031652 5.404313 22 C 3.915530 4.533649 6.174228 4.771497 2.436466 23 C 5.073163 5.078431 2.793471 5.202535 6.524794 24 C 4.936654 5.495335 7.011517 5.345914 3.583926 25 C 5.612032 3.472840 4.080527 6.529463 6.168724 26 C 6.158903 6.674287 8.317522 6.586579 4.723127 27 C 5.213663 5.677279 6.993869 5.423834 4.118810 28 C 7.350140 7.783909 9.412274 7.668378 5.971503 29 C 6.574602 6.944693 8.260511 6.690945 5.503742 30 C 7.530686 7.903297 9.389230 7.715737 6.299608 31 C 8.911124 9.225633 10.690020 9.029028 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175110 2.618515 34 H 2.742823 1.089183 2.866755 4.223811 3.053053 35 H 2.164460 4.178695 3.549733 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222263 2.418970 2.721292 3.771368 3.750349 39 H 3.737027 3.885828 2.128282 3.605534 4.927424 40 H 5.167451 5.066106 3.424095 5.669138 6.472906 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981456 2.865657 3.744805 6.269327 5.554750 43 H 4.951056 5.404348 7.173265 5.815713 3.496370 44 H 6.468622 4.455866 4.879411 7.253568 7.021091 45 H 6.341221 6.895759 8.601038 6.865417 4.849004 46 H 4.563289 5.029733 6.129397 4.699210 3.712486 47 H 8.288484 8.711125 10.405274 8.628073 6.867643 48 H 7.039469 7.344274 8.494967 7.041000 6.135946 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790906 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490664 4.159598 6.817229 4.214671 4.792335 22 C 6.646169 7.273230 1.367401 8.000517 8.541749 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890284 7.761990 1.475672 9.244412 9.134917 25 C 4.665163 4.190951 7.298585 5.279302 4.852613 26 C 9.114734 9.126646 2.510812 10.480570 10.494040 27 C 8.058050 7.516601 2.481970 9.365541 8.895331 28 C 10.301110 10.112684 3.780919 11.659911 11.493279 29 C 9.374996 8.680465 3.761656 10.664458 10.047839 30 C 10.420045 9.915776 4.270282 11.745839 11.293779 31 C 11.766781 11.134310 5.706055 13.077643 12.501992 32 H 2.754565 3.834607 4.311216 3.979143 4.803569 33 H 4.136553 4.474143 3.595228 5.461187 5.726721 34 H 2.925504 4.168560 4.665051 4.208030 5.167778 35 H 4.584844 3.832164 4.099934 5.608354 4.993948 36 H 3.407922 2.989434 5.353592 4.192822 3.844906 37 H 4.580508 4.618211 4.323658 5.546475 5.574693 38 H 4.000050 2.889830 4.899355 5.051133 4.203158 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387747 4.640373 7.064561 4.038715 5.153854 43 H 7.562231 8.310131 2.211256 8.906093 9.565532 44 H 5.550388 4.731342 8.028791 6.047007 5.284412 45 H 9.255530 9.529864 2.741099 10.621643 10.869817 46 H 7.277497 6.543053 2.667870 8.542966 7.913563 47 H 11.242524 11.148994 4.656682 12.608925 12.527315 48 H 9.698978 8.749938 4.629153 10.934677 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793826 8.835348 0.000000 24 C 7.815561 2.539697 9.776177 0.000000 25 C 2.088440 7.703345 5.338605 7.996126 0.000000 26 C 8.937112 3.036210 11.083958 1.399896 9.193744 27 C 7.882976 3.763280 9.709800 1.399801 7.701741 28 C 9.963270 4.416395 12.180088 2.421225 10.007232 29 C 9.026318 4.946956 10.938714 2.420743 8.651028 30 C 10.005127 5.212051 12.116565 2.794833 9.762610 31 C 11.234813 6.624047 13.387484 4.230630 10.839800 32 H 4.831021 4.224208 4.836040 5.693069 5.969549 33 H 3.243693 3.828583 6.113497 4.583735 3.882214 34 H 2.647357 4.487337 5.156665 5.919533 4.135012 35 H 6.336099 4.873697 5.751240 4.903348 6.507534 36 H 6.022372 5.793520 4.350085 6.404953 6.493068 37 H 6.910315 4.663019 5.961818 5.391748 7.550939 38 H 3.710502 5.645973 5.099923 5.567280 3.194693 39 H 4.616703 7.252116 3.371122 7.379531 4.215813 40 H 4.696460 8.505548 2.160668 9.964108 6.001005 41 H 5.604494 9.412638 2.142998 9.806284 5.337798 42 H 1.080399 6.909022 4.871737 8.183159 3.147900 43 H 7.603208 1.079780 9.804560 2.944171 8.505557 44 H 3.132249 8.544220 5.901765 8.590539 1.080246 45 H 9.154247 2.749577 11.339724 2.161279 9.635644 46 H 7.196683 4.020910 8.792443 2.144872 6.898547 47 H 10.862819 5.081886 13.177283 3.404604 10.968120 48 H 9.295075 5.885252 11.078807 3.404179 8.681530 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807305 6.140254 8.074906 7.518563 8.387754 33 H 5.724532 4.787575 6.794048 6.022866 6.923437 34 H 6.984824 6.322556 8.189324 7.630422 8.475217 35 H 6.201083 4.735746 7.148513 5.915594 7.027937 36 H 7.666720 6.401529 8.731072 7.638361 8.720929 37 H 6.497576 5.640387 7.608575 6.886859 7.780704 38 H 6.924795 5.149726 7.760960 6.221519 7.457403 39 H 8.772272 6.956582 9.650647 8.027888 9.321809 40 H 11.142448 10.192745 12.370527 11.518861 12.544993 41 H 11.187976 9.439855 12.114733 10.513984 11.810245 42 H 9.236955 8.417146 10.346160 9.618960 10.521134 43 H 2.934367 4.300257 4.263921 5.301928 5.288489 44 H 9.791064 8.146172 10.496843 8.975740 10.125536 45 H 1.084571 3.401218 2.132600 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236432 3.322794 0.000000 34 H 9.838786 2.599347 1.779409 0.000000 35 H 8.276758 3.058763 4.259740 4.719460 0.000000 36 H 10.007150 2.497068 4.737584 4.538233 1.776550 37 H 9.099162 2.478859 4.892908 4.857136 1.774753 38 H 8.622258 4.034567 2.556314 3.475372 3.465771 39 H 10.471525 4.284522 4.507674 4.623011 3.500547 40 H 13.903447 4.514610 6.141100 4.682132 6.489091 41 H 12.955054 5.776766 6.575481 6.169363 5.545283 42 H 11.799597 4.751277 3.639665 2.544306 6.733418 43 H 6.629450 5.160916 4.660298 5.261526 5.932040 44 H 11.106923 6.907165 4.771391 5.186528 7.116386 45 H 4.584847 6.835932 5.985204 7.040299 6.638652 46 H 4.601286 5.572659 4.242103 5.788058 3.924508 47 H 2.673355 8.952505 7.710907 9.048744 8.151756 48 H 2.675252 8.047986 6.473215 8.134816 6.156981 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807087 0.000000 39 H 3.112142 4.660655 2.414701 0.000000 40 H 5.009878 6.209466 6.026411 4.947787 0.000000 41 H 4.499231 6.267757 4.753828 2.497872 4.296042 42 H 6.248784 7.041057 4.525598 5.267588 4.288012 43 H 6.833544 5.631240 6.633585 8.310231 9.343371 44 H 7.179930 8.307800 3.719952 4.594408 6.798935 45 H 7.953426 6.666605 7.480509 9.285828 11.195883 46 H 5.599680 5.074276 4.191432 5.927645 9.422318 47 H 9.703224 8.499291 8.807745 10.712402 13.282492 48 H 7.902884 7.329283 6.275598 7.992188 11.846302 41 42 43 44 45 41 H 0.000000 42 H 6.055924 0.000000 43 H 10.455579 7.578049 0.000000 44 H 5.572000 4.163240 9.349213 0.000000 45 H 11.632935 9.331756 2.300079 10.314384 0.000000 46 H 8.414607 7.799257 4.763071 7.314132 4.292613 47 H 13.168792 11.199460 4.723366 11.467288 2.457632 48 H 10.448732 9.981583 6.318057 8.883071 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629143 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520014707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098272425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000086 -0.000001714 -0.000001123 2 9 0.000000074 -0.000001208 -0.000000422 3 9 -0.000000069 0.000000891 -0.000000278 4 8 -0.000000009 0.000000848 0.000000269 5 7 -0.000000047 -0.000000503 0.000001465 6 7 0.000000014 -0.000000213 -0.000000674 7 7 -0.000000065 0.000000189 0.000001853 8 7 0.000000133 -0.000000434 0.000002624 9 7 -0.000000057 0.000001134 0.000000376 10 6 -0.000000015 0.000000048 -0.000000006 11 6 0.000000004 -0.000000175 -0.000000979 12 6 0.000000057 -0.000000721 0.000000639 13 6 -0.000000035 0.000000301 -0.000000098 14 6 -0.000000029 0.000000590 -0.000001614 15 6 0.000000066 -0.000000617 -0.000000906 16 6 0.000000044 -0.000000354 -0.000000273 17 6 -0.000000059 0.000001158 0.000000047 18 6 0.000000014 -0.000000729 -0.000000724 19 6 -0.000000027 -0.000000172 -0.000000402 20 6 -0.000000115 0.000001362 -0.000000028 21 6 0.000000076 -0.000000863 0.000001890 22 6 0.000000107 -0.000001593 -0.000000884 23 6 0.000000005 0.000000693 -0.000000200 24 6 0.000000045 -0.000000342 -0.000000488 25 6 -0.000000070 0.000000290 0.000002644 26 6 0.000000112 -0.000000833 -0.000000666 27 6 -0.000000006 0.000000575 -0.000000119 28 6 0.000000037 -0.000000402 -0.000000592 29 6 0.000000096 0.000000926 0.000000231 30 6 0.000000018 0.000000433 -0.000000035 31 6 -0.000000274 0.000000721 0.000000318 32 1 0.000000050 -0.000000738 -0.000001196 33 1 0.000000046 -0.000000735 0.000000793 34 1 0.000000067 -0.000001317 0.000000420 35 1 -0.000000060 0.000001091 -0.000001369 36 1 -0.000000045 0.000000862 -0.000001660 37 1 -0.000000007 0.000000358 -0.000002270 38 1 -0.000000075 0.000000894 0.000000890 39 1 -0.000000105 0.000001660 0.000000171 40 1 0.000000054 -0.000000699 -0.000000508 41 1 -0.000000121 0.000002041 0.000000083 42 1 0.000000078 -0.000001483 0.000001626 43 1 0.000000143 -0.000002131 -0.000000933 44 1 -0.000000055 0.000000772 0.000003105 45 1 0.000000090 -0.000001531 -0.000000915 46 1 -0.000000082 0.000000918 0.000000010 47 1 0.000000024 -0.000000847 -0.000000541 48 1 -0.000000116 0.000001594 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000065 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 17 116 DE= 4.09D-12 DEPred=-3.28D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.28007464D-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= 2.30446604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13927 D3 -0.00588 0.00000 0.00000 -0.00000 -0.00000 -0.00589 D4 3.12240 -0.00000 0.00000 -0.00001 -0.00001 3.12239 D5 -2.82995 -0.00000 0.00000 -0.00001 -0.00001 -2.82996 D6 -0.74460 0.00000 0.00000 -0.00001 -0.00001 -0.74461 D7 1.37091 0.00000 0.00000 -0.00001 -0.00001 1.37090 D8 3.03570 0.00000 0.00000 0.00000 0.00000 3.03570 D9 0.01153 0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00001 0.00001 -1.03267 D11 1.05083 0.00000 0.00000 0.00001 0.00001 1.05083 D12 3.11658 0.00000 0.00000 0.00001 0.00001 3.11659 D13 1.96417 0.00000 0.00000 0.00001 0.00001 1.96418 D14 -2.23552 0.00000 0.00000 0.00001 0.00001 -2.23551 D15 -0.16976 0.00000 0.00000 0.00001 0.00001 -0.16975 D16 -0.01784 -0.00000 0.00000 0.00000 0.00000 -0.01783 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 -0.00000 0.00000 -0.00000 -0.00000 -3.02674 D19 0.11945 -0.00000 0.00000 -0.00000 -0.00000 0.11945 D20 -0.00581 0.00000 0.00000 0.00000 0.00000 -0.00581 D21 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D22 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12671 0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D31 1.26214 0.00000 0.00000 0.00000 0.00000 1.26214 D32 -2.97465 0.00000 0.00000 0.00000 0.00000 -2.97465 D33 -2.97529 0.00000 0.00000 0.00000 0.00000 -2.97529 D34 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80828 D35 1.23811 0.00000 0.00000 0.00000 0.00000 1.23812 D36 1.19094 0.00000 0.00000 0.00000 0.00000 1.19094 D37 -2.92524 0.00000 0.00000 0.00000 0.00000 -2.92524 D38 -0.87884 0.00000 0.00000 0.00000 0.00000 -0.87884 D39 1.23647 -0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84735 0.00000 0.00000 -0.00000 -0.00000 -0.84735 D41 -2.95359 0.00000 0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99251 -0.00000 0.00000 -0.00000 -0.00000 -2.99251 D43 1.20685 -0.00000 0.00000 -0.00000 -0.00000 1.20685 D44 -0.89938 -0.00000 0.00000 -0.00000 -0.00000 -0.89939 D45 -0.88365 -0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96748 0.00000 0.00000 -0.00000 -0.00000 -2.96748 D47 1.20947 0.00000 0.00000 -0.00000 -0.00000 1.20947 D48 -3.05924 0.00000 0.00000 0.00000 0.00000 -3.05924 D49 0.07890 0.00000 0.00000 0.00000 0.00000 0.07891 D50 1.16215 0.00000 0.00000 0.00000 0.00000 1.16215 D51 -1.98289 0.00000 0.00000 0.00000 0.00000 -1.98289 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.18195 -0.00000 0.00000 0.00000 0.00000 2.18195 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 D64 -1.21802 0.00000 0.00000 0.00000 0.00000 -1.21802 D65 -2.17723 0.00000 0.00000 -0.00000 -0.00000 -2.17723 D66 0.95925 0.00000 0.00000 -0.00000 -0.00000 0.95925 D67 -0.10619 0.00000 0.00000 -0.00000 -0.00000 -0.10620 D68 3.03028 0.00000 0.00000 -0.00000 -0.00000 3.03028 D69 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D70 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12286 0.00000 0.00000 0.00001 0.00001 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93298 0.00000 0.00000 0.00008 0.00008 -2.93290 D90 0.21044 0.00000 0.00000 0.00009 0.00009 0.21053 D91 0.22418 0.00000 0.00000 0.00009 0.00009 0.22428 D92 -2.91558 0.00000 0.00000 0.00009 0.00009 -2.91548 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00000 0.00001 0.00001 -3.11733 D105 3.13161 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12259 0.00000 0.00000 -0.00001 -0.00001 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.704333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717569 2.594869 2 9 0 -3.548887 -0.960058 1.777144 3 9 0 -6.994214 -0.946776 -1.385138 4 8 0 -0.814729 0.224336 -1.276498 5 7 0 -2.100907 2.015149 0.698662 6 7 0 1.550647 -1.061466 0.252429 7 7 0 -1.835333 2.723431 -0.423112 8 7 0 -3.641134 3.568924 0.632064 9 7 0 8.615220 1.015986 -1.665450 10 6 0 -1.510279 -0.227863 -0.142805 11 6 0 -0.881163 -1.590427 0.278637 12 6 0 -1.349935 0.812079 0.993769 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814166 -2.562912 -0.903293 15 6 0 0.483999 -1.421561 0.894141 16 6 0 -3.942759 -0.784151 0.493861 17 6 0 -3.470349 -0.264280 -1.768849 18 6 0 2.651112 -0.991316 1.079925 19 6 0 -5.287147 -0.962665 0.219544 20 6 0 -4.810677 -0.434001 -2.097305 21 6 0 -3.184579 2.525704 1.303067 22 6 0 2.406354 -1.310014 2.386949 23 6 0 -5.698074 -0.780115 -1.091673 24 6 0 3.944759 -0.575512 0.504432 25 6 0 -2.785590 3.642713 -0.415852 26 6 0 5.143238 -0.716529 1.213988 27 6 0 3.977284 -0.024088 -0.781771 28 6 0 6.345940 -0.307032 0.661191 29 6 0 5.175270 0.386818 -1.344826 30 6 0 6.365647 0.248575 -0.623070 31 6 0 7.609878 0.672937 -1.200413 32 1 0 -1.538165 -2.008876 1.046690 33 1 0 -0.293308 1.071691 1.084141 34 1 0 -1.708879 0.423949 1.946048 35 1 0 -0.148183 -2.172043 -1.673118 36 1 0 -1.807142 -2.710096 -1.334759 37 1 0 -0.434970 -3.531400 -0.568740 38 1 0 -0.996058 1.174852 -1.371518 39 1 0 -2.754126 -0.000352 -2.537217 40 1 0 -5.985247 -1.232243 1.001554 41 1 0 -5.166313 -0.301471 -3.111715 42 1 0 -3.592567 2.113087 2.214416 43 1 0 3.089858 -1.315448 3.222842 44 1 0 -2.856100 4.391347 -1.191420 45 1 0 5.145769 -1.161696 2.202986 46 1 0 3.049085 0.078128 -1.331597 47 1 0 7.270712 -0.420663 1.215333 48 1 0 5.193854 0.815709 -2.340334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742505 4.676588 0.000000 4 O 4.605616 4.266514 6.290417 0.000000 5 N 5.066091 3.480176 6.087666 2.960156 0.000000 6 N 2.560480 5.323560 8.701117 3.096112 4.795679 7 N 5.960086 4.620117 6.403903 2.831143 1.352985 8 N 7.148094 4.672408 5.975266 4.776761 2.188824 9 N 9.352005 12.795378 15.734848 9.471110 11.019198 10 C 3.850966 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368032 2.390863 3.829410 12 C 3.657713 2.930791 6.372649 2.405411 1.448595 13 C 5.008641 2.370848 4.132818 2.418725 2.855215 14 C 3.924691 4.151215 6.406018 2.812123 5.018029 15 C 1.746906 4.154137 7.832254 3.017837 4.304756 16 C 5.227045 1.353843 3.587264 3.733067 3.357148 17 C 6.243276 3.614462 3.609800 2.744718 3.627641 18 C 2.535911 6.239157 9.955443 4.363782 5.636123 19 C 6.532830 2.334024 2.342933 4.863089 4.387374 20 C 7.389343 4.108553 2.353286 4.132159 4.599851 21 C 5.930194 3.536665 5.813595 4.191258 1.341758 22 C 1.716892 5.996602 10.135643 5.113751 5.849994 23 C 7.487792 3.589080 1.339357 4.989003 4.894733 24 C 3.983820 7.610677 11.107180 5.144336 6.580223 25 C 7.092841 5.155322 6.302019 4.038602 2.088036 26 C 4.711248 8.713753 12.414758 6.525727 7.759205 27 C 4.967389 8.004207 11.026748 4.823884 6.579862 28 C 6.084896 9.978948 13.511345 7.437215 8.760318 29 C 6.286412 9.363317 12.242404 5.992592 7.731111 30 C 6.763060 10.272284 13.434862 7.210087 8.749303 31 C 8.194839 11.664071 14.694798 8.436885 9.985358 32 H 2.779299 2.382559 6.067150 3.302696 4.078061 33 H 3.339759 3.899623 7.421165 2.561739 2.075120 34 H 3.325772 2.308600 6.396128 3.350247 2.059509 35 H 4.385405 4.993797 6.960772 2.518775 5.193367 36 H 4.793118 3.972436 5.478828 3.098253 5.152576 37 H 3.834871 4.670273 7.097215 3.840663 5.928395 38 H 5.210801 4.581359 6.362339 0.972311 2.492477 39 H 6.448013 4.490700 4.494592 2.324039 3.867797 40 H 6.939638 2.571278 2.606877 5.834843 5.072021 41 H 8.342152 5.191410 2.595903 4.751924 5.411323 42 H 5.804308 3.104406 5.821577 4.844610 2.128884 43 H 2.454333 6.803623 11.093147 6.153113 6.663963 44 H 8.041763 6.158722 6.757002 4.640950 3.128745 45 H 4.446545 8.707414 12.660964 7.039562 8.054170 46 H 4.890843 7.367180 10.095601 3.866972 5.864847 47 H 6.788564 10.847595 14.509561 8.485258 9.696772 48 H 7.106886 9.825604 12.351833 6.130623 7.992979 6 7 8 9 10 6 N 0.000000 7 N 5.123149 0.000000 8 N 6.967010 2.255919 0.000000 9 N 7.609353 10.661745 12.728482 0.000000 10 C 3.196932 2.982342 4.422279 10.314618 0.000000 11 C 2.488813 4.473507 5.861848 10.037637 1.558840 12 C 3.531733 2.428256 3.602863 10.315878 1.548868 13 C 4.647682 3.362947 4.198840 11.763896 1.535952 14 C 3.030244 5.405439 6.924484 10.114480 2.552522 15 C 1.295840 4.929037 6.479996 8.866221 2.545057 16 C 5.505697 4.193473 4.365701 12.868797 2.575219 17 C 5.470967 3.662063 4.526257 12.153631 2.547002 18 C 1.378657 6.015534 7.783876 6.865633 4.403988 19 C 6.838587 5.090710 4.838887 14.168417 3.864707 20 C 6.810390 4.650266 4.984045 13.510872 3.841249 21 C 6.032744 2.199831 1.321740 12.260774 3.532132 22 C 2.313047 6.492844 7.965913 7.770600 4.786515 23 C 7.377651 5.257621 5.110422 14.436952 4.329314 24 C 2.455896 6.719584 8.645138 5.390219 5.504291 25 C 6.432640 1.322165 1.354816 11.766038 4.084400 26 C 3.735008 7.950715 9.791268 4.831918 6.808008 27 C 2.834481 6.439255 8.541016 4.834573 5.528395 28 C 4.871457 8.791623 10.712868 3.509026 7.897649 29 C 4.217421 7.447004 9.579294 3.511681 6.820503 30 C 5.066254 8.568603 10.617709 2.595390 7.904927 31 C 6.467857 9.696428 11.761376 1.159592 9.225359 32 H 3.327041 4.964207 5.975470 10.936028 2.141888 33 H 2.939775 2.716228 4.201010 9.323369 2.162234 34 H 3.962236 3.304017 3.918040 10.953558 2.197182 35 H 2.797703 5.326787 7.104455 9.325279 2.824359 36 H 4.063483 5.509547 6.830667 11.073331 2.769542 37 H 3.273770 6.411328 7.882640 10.187611 3.500153 38 H 3.758196 2.000488 4.091741 9.617084 1.934365 39 H 5.238240 3.568279 4.854983 11.447923 2.707789 40 H 7.574962 5.907522 5.355614 15.011364 4.726909 41 H 7.550670 5.241569 5.596607 13.919699 4.710247 42 H 6.354513 3.227529 2.150734 12.856400 3.920772 43 H 3.355149 7.339143 8.710653 7.736963 5.802731 44 H 7.158023 2.101002 2.148895 11.966994 4.924219 45 H 4.091408 8.409898 10.102288 5.634197 7.118832 46 H 2.460311 5.628544 7.797477 5.654457 4.721722 47 H 5.835833 9.771892 11.632944 3.488634 8.887492 48 H 4.849656 7.531574 9.719689 3.493039 7.131871 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891779 3.867123 2.493729 0.000000 16 C 3.173290 3.085546 1.393360 3.860585 4.490289 17 C 3.557352 3.645102 1.394742 3.617763 4.905883 18 C 3.671235 4.389537 5.883455 4.290830 2.217207 19 C 4.450873 4.387571 2.448597 4.881507 5.828533 20 C 4.735346 4.804602 2.437983 4.682951 6.160976 21 C 4.826771 2.529445 3.452176 6.031658 5.404312 22 C 3.915531 4.533645 6.174228 4.771499 2.436466 23 C 5.073164 5.078431 2.793470 5.202539 6.524794 24 C 4.936655 5.495329 7.011517 5.345916 3.583926 25 C 5.612033 3.472841 4.080528 6.529463 6.168724 26 C 6.158895 6.674311 8.317528 6.586552 4.723121 27 C 5.213673 5.677233 6.993860 5.423872 4.118816 28 C 7.350134 7.783927 9.412280 7.668359 5.971498 29 C 6.574612 6.944652 8.260505 6.690980 5.503747 30 C 7.530688 7.903285 9.389230 7.715744 6.299608 31 C 8.911127 9.225619 10.690020 9.029037 7.717009 32 H 1.093918 2.827723 2.628518 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742824 1.089183 2.866755 4.223813 3.053052 35 H 2.164459 4.178694 3.549738 1.090386 2.748399 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418971 2.721288 3.771366 3.750352 39 H 3.737025 3.885828 2.128281 3.605532 4.927423 40 H 5.167453 5.066106 3.424095 5.669144 6.472907 41 H 5.614125 5.714870 3.422368 5.378887 7.016232 42 H 4.981463 2.865658 3.744818 6.269337 5.554750 43 H 4.951057 5.404341 7.173263 5.815717 3.496371 44 H 6.468622 4.455867 4.879410 7.253567 7.021091 45 H 6.341202 6.895808 8.601045 6.865363 4.848990 46 H 4.563308 5.029651 6.129380 4.699282 3.712498 47 H 8.288475 8.711159 10.405283 8.628039 6.867637 48 H 7.039484 7.344211 8.494956 7.041057 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790905 0.000000 19 C 1.383653 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159608 6.817222 4.214680 4.792346 22 C 6.646168 7.273229 1.367401 8.000516 8.541749 23 C 2.365390 2.384829 8.629563 1.386173 1.385123 24 C 7.890283 7.761991 1.475672 9.244411 9.134918 25 C 4.665162 4.190953 7.298582 5.279301 4.852614 26 C 9.114740 9.126649 2.510810 10.480573 10.494042 27 C 8.058039 7.516599 2.481969 9.365534 8.895331 28 C 10.301115 10.112688 3.780917 11.659915 11.493282 29 C 9.374988 8.680465 3.761655 10.664452 10.047842 30 C 10.420043 9.915778 4.270280 11.745838 11.293782 31 C 11.766778 11.134313 5.706053 13.077642 12.501997 32 H 2.754567 3.834607 4.311216 3.979144 4.803568 33 H 4.136553 4.474144 3.595223 5.461187 5.726721 34 H 2.925503 4.168560 4.665047 4.208030 5.167779 35 H 4.584850 3.832168 4.099930 5.608361 4.993954 36 H 3.407928 2.989433 5.353591 4.192828 3.844907 37 H 4.580511 4.618210 4.323659 5.546478 5.574693 38 H 4.000047 2.889825 4.899358 5.051128 4.203153 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163554 8.897071 3.398392 1.083083 42 H 3.387762 4.640389 7.064553 4.038733 5.153871 43 H 7.562229 8.310130 2.211255 8.906092 9.565531 44 H 5.550386 4.731341 8.028789 6.047004 5.284410 45 H 9.255538 9.529865 2.741096 10.621647 10.869815 46 H 7.277479 6.543047 2.667870 8.542953 7.913561 47 H 11.242534 11.149000 4.656681 12.608933 12.527319 48 H 9.698964 8.749937 4.629152 10.934669 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793837 8.835348 0.000000 24 C 7.815550 2.539695 9.776177 0.000000 25 C 2.088441 7.703342 5.338605 7.996120 0.000000 26 C 8.937144 3.036213 11.083960 1.399896 9.193785 27 C 7.882910 3.763271 9.709798 1.399801 7.701674 28 C 9.963293 4.416396 12.180091 2.421224 10.007265 29 C 9.026254 4.946947 10.938713 2.420743 8.650962 30 C 10.005106 5.212045 12.116566 2.794831 9.762595 31 C 11.234788 6.624041 13.387486 4.230629 10.839781 32 H 4.831027 4.224209 4.836041 5.693069 5.969552 33 H 3.243691 3.828577 6.113498 4.583726 3.882216 34 H 2.647355 4.487334 5.156665 5.919527 4.135011 35 H 6.336104 4.873695 5.751247 4.903347 6.507536 36 H 6.022380 5.793521 4.350089 6.404954 6.493067 37 H 6.910320 4.663023 5.961820 5.391753 7.550939 38 H 3.710503 5.645976 5.099918 5.567283 3.194692 39 H 4.616712 7.252115 3.371122 7.379532 4.215816 40 H 4.696468 8.505547 2.160668 9.964107 6.001003 41 H 5.604506 9.412638 2.142998 9.806286 5.337799 42 H 1.080399 6.909012 4.871755 8.183146 3.147900 43 H 7.603193 1.079780 9.804559 2.944165 8.505548 44 H 3.132250 8.544218 5.901761 8.590534 1.080246 45 H 9.154315 2.749588 11.339723 2.161278 9.635721 46 H 7.196572 4.020899 8.792437 2.144873 6.898426 47 H 10.862867 5.081890 13.177287 3.404603 10.968181 48 H 9.294977 5.885241 11.078805 3.404178 8.681423 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387755 33 H 5.724563 4.787516 6.794070 6.022813 6.923422 34 H 6.984848 6.322514 8.189341 7.630383 8.475205 35 H 6.201052 4.735788 7.148490 5.915633 7.027943 36 H 7.666694 6.401563 8.731052 7.638394 8.720936 37 H 6.497539 5.640443 7.608549 6.886911 7.780717 38 H 6.924819 5.149698 7.760981 6.221496 7.457404 39 H 8.772274 6.956581 9.650651 8.027890 9.321812 40 H 11.142453 10.192737 12.370531 11.518854 12.544991 41 H 11.187976 9.439859 12.114736 10.513990 11.810250 42 H 9.236983 8.417083 10.346178 9.618897 10.521110 43 H 2.934376 4.300239 4.263922 5.301909 5.288478 44 H 9.791108 8.146104 10.496880 8.975673 10.125523 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236415 3.322795 0.000000 34 H 9.838772 2.599351 1.779409 0.000000 35 H 8.276767 3.058763 4.259737 4.719461 0.000000 36 H 10.007158 2.497069 4.737582 4.538236 1.776550 37 H 9.099178 2.478857 4.892907 4.857138 1.774753 38 H 8.622258 4.034567 2.556318 3.475373 3.465770 39 H 10.471529 4.284520 4.507675 4.623012 3.500549 40 H 13.903445 4.514613 6.141100 4.682132 6.489099 41 H 12.955060 5.776765 6.575482 6.169364 5.545289 42 H 11.799570 4.751287 3.639662 2.544305 6.733427 43 H 6.629437 5.160919 4.660288 5.261519 5.932040 44 H 11.106905 6.907166 4.771393 5.186528 7.116386 45 H 4.584848 6.835914 5.985265 7.040347 6.638593 46 H 4.601286 5.572675 4.241998 5.787985 3.924594 47 H 2.673354 8.952496 7.710949 9.048777 8.151717 48 H 2.675252 8.048000 6.473137 8.134757 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112136 4.660652 2.414696 0.000000 40 H 5.009887 6.209470 6.026407 4.947787 0.000000 41 H 4.499230 6.267756 4.753823 2.497873 4.296041 42 H 6.248798 7.041066 4.525601 5.267601 4.288028 43 H 6.833548 5.631248 6.633585 8.310229 9.343370 44 H 7.179927 8.307799 3.719951 4.594409 6.798931 45 H 7.953374 6.666529 7.480547 9.285827 11.195889 46 H 5.599745 5.074375 4.191370 5.927642 9.422304 47 H 9.703190 8.499243 8.807778 10.712407 13.282500 48 H 7.902938 7.329363 6.275556 7.992190 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055942 0.000000 43 H 10.455578 7.578033 0.000000 44 H 5.571998 4.163240 9.349205 0.000000 45 H 11.632930 9.331819 2.300112 10.314465 0.000000 46 H 8.414611 7.799154 4.763048 7.314009 4.292612 47 H 13.168794 11.199504 4.723375 11.467354 2.457635 48 H 10.448741 9.981489 6.318034 8.882959 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522683876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100941584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2314 1745. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000140 -0.000001530 -0.000000828 2 9 0.000000183 -0.000001233 -0.000000331 3 9 -0.000000057 0.000000871 -0.000000328 4 8 -0.000000378 0.000000868 0.000000194 5 7 0.000000022 -0.000000510 0.000001327 6 7 -0.000000176 -0.000000252 -0.000000722 7 7 0.000000046 0.000000290 0.000002251 8 7 0.000000108 0.000000062 0.000002943 9 7 -0.000000008 0.000001202 0.000000427 10 6 0.000000137 0.000000193 -0.000000135 11 6 0.000000140 -0.000000351 -0.000000893 12 6 0.000000049 -0.000000732 0.000000714 13 6 0.000000069 0.000000272 0.000000236 14 6 -0.000000074 0.000000690 -0.000001485 15 6 0.000000069 -0.000000614 -0.000001197 16 6 0.000000202 -0.000000226 -0.000000578 17 6 -0.000000111 0.000001125 -0.000000044 18 6 0.000000277 -0.000000393 -0.000000462 19 6 -0.000000186 -0.000000204 -0.000000462 20 6 0.000000058 0.000001389 -0.000000091 21 6 -0.000000114 -0.000000905 0.000001554 22 6 0.000000033 -0.000001907 -0.000001181 23 6 -0.000000066 0.000000685 -0.000000005 24 6 -0.000000114 -0.000000309 -0.000000486 25 6 -0.000000159 -0.000000235 0.000002363 26 6 -0.000000065 -0.000000828 -0.000000645 27 6 0.000000046 0.000000413 -0.000000013 28 6 0.000000147 -0.000000339 -0.000000612 29 6 0.000000026 0.000000940 0.000000046 30 6 -0.000000021 0.000000439 0.000000158 31 6 -0.000000193 0.000000626 0.000000134 32 1 -0.000000020 -0.000000698 -0.000001183 33 1 0.000000039 -0.000000752 0.000000794 34 1 0.000000076 -0.000001330 0.000000453 35 1 -0.000000069 0.000001077 -0.000001403 36 1 -0.000000072 0.000000842 -0.000001695 37 1 0.000000011 0.000000336 -0.000002291 38 1 0.000000058 0.000000878 0.000000867 39 1 -0.000000113 0.000001686 0.000000139 40 1 0.000000082 -0.000000694 -0.000000504 41 1 -0.000000114 0.000002045 0.000000084 42 1 0.000000117 -0.000001593 0.000001598 43 1 0.000000120 -0.000002253 -0.000000901 44 1 -0.000000081 0.000000780 0.000003157 45 1 0.000000122 -0.000001442 -0.000000882 46 1 -0.000000075 0.000000898 -0.000000024 47 1 -0.000000005 -0.000000807 -0.000000495 48 1 -0.000000107 0.000001532 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000070 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 117 DE= -4.55D-11 DEPred=-5.70D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.93642182D-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= 2.30446604D-03 Quartic linear search produced a step of -0.20019. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87519 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92903 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13927 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00589 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82996 0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 0.00000 0.00001 -0.74461 D7 1.37090 0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03570 -0.00000 -0.00000 0.00001 0.00000 3.03571 D9 0.01153 -0.00000 -0.00000 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0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000012 0.000004 NO Predicted change in Energy=-1.269481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717578 2.594865 2 9 0 -3.548885 -0.960063 1.777142 3 9 0 -6.994215 -0.946777 -1.385136 4 8 0 -0.814731 0.224338 -1.276501 5 7 0 -2.100907 2.015148 0.698663 6 7 0 1.550646 -1.061464 0.252428 7 7 0 -1.835332 2.723431 -0.423110 8 7 0 -3.641124 3.568933 0.632074 9 7 0 8.615219 1.015989 -1.665448 10 6 0 -1.510280 -0.227863 -0.142808 11 6 0 -0.881164 -1.590428 0.278632 12 6 0 -1.349935 0.812077 0.993768 13 6 0 -2.997593 -0.431977 -0.467434 14 6 0 -0.814167 -2.562911 -0.903299 15 6 0 0.483998 -1.421562 0.894137 16 6 0 -3.942758 -0.784153 0.493860 17 6 0 -3.470352 -0.264277 -1.768849 18 6 0 2.651111 -0.991318 1.079925 19 6 0 -5.287146 -0.962667 0.219545 20 6 0 -4.810680 -0.433999 -2.097304 21 6 0 -3.184574 2.525707 1.303073 22 6 0 2.406353 -1.310025 2.386946 23 6 0 -5.698076 -0.780115 -1.091671 24 6 0 3.944758 -0.575511 0.504433 25 6 0 -2.785585 3.642717 -0.415846 26 6 0 5.143234 -0.716507 1.213998 27 6 0 3.977286 -0.024109 -0.781779 28 6 0 6.345936 -0.307010 0.661201 29 6 0 5.175272 0.386798 -1.344834 30 6 0 6.365646 0.248576 -0.623069 31 6 0 7.609877 0.672938 -1.200413 32 1 0 -1.538166 -2.008878 1.046684 33 1 0 -0.293308 1.071689 1.084141 34 1 0 -1.708879 0.423945 1.946046 35 1 0 -0.148186 -2.172040 -1.673125 36 1 0 -1.807144 -2.710095 -1.334764 37 1 0 -0.434969 -3.531399 -0.568749 38 1 0 -0.996057 1.174854 -1.371519 39 1 0 -2.754129 -0.000347 -2.537217 40 1 0 -5.985244 -1.232248 1.001555 41 1 0 -5.166316 -0.301467 -3.111713 42 1 0 -3.592560 2.113090 2.214421 43 1 0 3.089857 -1.315467 3.222839 44 1 0 -2.856094 4.391354 -1.191411 45 1 0 5.145764 -1.161655 2.203004 46 1 0 3.049090 0.078092 -1.331612 47 1 0 7.270705 -0.420623 1.215351 48 1 0 5.193859 0.815672 -2.340349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605620 4.266513 6.290416 0.000000 5 N 5.066094 3.480178 6.087667 2.960156 0.000000 6 N 2.560480 5.323556 8.701117 3.096114 4.795676 7 N 5.960089 4.620119 6.403905 2.831143 1.352985 8 N 7.148096 4.672418 5.975282 4.776764 2.188824 9 N 9.352006 12.795375 15.734848 9.471111 11.019196 10 C 3.850968 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368030 2.390863 3.829410 12 C 3.657715 2.930790 6.372649 2.405412 1.448595 13 C 5.008640 2.370848 4.132818 2.418724 2.855215 14 C 3.924690 4.151213 6.406016 2.812123 5.018028 15 C 1.746906 4.154133 7.832253 3.017840 4.304756 16 C 5.227043 1.353844 3.587265 3.733066 3.357148 17 C 6.243276 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239154 9.955442 4.363786 5.636122 19 C 6.532827 2.334024 2.342933 4.863088 4.387375 20 C 7.389341 4.108552 2.353286 4.132158 4.599850 21 C 5.930196 3.536673 5.813603 4.191260 1.341758 22 C 1.716892 5.996598 10.135642 5.113756 5.849997 23 C 7.487789 3.589080 1.339357 4.989002 4.894733 24 C 3.983821 7.610673 11.107179 5.144339 6.580220 25 C 7.092843 5.155328 6.302027 4.038602 2.088036 26 C 4.711249 8.713746 12.414757 6.525728 7.759193 27 C 4.967390 8.004207 11.026749 4.823889 6.579871 28 C 6.084897 9.978942 13.511345 7.437216 8.760307 29 C 6.286413 9.363316 12.242405 5.992596 7.731118 30 C 6.763061 10.272280 13.434862 7.210089 8.749301 31 C 8.194841 11.664068 14.694798 8.436887 9.985356 32 H 2.779298 2.382555 6.067147 3.302696 4.078061 33 H 3.339763 3.899621 7.421165 2.561741 2.075120 34 H 3.325774 2.308598 6.396126 3.350247 2.059509 35 H 4.385407 4.993794 6.960770 2.518773 5.193365 36 H 4.793116 3.972434 5.478827 3.098253 5.152577 37 H 3.834868 4.670272 7.097215 3.840663 5.928395 38 H 5.210804 4.581360 6.362343 0.972311 2.492476 39 H 6.448015 4.490700 4.494592 2.324038 3.867796 40 H 6.939633 2.571278 2.606877 5.834843 5.072022 41 H 8.342151 5.191410 2.595902 4.751922 5.411322 42 H 5.804309 3.104414 5.821585 4.844611 2.128884 43 H 2.454332 6.803620 11.093145 6.153119 6.663970 44 H 8.041765 6.158728 6.757013 4.640951 3.128744 45 H 4.446546 8.707406 12.660964 7.039562 8.054152 46 H 4.890844 7.367183 10.095603 3.866981 5.864867 47 H 6.788564 10.847586 14.509560 8.485257 9.696755 48 H 7.106887 9.825606 12.351834 6.130628 7.992993 6 7 8 9 10 6 N 0.000000 7 N 5.123146 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609352 10.661743 12.728475 0.000000 10 C 3.196932 2.982342 4.422284 10.314617 0.000000 11 C 2.488813 4.473506 5.861852 10.037636 1.558840 12 C 3.531730 2.428256 3.602863 10.315876 1.548867 13 C 4.647681 3.362947 4.198849 11.763896 1.535951 14 C 3.030246 5.405438 6.924490 10.114480 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545057 16 C 5.505695 4.193474 4.365712 12.868795 2.575219 17 C 5.470968 3.662062 4.526267 12.153632 2.547002 18 C 1.378657 6.015533 7.783873 6.865634 4.403988 19 C 6.838586 5.090712 4.838902 14.168417 3.864707 20 C 6.810391 4.650267 4.984057 13.510874 3.841248 21 C 6.032741 2.199831 1.321740 12.260769 3.532135 22 C 2.313046 6.492848 7.965914 7.770602 4.786517 23 C 7.377651 5.257623 5.110437 14.436952 4.329314 24 C 2.455896 6.719582 8.645132 5.390219 5.504290 25 C 6.432637 1.322165 1.354816 11.766033 4.084402 26 C 3.735009 7.950702 9.791250 4.831918 6.808005 27 C 2.834478 6.439265 8.541024 4.834573 5.528397 28 C 4.871458 8.791612 10.712850 3.509026 7.897647 29 C 4.217419 7.447013 9.579300 3.511681 6.820505 30 C 5.066254 8.568601 10.617702 2.595390 7.904926 31 C 6.467857 9.696426 11.761369 1.159592 9.225358 32 H 3.327041 4.964206 5.975475 10.936028 2.141888 33 H 2.939771 2.716228 4.201008 9.323367 2.162234 34 H 3.962233 3.304016 3.918040 10.953557 2.197181 35 H 2.797708 5.326785 7.104458 9.325280 2.824358 36 H 4.063486 5.509547 6.830676 11.073332 2.769543 37 H 3.273771 6.411327 7.882647 10.187609 3.500153 38 H 3.758194 2.000487 4.091745 9.617082 1.934365 39 H 5.238242 3.568278 4.854990 11.447925 2.707789 40 H 7.574959 5.907524 5.355629 15.011362 4.726909 41 H 7.550671 5.241569 5.596619 13.919701 4.710246 42 H 6.354509 3.227528 2.150735 12.856395 3.920775 43 H 3.355149 7.339150 8.710656 7.736967 5.802734 44 H 7.158020 2.101002 2.148895 11.966988 4.924220 45 H 4.091412 8.409879 10.102261 5.634196 7.118829 46 H 2.460305 5.628567 7.797499 5.654457 4.721728 47 H 5.835835 9.771875 11.632918 3.488634 8.887488 48 H 4.849652 7.531591 9.719705 3.493039 7.131874 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490287 17 C 3.557352 3.645101 1.394742 3.617763 4.905883 18 C 3.671235 4.389536 5.883455 4.290832 2.217207 19 C 4.450872 4.387570 2.448597 4.881506 5.828531 20 C 4.735346 4.804601 2.437983 4.682950 6.160975 21 C 4.826774 2.529446 3.452181 6.031661 5.404312 22 C 3.915530 4.533648 6.174228 4.771497 2.436466 23 C 5.073163 5.078431 2.793470 5.202538 6.524793 24 C 4.936654 5.495327 7.011516 5.345917 3.583926 25 C 5.612034 3.472841 4.080532 6.529465 6.168724 26 C 6.158897 6.674302 8.317526 6.586561 4.723123 27 C 5.213670 5.677240 6.993862 5.423864 4.118814 28 C 7.350136 7.783919 9.412278 7.668366 5.971499 29 C 6.574609 6.944657 8.260506 6.690973 5.503745 30 C 7.530688 7.903284 9.389229 7.715745 6.299608 31 C 8.911126 9.225618 10.690019 9.029037 7.717008 32 H 1.093918 2.827723 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742824 1.089183 2.866753 4.223812 3.053052 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771366 3.750352 39 H 3.737026 3.885827 2.128282 3.605534 4.927425 40 H 5.167451 5.066105 3.424094 5.669142 6.472903 41 H 5.614125 5.714869 3.422368 5.378887 7.016231 42 H 4.981465 2.865658 3.744823 6.269340 5.554750 43 H 4.951056 5.404346 7.173264 5.815714 3.496371 44 H 6.468624 4.455867 4.879415 7.253569 7.021091 45 H 6.341207 6.895794 8.601043 6.865378 4.848994 46 H 4.563303 5.029667 6.129384 4.699266 3.712494 47 H 8.288477 8.711147 10.405280 8.628050 6.867638 48 H 7.039480 7.344221 8.494959 7.041045 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790907 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490679 4.159613 6.817219 4.214689 4.792352 22 C 6.646166 7.273230 1.367401 8.000514 8.541749 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890281 7.761992 1.475671 9.244409 9.134919 25 C 4.665168 4.190957 7.298580 5.279308 4.852620 26 C 9.114736 9.126650 2.510811 10.480571 10.494042 27 C 8.058040 7.516601 2.481969 9.365535 8.895333 28 C 10.301111 10.112689 3.780918 11.659912 11.493283 29 C 9.374988 8.680467 3.761655 10.664452 10.047843 30 C 10.420041 9.915780 4.270280 11.745837 11.293783 31 C 11.766777 11.134314 5.706053 13.077641 12.501998 32 H 2.754564 3.834606 4.311216 3.979141 4.803566 33 H 4.136552 4.474144 3.595222 5.461186 5.726721 34 H 2.925501 4.168558 4.665046 4.208027 5.167776 35 H 4.584848 3.832167 4.099934 5.608359 4.993952 36 H 3.407927 2.989435 5.353593 4.192827 3.844907 37 H 4.580511 4.618211 4.323659 5.546478 5.574694 38 H 4.000049 2.889827 4.899359 5.051131 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387770 4.640393 7.064550 4.038742 5.153877 43 H 7.562227 8.310132 2.211255 8.906089 9.565531 44 H 5.550392 4.731347 8.028787 6.047012 5.284418 45 H 9.255534 9.529866 2.741097 10.621644 10.869816 46 H 7.277482 6.543050 2.667871 8.542956 7.913564 47 H 11.242529 11.149000 4.656681 12.608929 12.527319 48 H 9.698966 8.749940 4.629152 10.934670 10.085214 21 22 23 24 25 21 C 0.000000 22 C 6.866301 0.000000 23 C 4.793845 8.835346 0.000000 24 C 7.815545 2.539696 9.776177 0.000000 25 C 2.088440 7.703344 5.338612 7.996116 0.000000 26 C 8.937128 3.036212 11.083959 1.399896 9.193769 27 C 7.882918 3.763273 9.709799 1.399801 7.701684 28 C 9.963278 4.416396 12.180091 2.421225 10.007250 29 C 9.026260 4.946949 10.938714 2.420743 8.650970 30 C 10.005101 5.212047 12.116566 2.794832 9.762590 31 C 11.234783 6.624043 13.387486 4.230629 10.839777 32 H 4.831030 4.224208 4.836038 5.693069 5.969554 33 H 3.243689 3.828581 6.113497 4.583724 3.882214 34 H 2.647356 4.487336 5.156663 5.919525 4.135011 35 H 6.336106 4.873697 5.751245 4.903351 6.507536 36 H 6.022385 5.793520 4.350089 6.404956 6.493072 37 H 6.910324 4.663019 5.961820 5.391752 7.550941 38 H 3.710505 5.645979 5.099921 5.567282 3.194693 39 H 4.616715 7.252118 3.371122 7.379535 4.215818 40 H 4.696477 8.505543 2.160668 9.964104 6.001011 41 H 5.604511 9.412639 2.142998 9.806288 5.337805 42 H 1.080399 6.909012 4.871763 8.183141 3.147900 43 H 7.603197 1.079780 9.804558 2.944167 8.505553 44 H 3.132249 8.544221 5.901771 8.590531 1.080246 45 H 9.154291 2.749586 11.339723 2.161278 9.635697 46 H 7.196593 4.020902 8.792439 2.144873 6.898450 47 H 10.862846 5.081889 13.177286 3.404603 10.968159 48 H 9.294992 5.885244 11.078807 3.404178 8.681441 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140260 8.074901 7.518569 8.387755 33 H 5.724551 4.787525 6.794060 6.022820 6.923420 34 H 6.984839 6.322520 8.189333 7.630388 8.475203 35 H 6.201063 4.735782 7.148499 5.915627 7.027946 36 H 7.666702 6.401557 8.731060 7.638389 8.720937 37 H 6.497549 5.640431 7.608557 6.886899 7.780715 38 H 6.924813 5.149704 7.760975 6.221500 7.457402 39 H 8.772277 6.956585 9.650653 8.027893 9.321815 40 H 11.142448 10.192737 12.370526 11.518854 12.544989 41 H 11.187978 9.439861 12.114738 10.513992 11.810252 42 H 9.236967 8.417090 10.346163 9.618902 10.521105 43 H 2.934374 4.300244 4.263922 5.301915 5.288482 44 H 9.791092 8.146115 10.496864 8.975681 10.125518 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236414 3.322795 0.000000 34 H 9.838771 2.599350 1.779409 0.000000 35 H 8.276769 3.058763 4.259736 4.719460 0.000000 36 H 10.007159 2.497068 4.737583 4.538235 1.776550 37 H 9.099175 2.478858 4.892906 4.857138 1.774753 38 H 8.622256 4.034568 2.556318 3.475373 3.465769 39 H 10.471532 4.284520 4.507675 4.623010 3.500549 40 H 13.903443 4.514609 6.141099 4.682130 6.489096 41 H 12.955062 5.776763 6.575482 6.169361 5.545287 42 H 11.799565 4.751290 3.639659 2.544305 6.733429 43 H 6.629441 5.160917 4.660295 5.261523 5.932041 44 H 11.106900 6.907168 4.771392 5.186528 7.116386 45 H 4.584848 6.835919 5.985247 7.040333 6.638612 46 H 4.601286 5.572670 4.242018 5.787999 3.924577 47 H 2.673355 8.952498 7.710934 9.048765 8.151730 48 H 2.675252 8.047996 6.473150 8.134766 6.157033 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112139 4.660654 2.414698 0.000000 40 H 5.009885 6.209469 6.026409 4.947787 0.000000 41 H 4.499231 6.267757 4.753826 2.497872 4.296042 42 H 6.248803 7.041070 4.525603 5.267604 4.288038 43 H 6.833545 5.631242 6.633590 8.310232 9.343366 44 H 7.179932 8.307801 3.719952 4.594413 6.798940 45 H 7.953389 6.666549 7.480539 9.285830 11.195884 46 H 5.599732 5.074352 4.191384 5.927646 9.422306 47 H 9.703201 8.499256 8.807770 10.712409 13.282494 48 H 7.902928 7.329345 6.275564 7.992193 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455580 7.578035 0.000000 44 H 5.572006 4.163240 9.349211 0.000000 45 H 11.632934 9.331795 2.300104 10.314441 0.000000 46 H 8.414614 7.799172 4.763055 7.314033 4.292613 47 H 13.168796 11.199481 4.723373 11.467331 2.457634 48 H 10.448743 9.981502 6.318041 8.882977 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520636227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098894191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2459 2073. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000123 -0.000001753 -0.000001041 2 9 0.000000084 -0.000001210 -0.000000413 3 9 -0.000000011 0.000000888 -0.000000274 4 8 -0.000000078 0.000000822 0.000000251 5 7 0.000000061 -0.000000565 0.000001637 6 7 0.000000029 -0.000000225 -0.000000724 7 7 0.000000028 0.000000214 0.000001905 8 7 -0.000000055 -0.000000605 0.000002504 9 7 -0.000000088 0.000001099 0.000000397 10 6 0.000000026 0.000000099 -0.000000085 11 6 0.000000013 -0.000000257 -0.000000925 12 6 0.000000028 -0.000000653 0.000000668 13 6 -0.000000005 0.000000287 -0.000000081 14 6 -0.000000024 0.000000583 -0.000001596 15 6 0.000000090 -0.000000578 -0.000000951 16 6 -0.000000043 -0.000000350 -0.000000353 17 6 -0.000000094 0.000001132 0.000000004 18 6 -0.000000021 -0.000000735 -0.000000723 19 6 0.000000075 -0.000000177 -0.000000299 20 6 -0.000000038 0.000001374 -0.000000018 21 6 0.000000020 -0.000000734 0.000001835 22 6 0.000000086 -0.000001577 -0.000000920 23 6 -0.000000124 0.000000694 -0.000000249 24 6 0.000000011 -0.000000345 -0.000000471 25 6 -0.000000084 0.000000428 0.000002715 26 6 0.000000040 -0.000000833 -0.000000588 27 6 -0.000000028 0.000000521 -0.000000137 28 6 0.000000076 -0.000000537 -0.000000289 29 6 -0.000000219 0.000000959 0.000000041 30 6 -0.000000116 0.000000380 0.000000028 31 6 0.000000167 0.000000894 0.000000108 32 1 0.000000037 -0.000000686 -0.000001219 33 1 0.000000047 -0.000000740 0.000000787 34 1 0.000000097 -0.000001316 0.000000416 35 1 -0.000000062 0.000001103 -0.000001378 36 1 -0.000000043 0.000000870 -0.000001665 37 1 -0.000000016 0.000000366 -0.000002258 38 1 -0.000000057 0.000000880 0.000000904 39 1 -0.000000102 0.000001662 0.000000184 40 1 0.000000033 -0.000000692 -0.000000515 41 1 -0.000000131 0.000002037 0.000000068 42 1 0.000000134 -0.000001515 0.000001589 43 1 0.000000132 -0.000002150 -0.000000915 44 1 -0.000000046 0.000000743 0.000003099 45 1 0.000000107 -0.000001514 -0.000000957 46 1 -0.000000046 0.000000949 0.000000037 47 1 0.000000079 -0.000000867 -0.000000539 48 1 -0.000000093 0.000001628 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000864 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 0.000000075 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= 4.09D-12 DEPred=-1.27D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.43170199D-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: 0.26568 0.73432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.494541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717571 2.594869 2 9 0 -3.548886 -0.960058 1.777144 3 9 0 -6.994213 -0.946781 -1.385138 4 8 0 -0.814730 0.224338 -1.276500 5 7 0 -2.100909 2.015150 0.698661 6 7 0 1.550647 -1.061463 0.252430 7 7 0 -1.835333 2.723432 -0.423112 8 7 0 -3.641133 3.568928 0.632064 9 7 0 8.615220 1.015985 -1.665449 10 6 0 -1.510279 -0.227861 -0.142806 11 6 0 -0.881163 -1.590426 0.278636 12 6 0 -1.349936 0.812080 0.993769 13 6 0 -2.997592 -0.431977 -0.467433 14 6 0 -0.814167 -2.562911 -0.903293 15 6 0 0.483999 -1.421559 0.894140 16 6 0 -3.942758 -0.784151 0.493861 17 6 0 -3.470350 -0.264279 -1.768849 18 6 0 2.651112 -0.991316 1.079926 19 6 0 -5.287146 -0.962667 0.219545 20 6 0 -4.810678 -0.434003 -2.097305 21 6 0 -3.184581 2.525705 1.303066 22 6 0 2.406355 -1.310020 2.386948 23 6 0 -5.698074 -0.780117 -1.091672 24 6 0 3.944759 -0.575511 0.504433 25 6 0 -2.785590 3.642714 -0.415852 26 6 0 5.143237 -0.716527 1.213990 27 6 0 3.977284 -0.024089 -0.781771 28 6 0 6.345940 -0.307031 0.661192 29 6 0 5.175271 0.386816 -1.344826 30 6 0 6.365648 0.248575 -0.623069 31 6 0 7.609878 0.672935 -1.200414 32 1 0 -1.538165 -2.008874 1.046689 33 1 0 -0.293309 1.071694 1.084141 34 1 0 -1.708880 0.423950 1.946047 35 1 0 -0.148187 -2.172041 -1.673120 36 1 0 -1.807143 -2.710096 -1.334757 37 1 0 -0.434968 -3.531398 -0.568741 38 1 0 -0.996057 1.174854 -1.371518 39 1 0 -2.754127 -0.000351 -2.537217 40 1 0 -5.985245 -1.232247 1.001555 41 1 0 -5.166313 -0.301473 -3.111714 42 1 0 -3.592569 2.113087 2.214413 43 1 0 3.089859 -1.315460 3.222840 44 1 0 -2.856099 4.391350 -1.191419 45 1 0 5.145769 -1.161692 2.202988 46 1 0 3.049086 0.078126 -1.331597 47 1 0 7.270712 -0.420660 1.215334 48 1 0 5.193855 0.815706 -2.340335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066094 3.480176 6.087666 2.960156 0.000000 6 N 2.560480 5.323558 8.701116 3.096114 4.795679 7 N 5.960089 4.620118 6.403906 2.831143 1.352985 8 N 7.148098 4.672412 5.975272 4.776761 2.188824 9 N 9.352005 12.795377 15.734848 9.471112 11.019201 10 C 3.850968 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368030 2.390863 3.829410 12 C 3.657716 2.930790 6.372649 2.405412 1.448595 13 C 5.008641 2.370848 4.132818 2.418724 2.855214 14 C 3.924690 4.151212 6.406015 2.812123 5.018028 15 C 1.746906 4.154135 7.832253 3.017839 4.304757 16 C 5.227045 1.353844 3.587265 3.733066 3.357147 17 C 6.243276 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239156 9.955442 4.363785 5.636125 19 C 6.532829 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353286 4.132158 4.599850 21 C 5.930198 3.536667 5.813596 4.191257 1.341758 22 C 1.716892 5.996601 10.135643 5.113755 5.850000 23 C 7.487791 3.589080 1.339357 4.989001 4.894733 24 C 3.983820 7.610675 11.107179 5.144338 6.580224 25 C 7.092844 5.155324 6.302023 4.038601 2.088036 26 C 4.711249 8.713751 12.414757 6.525729 7.759206 27 C 4.967389 8.004206 11.026748 4.823886 6.579864 28 C 6.084897 9.978947 13.511345 7.437218 8.760319 29 C 6.286412 9.363316 12.242404 5.992594 7.731113 30 C 6.763060 10.272282 13.434862 7.210089 8.749306 31 C 8.194840 11.664070 14.694798 8.436887 9.985360 32 H 2.779298 2.382556 6.067148 3.302696 4.078060 33 H 3.339763 3.899621 7.421165 2.561740 2.075120 34 H 3.325775 2.308598 6.396127 3.350247 2.059509 35 H 4.385407 4.993794 6.960767 2.518774 5.193365 36 H 4.793116 3.972433 5.478824 3.098255 5.152576 37 H 3.834868 4.670273 7.097214 3.840663 5.928395 38 H 5.210803 4.581360 6.362343 0.972311 2.492476 39 H 6.448015 4.490700 4.494592 2.324038 3.867796 40 H 6.939636 2.571278 2.606877 5.834843 5.072021 41 H 8.342151 5.191410 2.595902 4.751922 5.411322 42 H 5.804311 3.104406 5.821576 4.844609 2.128884 43 H 2.454333 6.803623 11.093147 6.153118 6.663972 44 H 8.041766 6.158725 6.757008 4.640950 3.128744 45 H 4.446545 8.707412 12.660964 7.039565 8.054171 46 H 4.890843 7.367179 10.095601 3.866974 5.864850 47 H 6.788564 10.847593 14.509560 8.485260 9.696773 48 H 7.106886 9.825603 12.351833 6.130625 7.992981 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609352 10.661747 12.728483 0.000000 10 C 3.196932 2.982342 4.422281 10.314618 0.000000 11 C 2.488813 4.473507 5.861849 10.037636 1.558840 12 C 3.531732 2.428256 3.602863 10.315879 1.548867 13 C 4.647681 3.362948 4.198843 11.763896 1.535951 14 C 3.030245 5.405439 6.924486 10.114481 2.552522 15 C 1.295839 4.929037 6.479997 8.866221 2.545057 16 C 5.505696 4.193474 4.365705 12.868796 2.575219 17 C 5.470967 3.662064 4.526260 12.153632 2.547002 18 C 1.378657 6.015535 7.783878 6.865634 4.403989 19 C 6.838586 5.090712 4.838893 14.168418 3.864707 20 C 6.810390 4.650268 4.984049 13.510873 3.841248 21 C 6.032743 2.199831 1.321740 12.260777 3.532132 22 C 2.313047 6.492849 7.965918 7.770601 4.786517 23 C 7.377650 5.257623 5.110427 14.436953 4.329314 24 C 2.455896 6.719585 8.645138 5.390219 5.504291 25 C 6.432638 1.322165 1.354816 11.766039 4.084401 26 C 3.735008 7.950715 9.791268 4.831918 6.808008 27 C 2.834481 6.439257 8.541018 4.834573 5.528395 28 C 4.871457 8.791624 10.712868 3.509026 7.897650 29 C 4.217421 7.447006 9.579296 3.511681 6.820503 30 C 5.066254 8.568605 10.617710 2.595390 7.904927 31 C 6.467857 9.696430 11.761378 1.159592 9.225359 32 H 3.327041 4.964207 5.975472 10.936028 2.141888 33 H 2.939774 2.716227 4.201009 9.323371 2.162234 34 H 3.962235 3.304016 3.918040 10.953560 2.197181 35 H 2.797707 5.326786 7.104455 9.325281 2.824358 36 H 4.063485 5.509548 6.830670 11.073333 2.769543 37 H 3.273770 6.411328 7.882643 10.187609 3.500153 38 H 3.758194 2.000488 4.091743 9.617083 1.934365 39 H 5.238241 3.568280 4.854985 11.447924 2.707789 40 H 7.574960 5.907524 5.355620 15.011364 4.726909 41 H 7.550669 5.241571 5.596611 13.919700 4.710246 42 H 6.354512 3.227528 2.150735 12.856403 3.920772 43 H 3.355149 7.339151 8.710661 7.736965 5.802734 44 H 7.158022 2.101002 2.148895 11.966995 4.924219 45 H 4.091409 8.409897 10.102288 5.634197 7.118832 46 H 2.460310 5.628547 7.797480 5.654457 4.721723 47 H 5.835833 9.771892 11.632943 3.488634 8.887492 48 H 4.849655 7.531577 9.719691 3.493039 7.131871 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860583 4.490288 17 C 3.557351 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389539 5.883455 4.290831 2.217207 19 C 4.450872 4.387570 2.448597 4.881504 5.828531 20 C 4.735345 4.804601 2.437983 4.682949 6.160975 21 C 4.826771 2.529446 3.452175 6.031657 5.404312 22 C 3.915531 4.533650 6.174229 4.771497 2.436466 23 C 5.073162 5.078431 2.793470 5.202537 6.524793 24 C 4.936654 5.495330 7.011517 5.345917 3.583926 25 C 5.612033 3.472841 4.080529 6.529463 6.168724 26 C 6.158895 6.674312 8.317527 6.586553 4.723121 27 C 5.213672 5.677235 6.993860 5.423872 4.118815 28 C 7.350134 7.783928 9.412280 7.668360 5.971498 29 C 6.574611 6.944653 8.260505 6.690980 5.503746 30 C 7.530688 7.903287 9.389230 7.715744 6.299608 31 C 8.911126 9.225621 10.690020 9.029037 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175109 2.618514 34 H 2.742824 1.089183 2.866754 4.223812 3.053052 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771366 3.750351 39 H 3.737026 3.885828 2.128282 3.605532 4.927424 40 H 5.167451 5.066105 3.424094 5.669141 6.472904 41 H 5.614124 5.714869 3.422368 5.378885 7.016231 42 H 4.981462 2.865658 3.744816 6.269336 5.554750 43 H 4.951057 5.404347 7.173265 5.815714 3.496371 44 H 6.468622 4.455866 4.879412 7.253568 7.021091 45 H 6.341203 6.895809 8.601045 6.865365 4.848991 46 H 4.563307 5.029653 6.129380 4.699281 3.712497 47 H 8.288475 8.711160 10.405283 8.628040 6.867637 48 H 7.039483 7.344213 8.494957 7.041056 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790906 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490672 4.159608 6.817224 4.214681 4.792346 22 C 6.646168 7.273230 1.367401 8.000515 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761991 1.475671 9.244410 9.134918 25 C 4.665164 4.190954 7.298583 5.279304 4.852616 26 C 9.114739 9.126650 2.510810 10.480573 10.494042 27 C 8.058039 7.516599 2.481969 9.365534 8.895332 28 C 10.301114 10.112689 3.780917 11.659915 11.493283 29 C 9.374987 8.680465 3.761655 10.664452 10.047842 30 C 10.420042 9.915779 4.270280 11.745838 11.293783 31 C 11.766778 11.134314 5.706053 13.077642 12.501997 32 H 2.754565 3.834606 4.311215 3.979142 4.803567 33 H 4.136552 4.474144 3.595225 5.461186 5.726721 34 H 2.925502 4.168559 4.665049 4.208028 5.167777 35 H 4.584846 3.832165 4.099933 5.608357 4.993950 36 H 3.407926 2.989433 5.353592 4.192825 3.844906 37 H 4.580510 4.618210 4.323658 5.546477 5.574692 38 H 4.000048 2.889827 4.899359 5.051131 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387761 4.640387 7.064555 4.038732 5.153869 43 H 7.562230 8.310131 2.211255 8.906091 9.565531 44 H 5.550388 4.731344 8.028790 6.047008 5.284415 45 H 9.255537 9.529866 2.741096 10.621647 10.869815 46 H 7.277479 6.543048 2.667871 8.542953 7.913562 47 H 11.242533 11.149000 4.656681 12.608932 12.527319 48 H 9.698964 8.749938 4.629152 10.934669 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866305 0.000000 23 C 4.793838 8.835347 0.000000 24 C 7.815551 2.539695 9.776177 0.000000 25 C 2.088440 7.703347 5.338608 7.996121 0.000000 26 C 8.937145 3.036213 11.083959 1.399895 9.193785 27 C 7.882912 3.763272 9.709798 1.399801 7.701676 28 C 9.963294 4.416396 12.180091 2.421224 10.007265 29 C 9.026256 4.946948 10.938714 2.420743 8.650964 30 C 10.005108 5.212046 12.116566 2.794831 9.762596 31 C 11.234790 6.624042 13.387486 4.230629 10.839783 32 H 4.831027 4.224208 4.836039 5.693068 5.969552 33 H 3.243691 3.828583 6.113497 4.583728 3.882215 34 H 2.647356 4.487338 5.156664 5.919528 4.135011 35 H 6.336103 4.873697 5.751242 4.903351 6.507534 36 H 6.022380 5.793520 4.350086 6.404955 6.493069 37 H 6.910320 4.663018 5.961819 5.391751 7.550939 38 H 3.710503 5.645978 5.099921 5.567282 3.194692 39 H 4.616711 7.252117 3.371122 7.379533 4.215816 40 H 4.696470 8.505546 2.160668 9.964106 6.001007 41 H 5.604506 9.412638 2.142998 9.806286 5.337802 42 H 1.080399 6.909017 4.871754 8.183148 3.147900 43 H 7.603202 1.079780 9.804559 2.944166 8.505556 44 H 3.132249 8.544223 5.901766 8.590535 1.080246 45 H 9.154315 2.749588 11.339723 2.161278 9.635720 46 H 7.196575 4.020899 8.792437 2.144873 6.898429 47 H 10.862868 5.081890 13.177287 3.404603 10.968181 48 H 9.294980 5.885242 11.078806 3.404178 8.681426 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140262 8.074899 7.518571 8.387755 33 H 5.724564 4.787518 6.794071 6.022815 6.923424 34 H 6.984849 6.322515 8.189342 7.630384 8.475206 35 H 6.201056 4.735790 7.148493 5.915634 7.027946 36 H 7.666695 6.401564 8.731054 7.638395 8.720937 37 H 6.497538 5.640440 7.608547 6.886907 7.780714 38 H 6.924818 5.149698 7.760980 6.221495 7.457403 39 H 8.772276 6.956583 9.650652 8.027891 9.321814 40 H 11.142451 10.192736 12.370529 11.518853 12.544990 41 H 11.187977 9.439860 12.114736 10.513991 11.810251 42 H 9.236984 8.417085 10.346180 9.618899 10.521112 43 H 2.934376 4.300240 4.263922 5.301911 5.288479 44 H 9.791107 8.146106 10.496879 8.975674 10.125523 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236417 3.322795 0.000000 34 H 9.838774 2.599350 1.779409 0.000000 35 H 8.276769 3.058763 4.259738 4.719461 0.000000 36 H 10.007160 2.497068 4.737583 4.538235 1.776550 37 H 9.099175 2.478859 4.892907 4.857138 1.774753 38 H 8.622257 4.034568 2.556317 3.475373 3.465769 39 H 10.471531 4.284520 4.507675 4.623011 3.500546 40 H 13.903444 4.514610 6.141099 4.682131 6.489095 41 H 12.955061 5.776764 6.575481 6.169363 5.545284 42 H 11.799573 4.751286 3.639661 2.544305 6.733425 43 H 6.629439 5.160918 4.660297 5.261525 5.932040 44 H 11.106906 6.907166 4.771392 5.186528 7.116385 45 H 4.584848 6.835915 5.985265 7.040348 6.638599 46 H 4.601286 5.572674 4.242001 5.787987 3.924595 47 H 2.673355 8.952496 7.710949 9.048778 8.151721 48 H 2.675252 8.047999 6.473139 8.134759 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112139 4.660653 2.414699 0.000000 40 H 5.009883 6.209468 6.026409 4.947787 0.000000 41 H 4.499230 6.267755 4.753826 2.497872 4.296042 42 H 6.248796 7.041066 4.525601 5.267599 4.288028 43 H 6.833545 5.631242 6.633589 8.310231 9.343369 44 H 7.179930 8.307800 3.719951 4.594411 6.798936 45 H 7.953376 6.666530 7.480546 9.285829 11.195887 46 H 5.599746 5.074371 4.191371 5.927643 9.422304 47 H 9.703192 8.499242 8.807777 10.712408 13.282498 48 H 7.902939 7.329359 6.275556 7.992192 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055940 0.000000 43 H 10.455579 7.578041 0.000000 44 H 5.572002 4.163240 9.349213 0.000000 45 H 11.632931 9.331820 2.300111 10.314464 0.000000 46 H 8.414612 7.799156 4.763050 7.314011 4.292613 47 H 13.168794 11.199505 4.723375 11.467354 2.457634 48 H 10.448742 9.981492 6.318036 8.882961 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832966 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521667345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099925114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3278 543. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2979 209. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000153 -0.000001772 -0.000001048 2 9 0.000000086 -0.000001213 -0.000000420 3 9 -0.000000017 0.000000890 -0.000000280 4 8 -0.000000110 0.000000835 0.000000256 5 7 0.000000043 -0.000000471 0.000001440 6 7 -0.000000045 -0.000000178 -0.000000746 7 7 -0.000000076 0.000000191 0.000001926 8 7 -0.000000093 -0.000000434 0.000002605 9 7 -0.000000021 0.000001138 0.000000381 10 6 0.000000053 0.000000104 -0.000000090 11 6 0.000000009 -0.000000232 -0.000000915 12 6 0.000000041 -0.000000665 0.000000679 13 6 -0.000000004 0.000000278 -0.000000023 14 6 -0.000000017 0.000000577 -0.000001587 15 6 0.000000053 -0.000000590 -0.000000982 16 6 0.000000016 -0.000000342 -0.000000355 17 6 -0.000000114 0.000001144 -0.000000026 18 6 0.000000080 -0.000000704 -0.000000640 19 6 0.000000016 -0.000000183 -0.000000345 20 6 -0.000000024 0.000001383 -0.000000032 21 6 0.000000045 -0.000000831 0.000001916 22 6 0.000000075 -0.000001628 -0.000000922 23 6 -0.000000119 0.000000679 -0.000000204 24 6 0.000000011 -0.000000346 -0.000000468 25 6 0.000000097 0.000000259 0.000002647 26 6 0.000000038 -0.000000808 -0.000000584 27 6 -0.000000013 0.000000493 -0.000000147 28 6 0.000000080 -0.000000421 -0.000000414 29 6 -0.000000036 0.000000909 0.000000084 30 6 -0.000000000 0.000000423 -0.000000019 31 6 -0.000000152 0.000000762 0.000000229 32 1 0.000000029 -0.000000683 -0.000001222 33 1 0.000000030 -0.000000738 0.000000797 34 1 0.000000092 -0.000001328 0.000000416 35 1 -0.000000061 0.000001103 -0.000001380 36 1 -0.000000042 0.000000869 -0.000001662 37 1 -0.000000013 0.000000366 -0.000002262 38 1 -0.000000048 0.000000879 0.000000904 39 1 -0.000000101 0.000001668 0.000000184 40 1 0.000000041 -0.000000696 -0.000000511 41 1 -0.000000128 0.000002040 0.000000073 42 1 0.000000109 -0.000001517 0.000001609 43 1 0.000000122 -0.000002166 -0.000000932 44 1 -0.000000060 0.000000767 0.000003106 45 1 0.000000099 -0.000001451 -0.000000936 46 1 -0.000000055 0.000000891 0.000000004 47 1 0.000000038 -0.000000812 -0.000000516 48 1 -0.000000104 0.000001558 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000019 Search for a local minimum. Step number 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= -2.91D-11 DEPred=-2.49D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.70100128D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30446606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 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D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93290 -0.00000 0.00000 -0.00001 -0.00001 -2.93291 D90 0.21052 -0.00000 0.00000 -0.00001 -0.00001 0.21051 D91 0.22427 -0.00000 0.00000 -0.00001 -0.00001 0.22426 D92 -2.91549 -0.00000 0.00000 -0.00001 -0.00001 -2.91550 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-1.416689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717581 2.594866 2 9 0 -3.548885 -0.960056 1.777144 3 9 0 -6.994215 -0.946781 -1.385135 4 8 0 -0.814731 0.224335 -1.276503 5 7 0 -2.100905 2.015149 0.698660 6 7 0 1.550646 -1.061463 0.252429 7 7 0 -1.835332 2.723430 -0.423115 8 7 0 -3.641121 3.568936 0.632071 9 7 0 8.615217 1.015993 -1.665446 10 6 0 -1.510280 -0.227863 -0.142808 11 6 0 -0.881164 -1.590428 0.278634 12 6 0 -1.349934 0.812078 0.993766 13 6 0 -2.997593 -0.431977 -0.467434 14 6 0 -0.814169 -2.562913 -0.903296 15 6 0 0.483998 -1.421563 0.894138 16 6 0 -3.942758 -0.784150 0.493861 17 6 0 -3.470351 -0.264281 -1.768850 18 6 0 2.651111 -0.991318 1.079926 19 6 0 -5.287147 -0.962665 0.219546 20 6 0 -4.810679 -0.434004 -2.097304 21 6 0 -3.184570 2.525711 1.303071 22 6 0 2.406354 -1.310028 2.386946 23 6 0 -5.698075 -0.780117 -1.091671 24 6 0 3.944757 -0.575511 0.504434 25 6 0 -2.785583 3.642717 -0.415850 26 6 0 5.143234 -0.716518 1.213994 27 6 0 3.977283 -0.024096 -0.781773 28 6 0 6.345937 -0.307019 0.661196 29 6 0 5.175269 0.386812 -1.344828 30 6 0 6.365645 0.248579 -0.623068 31 6 0 7.609875 0.672942 -1.200412 32 1 0 -1.538167 -2.008876 1.046687 33 1 0 -0.293306 1.071690 1.084137 34 1 0 -1.708877 0.423948 1.946045 35 1 0 -0.148188 -2.172044 -1.673123 36 1 0 -1.807145 -2.710098 -1.334760 37 1 0 -0.434970 -3.531400 -0.568744 38 1 0 -0.996058 1.174851 -1.371522 39 1 0 -2.754128 -0.000354 -2.537219 40 1 0 -5.985245 -1.232244 1.001557 41 1 0 -5.166316 -0.301475 -3.111714 42 1 0 -3.592555 2.113095 2.214421 43 1 0 3.089858 -1.315472 3.222839 44 1 0 -2.856093 4.391353 -1.191417 45 1 0 5.145766 -1.161676 2.202995 46 1 0 3.049085 0.078114 -1.331602 47 1 0 7.270707 -0.420642 1.215342 48 1 0 5.193854 0.815697 -2.340338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605622 4.266513 6.290416 0.000000 5 N 5.066098 3.480175 6.087669 2.960156 0.000000 6 N 2.560480 5.323556 8.701115 3.096113 4.795674 7 N 5.960093 4.620116 6.403905 2.831143 1.352985 8 N 7.148100 4.672415 5.975287 4.776765 2.188824 9 N 9.352006 12.795373 15.734847 9.471110 11.019192 10 C 3.850970 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368029 2.390864 3.829410 12 C 3.657719 2.930790 6.372650 2.405411 1.448595 13 C 5.008642 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151214 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832252 3.017840 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357148 17 C 6.243277 3.614462 3.609800 2.744717 3.627642 18 C 2.535912 6.239154 9.955442 4.363786 5.636122 19 C 6.532828 2.334024 2.342933 4.863088 4.387376 20 C 7.389342 4.108552 2.353285 4.132158 4.599853 21 C 5.930199 3.536671 5.813608 4.191261 1.341758 22 C 1.716892 5.996600 10.135642 5.113758 5.850000 23 C 7.487790 3.589080 1.339357 4.989002 4.894735 24 C 3.983821 7.610672 11.107179 5.144338 6.580218 25 C 7.092847 5.155325 6.302030 4.038603 2.088036 26 C 4.711249 8.713747 12.414756 6.525729 7.759197 27 C 4.967389 8.004204 11.026747 4.823886 6.579861 28 C 6.084897 9.978943 13.511344 7.437216 8.760309 29 C 6.286413 9.363313 12.242403 5.992593 7.731109 30 C 6.763061 10.272279 13.434861 7.210088 8.749297 31 C 8.194840 11.664066 14.694797 8.436885 9.985352 32 H 2.779298 2.382557 6.067146 3.302696 4.078060 33 H 3.339767 3.899621 7.421166 2.561741 2.075120 34 H 3.325777 2.308598 6.396128 3.350247 2.059509 35 H 4.385405 4.993796 6.960768 2.518773 5.193365 36 H 4.793114 3.972436 5.478825 3.098254 5.152577 37 H 3.834864 4.670275 7.097214 3.840663 5.928395 38 H 5.210807 4.581359 6.362342 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324038 3.867798 40 H 6.939635 2.571278 2.606877 5.834843 5.072022 41 H 8.342151 5.191410 2.595902 4.751922 5.411325 42 H 5.804311 3.104412 5.821592 4.844612 2.128884 43 H 2.454332 6.803621 11.093146 6.153121 6.663973 44 H 8.041770 6.158725 6.757015 4.640952 3.128744 45 H 4.446546 8.707409 12.660964 7.039564 8.054160 46 H 4.890844 7.367178 10.095601 3.866975 5.864851 47 H 6.788564 10.847588 14.509559 8.485258 9.696760 48 H 7.106886 9.825601 12.351832 6.130624 7.992978 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609352 10.661740 12.728469 0.000000 10 C 3.196930 2.982341 4.422285 10.314615 0.000000 11 C 2.488813 4.473506 5.861852 10.037636 1.558840 12 C 3.531727 2.428256 3.602863 10.315872 1.548867 13 C 4.647680 3.362946 4.198850 11.763894 1.535951 14 C 3.030247 5.405438 6.924491 10.114482 2.552522 15 C 1.295839 4.929037 6.479997 8.866221 2.545058 16 C 5.505695 4.193472 4.365712 12.868794 2.575219 17 C 5.470967 3.662063 4.526272 12.153631 2.547002 18 C 1.378657 6.015534 7.783872 6.865634 4.403988 19 C 6.838585 5.090711 4.838903 14.168415 3.864707 20 C 6.810390 4.650268 4.984063 13.510873 3.841248 21 C 6.032739 2.199831 1.321740 12.260763 3.532136 22 C 2.313047 6.492851 7.965916 7.770601 4.786518 23 C 7.377650 5.257623 5.110441 14.436951 4.329314 24 C 2.455896 6.719582 8.645130 5.390219 5.504289 25 C 6.432635 1.322165 1.354816 11.766028 4.084402 26 C 3.735009 7.950707 9.791253 4.831918 6.808006 27 C 2.834479 6.439256 8.541013 4.834573 5.528394 28 C 4.871457 8.791616 10.712852 3.509025 7.897647 29 C 4.217420 7.447003 9.579289 3.511681 6.820502 30 C 5.066254 8.568599 10.617698 2.595390 7.904925 31 C 6.467857 9.696423 11.761364 1.159592 9.225356 32 H 3.327041 4.964206 5.975475 10.936028 2.141888 33 H 2.939768 2.716228 4.201007 9.323363 2.162234 34 H 3.962231 3.304016 3.918040 10.953552 2.197181 35 H 2.797709 5.326784 7.104459 9.325283 2.824358 36 H 4.063486 5.509548 6.830678 11.073335 2.769543 37 H 3.273772 6.411327 7.882647 10.187612 3.500153 38 H 3.758193 2.000487 4.091746 9.617080 1.934365 39 H 5.238241 3.568280 4.854996 11.447924 2.707789 40 H 7.574959 5.907522 5.355629 15.011361 4.726909 41 H 7.550669 5.241571 5.596627 13.919700 4.710246 42 H 6.354506 3.227528 2.150735 12.856388 3.920776 43 H 3.355149 7.339155 8.710659 7.736966 5.802735 44 H 7.158019 2.101002 2.148895 11.966984 4.924221 45 H 4.091411 8.409889 10.102271 5.634196 7.118830 46 H 2.460307 5.628550 7.797481 5.654457 4.721722 47 H 5.835834 9.771882 11.632924 3.488634 8.887489 48 H 4.849654 7.531576 9.719687 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490287 17 C 3.557351 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389535 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826774 2.529446 3.452183 6.031662 5.404312 22 C 3.915530 4.533650 6.174229 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524793 24 C 4.936654 5.495325 7.011516 5.345918 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168724 26 C 6.158896 6.674304 8.317526 6.586558 4.723122 27 C 5.213671 5.677232 6.993860 5.423870 4.118814 28 C 7.350135 7.783920 9.412278 7.668364 5.971499 29 C 6.574610 6.944649 8.260503 6.690979 5.503746 30 C 7.530688 7.903280 9.389228 7.715746 6.299608 31 C 8.911126 9.225614 10.690018 9.029039 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053051 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771366 3.750353 39 H 3.737025 3.885829 2.128282 3.605531 4.927424 40 H 5.167451 5.066105 3.424094 5.669142 6.472904 41 H 5.614123 5.714870 3.422368 5.378884 7.016230 42 H 4.981465 2.865658 3.744826 6.269341 5.554749 43 H 4.951056 5.404349 7.173265 5.815713 3.496371 44 H 6.468624 4.455867 4.879415 7.253570 7.021092 45 H 6.341205 6.895800 8.601044 6.865372 4.848993 46 H 4.563305 5.029653 6.129380 4.699277 3.712495 47 H 8.288476 8.711151 10.405280 8.628046 6.867637 48 H 7.039481 7.344210 8.494955 7.041053 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790906 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159618 6.817218 4.214691 4.792358 22 C 6.646167 7.273231 1.367401 8.000514 8.541749 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890281 7.761991 1.475671 9.244408 9.134918 25 C 4.665167 4.190961 7.298580 5.279308 4.852624 26 C 9.114737 9.126650 2.510811 10.480571 10.494042 27 C 8.058038 7.516599 2.481969 9.365533 8.895332 28 C 10.301111 10.112688 3.780918 11.659912 11.493282 29 C 9.374985 8.680465 3.761655 10.664450 10.047842 30 C 10.420040 9.915779 4.270280 11.745836 11.293782 31 C 11.766775 11.134313 5.706053 13.077640 12.501997 32 H 2.754564 3.834604 4.311216 3.979141 4.803565 33 H 4.136552 4.474144 3.595221 5.461187 5.726722 34 H 2.925502 4.168560 4.665045 4.208029 5.167778 35 H 4.584848 3.832165 4.099935 5.608359 4.993950 36 H 3.407928 2.989433 5.353593 4.192827 3.844905 37 H 4.580512 4.618210 4.323659 5.546478 5.574692 38 H 4.000048 2.889827 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387772 4.640398 7.064547 4.038746 5.153884 43 H 7.562229 8.310132 2.211255 8.906090 9.565532 44 H 5.550390 4.731350 8.028788 6.047012 5.284422 45 H 9.255535 9.529866 2.741097 10.621645 10.869815 46 H 7.277478 6.543048 2.667870 8.542953 7.913562 47 H 11.242530 11.149000 4.656681 12.608929 12.527319 48 H 9.698962 8.749937 4.629152 10.934667 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793849 8.835347 0.000000 24 C 7.815542 2.539696 9.776176 0.000000 25 C 2.088440 7.703348 5.338615 7.996115 0.000000 26 C 8.937131 3.036213 11.083958 1.399895 9.193774 27 C 7.882907 3.763273 9.709797 1.399801 7.701674 28 C 9.963279 4.416396 12.180090 2.421225 10.007253 29 C 9.026249 4.946949 10.938713 2.420743 8.650959 30 C 10.005096 5.212047 12.116565 2.794832 9.762586 31 C 11.234778 6.624043 13.387485 4.230629 10.839772 32 H 4.831030 4.224207 4.836037 5.693069 5.969553 33 H 3.243689 3.828584 6.113498 4.583722 3.882215 34 H 2.647356 4.487337 5.156665 5.919522 4.135011 35 H 6.336106 4.873696 5.751243 4.903353 6.507537 36 H 6.022387 5.793519 4.350087 6.404957 6.493073 37 H 6.910325 4.663016 5.961819 5.391753 7.550942 38 H 3.710506 5.645982 5.099920 5.567282 3.194694 39 H 4.616720 7.252118 3.371122 7.379534 4.215823 40 H 4.696479 8.505544 2.160668 9.964104 6.001010 41 H 5.604518 9.412638 2.142998 9.806287 5.337811 42 H 1.080399 6.909012 4.871769 8.183137 3.147900 43 H 7.603200 1.079780 9.804559 2.944167 8.505557 44 H 3.132249 8.544224 5.901772 8.590530 1.080246 45 H 9.154299 2.749587 11.339723 2.161278 9.635707 46 H 7.196575 4.020901 8.792437 2.144873 6.898432 47 H 10.862851 5.081890 13.177286 3.404603 10.968166 48 H 9.294975 5.885243 11.078805 3.404178 8.681424 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074901 7.518570 8.387755 33 H 5.724554 4.787515 6.794061 6.022810 6.923416 34 H 6.984841 6.322511 8.189334 7.630380 8.475199 35 H 6.201061 4.735789 7.148498 5.915634 7.027948 36 H 7.666700 6.401563 8.731058 7.638394 8.720939 37 H 6.497545 5.640438 7.608553 6.886907 7.780717 38 H 6.924816 5.149699 7.760978 6.221495 7.457401 39 H 8.772276 6.956583 9.650652 8.027892 9.321814 40 H 11.142448 10.192735 12.370527 11.518852 12.544988 41 H 11.187977 9.439860 12.114737 10.513991 11.810251 42 H 9.236969 8.417078 10.346163 9.618890 10.521099 43 H 2.934375 4.300243 4.263923 5.301914 5.288481 44 H 9.791097 8.146104 10.496868 8.975670 10.125514 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236409 3.322795 0.000000 34 H 9.838767 2.599350 1.779409 0.000000 35 H 8.276771 3.058763 4.259736 4.719460 0.000000 36 H 10.007161 2.497068 4.737583 4.538236 1.776550 37 H 9.099178 2.478859 4.892906 4.857137 1.774753 38 H 8.622255 4.034567 2.556318 3.475373 3.465769 39 H 10.471531 4.284519 4.507676 4.623012 3.500546 40 H 13.903441 4.514609 6.141099 4.682131 6.489096 41 H 12.955061 5.776761 6.575483 6.169363 5.545284 42 H 11.799558 4.751290 3.639658 2.544305 6.733430 43 H 6.629441 5.160917 4.660299 5.261525 5.932040 44 H 11.106896 6.907167 4.771392 5.186528 7.116387 45 H 4.584848 6.835917 5.985255 7.040339 6.638606 46 H 4.601286 5.572672 4.242001 5.787986 3.924590 47 H 2.673355 8.952497 7.710938 9.048768 8.151727 48 H 2.675252 8.047997 6.473136 8.134756 6.157043 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112137 4.660652 2.414699 0.000000 40 H 5.009885 6.209470 6.026408 4.947787 0.000000 41 H 4.499229 6.267754 4.753826 2.497872 4.296042 42 H 6.248805 7.041071 4.525603 5.267609 4.288041 43 H 6.833544 5.631239 6.633594 8.310233 9.343367 44 H 7.179934 8.307802 3.719953 4.594417 6.798939 45 H 7.953383 6.666539 7.480544 9.285830 11.195885 46 H 5.599742 5.074366 4.191374 5.927644 9.422303 47 H 9.703197 8.499250 8.807773 10.712408 13.282495 48 H 7.902936 7.329356 6.275556 7.992191 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055954 0.000000 43 H 10.455580 7.578036 0.000000 44 H 5.572011 4.163240 9.349215 0.000000 45 H 11.632932 9.331802 2.300107 10.314452 0.000000 46 H 8.414612 7.799155 4.763053 7.314015 4.292613 47 H 13.168795 11.199485 4.723374 11.467339 2.457634 48 H 10.448742 9.981486 6.318039 8.882960 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520158076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098416077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2521 995. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3417 3118. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000133 -0.000001744 -0.000001110 2 9 0.000000083 -0.000001221 -0.000000427 3 9 -0.000000032 0.000000889 -0.000000274 4 8 -0.000000104 0.000000833 0.000000219 5 7 0.000000066 -0.000000459 0.000001479 6 7 0.000000037 -0.000000221 -0.000000753 7 7 0.000000070 0.000000458 0.000002066 8 7 -0.000000109 -0.000000490 0.000002553 9 7 -0.000000065 0.000001102 0.000000381 10 6 0.000000028 0.000000094 -0.000000041 11 6 0.000000011 -0.000000218 -0.000000938 12 6 0.000000029 -0.000000674 0.000000668 13 6 0.000000023 0.000000283 -0.000000117 14 6 -0.000000028 0.000000569 -0.000001613 15 6 0.000000021 -0.000000575 -0.000000872 16 6 -0.000000001 -0.000000371 -0.000000264 17 6 -0.000000093 0.000001158 -0.000000010 18 6 0.000000047 -0.000000786 -0.000000672 19 6 0.000000014 -0.000000188 -0.000000354 20 6 -0.000000081 0.000001374 -0.000000014 21 6 -0.000000019 -0.000000935 0.000001898 22 6 0.000000078 -0.000001535 -0.000000886 23 6 -0.000000063 0.000000699 -0.000000251 24 6 0.000000051 -0.000000351 -0.000000461 25 6 0.000000056 0.000000137 0.000002531 26 6 0.000000057 -0.000000848 -0.000000621 27 6 -0.000000043 0.000000563 -0.000000118 28 6 0.000000038 -0.000000496 -0.000000399 29 6 -0.000000068 0.000000940 0.000000114 30 6 -0.000000025 0.000000412 -0.000000031 31 6 -0.000000045 0.000000822 0.000000215 32 1 0.000000040 -0.000000708 -0.000001205 33 1 0.000000045 -0.000000737 0.000000788 34 1 0.000000077 -0.000001323 0.000000436 35 1 -0.000000062 0.000001103 -0.000001375 36 1 -0.000000048 0.000000871 -0.000001667 37 1 -0.000000019 0.000000369 -0.000002264 38 1 -0.000000038 0.000000891 0.000000896 39 1 -0.000000093 0.000001683 0.000000193 40 1 0.000000044 -0.000000706 -0.000000508 41 1 -0.000000125 0.000002050 0.000000082 42 1 0.000000068 -0.000001519 0.000001618 43 1 0.000000123 -0.000002139 -0.000000944 44 1 -0.000000068 0.000000774 0.000003111 45 1 0.000000099 -0.000001500 -0.000000948 46 1 -0.000000063 0.000000929 0.000000012 47 1 0.000000059 -0.000000855 -0.000000531 48 1 -0.000000107 0.000001600 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000083 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= 1.77D-11 DEPred=-1.42D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.58490996D-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= 2.30446608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00450 0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07499 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 -0.00000 -0.00000 -0.00589 D4 3.12239 0.00000 0.00000 -0.00001 -0.00001 3.12238 D5 -2.82995 -0.00000 0.00000 0.00001 0.00001 -2.82995 D6 -0.74461 0.00000 0.00000 0.00001 0.00001 -0.74460 D7 1.37091 0.00000 0.00000 0.00001 0.00001 1.37092 D8 3.03571 -0.00000 0.00000 -0.00003 -0.00003 3.03568 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01154 D10 -1.03267 -0.00000 0.00000 -0.00002 -0.00002 -1.03269 D11 1.05083 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0.00000 1.20947 D48 -3.05924 -0.00000 0.00000 -0.00000 -0.00000 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00001 -0.00001 0.07890 D50 1.16215 0.00000 0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 0.00000 0.00000 -0.00001 -0.00001 -1.98290 D52 -0.95619 -0.00000 0.00000 -0.00001 -0.00001 -0.95620 D53 2.18196 -0.00000 0.00000 -0.00001 -0.00001 2.18195 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92870 0.00000 0.00000 -0.00001 -0.00001 1.92868 D64 -1.21801 0.00000 0.00000 -0.00002 -0.00002 -1.21803 D65 -2.17722 0.00000 0.00000 -0.00001 -0.00001 -2.17723 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0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 -0.00000 0.00000 0.00001 0.00001 0.00408 D86 -3.12285 0.00000 0.00000 0.00001 0.00001 -3.12284 D87 3.13062 0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00370 D89 -2.93291 0.00000 0.00000 0.00010 0.00010 -2.93281 D90 0.21051 0.00000 0.00000 0.00010 0.00010 0.21062 D91 0.22426 0.00000 0.00000 0.00011 0.00011 0.22437 D92 -2.91550 0.00000 0.00000 0.00011 0.00011 -2.91539 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 0.00001 0.00001 0.02610 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.01000 D104 -3.11733 0.00000 0.00000 0.00001 0.00001 -3.11732 D105 3.13160 0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13473 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00001 -0.00001 3.12257 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00160 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-8.484719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751558 -1.717516 2.594894 2 9 0 -3.548895 -0.960063 1.777145 3 9 0 -6.994199 -0.946803 -1.385163 4 8 0 -0.814723 0.224350 -1.276477 5 7 0 -2.100931 2.015160 0.698664 6 7 0 1.550654 -1.061454 0.252440 7 7 0 -1.835332 2.723449 -0.423099 8 7 0 -3.641199 3.568891 0.632006 9 7 0 8.615234 1.015939 -1.665475 10 6 0 -1.510279 -0.227851 -0.142788 11 6 0 -0.881157 -1.590410 0.278664 12 6 0 -1.349953 0.812096 0.993785 13 6 0 -2.997588 -0.431976 -0.467428 14 6 0 -0.814161 -2.562904 -0.903259 15 6 0 0.484006 -1.421533 0.894162 16 6 0 -3.942759 -0.784158 0.493859 17 6 0 -3.470337 -0.264278 -1.768846 18 6 0 2.651121 -0.991298 1.079932 19 6 0 -5.287143 -0.962682 0.219532 20 6 0 -4.810661 -0.434009 -2.097313 21 6 0 -3.184642 2.525682 1.303026 22 6 0 2.406367 -1.309973 2.386962 23 6 0 -5.698063 -0.780132 -1.091688 24 6 0 3.944768 -0.575509 0.504430 25 6 0 -2.785616 3.642704 -0.415877 26 6 0 5.143260 -0.716623 1.213944 27 6 0 3.977280 -0.024004 -0.781738 28 6 0 6.345965 -0.307138 0.661141 29 6 0 5.175268 0.386892 -1.344799 30 6 0 6.365659 0.248553 -0.623083 31 6 0 7.609891 0.672902 -1.200433 32 1 0 -1.538157 -2.008854 1.046721 33 1 0 -0.293328 1.071718 1.084164 34 1 0 -1.708902 0.423968 1.946062 35 1 0 -0.148183 -2.172038 -1.673090 36 1 0 -1.807138 -2.710096 -1.334719 37 1 0 -0.434958 -3.531387 -0.568700 38 1 0 -0.996048 1.174866 -1.371496 39 1 0 -2.754109 -0.000343 -2.537209 40 1 0 -5.985247 -1.232267 1.001536 41 1 0 -5.166290 -0.301479 -3.111725 42 1 0 -3.592653 2.113053 2.214358 43 1 0 3.089875 -1.315392 3.222851 44 1 0 -2.856116 4.391338 -1.191446 45 1 0 5.145800 -1.161861 2.202910 46 1 0 3.049071 0.078284 -1.331533 47 1 0 7.270747 -0.420845 1.215249 48 1 0 5.193842 0.815847 -2.340279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442561 0.000000 3 F 8.742517 4.676588 0.000000 4 O 4.605605 4.266513 6.290416 0.000000 5 N 5.066089 3.480182 6.087662 2.960154 0.000000 6 N 2.560481 5.323571 8.701114 3.096108 4.795700 7 N 5.960073 4.620134 6.403923 2.831147 1.352986 8 N 7.148101 4.672396 5.975205 4.776739 2.188824 9 N 9.352001 12.795400 15.734844 9.471115 11.019246 10 C 3.850963 2.894517 5.668665 1.404826 2.467389 11 C 2.836696 3.124037 6.368031 2.390863 3.829410 12 C 3.657710 2.930793 6.372647 2.405412 1.448594 13 C 5.008645 2.370848 4.132818 2.418724 2.855213 14 C 3.924695 4.151197 6.406004 2.812130 5.018027 15 C 1.746906 4.154143 7.832256 3.017831 4.304762 16 C 5.227056 1.353843 3.587264 3.733067 3.357150 17 C 6.243279 3.614463 3.609800 2.744717 3.627633 18 C 2.535911 6.239174 9.955445 4.363776 5.636147 19 C 6.532843 2.334024 2.342933 4.863089 4.387375 20 C 7.389349 4.108553 2.353285 4.132158 4.599843 21 C 5.930205 3.536649 5.813539 4.191239 1.341759 22 C 1.716893 5.996621 10.135653 5.113741 5.850008 23 C 7.487803 3.589080 1.339356 4.989002 4.894729 24 C 3.983819 7.610695 11.107179 5.144333 6.580256 25 C 7.092835 5.155327 6.302005 4.038589 2.088036 26 C 4.711248 8.713784 12.414760 6.525733 7.759282 27 C 4.967385 8.004212 11.026741 4.823871 6.579850 28 C 6.084895 9.978979 13.511347 7.437223 8.760395 29 C 6.286408 9.363324 12.242397 5.992585 7.731110 30 C 6.763056 10.272304 13.434859 7.210089 8.749346 31 C 8.194836 11.664092 14.694795 8.436889 9.985404 32 H 2.779301 2.382552 6.067158 3.302697 4.078057 33 H 3.339748 3.899625 7.421164 2.561740 2.075119 34 H 3.325779 2.308603 6.396126 3.350248 2.059509 35 H 4.385409 4.993781 6.960750 2.518780 5.193368 36 H 4.793120 3.972409 5.478809 3.098266 5.152572 37 H 3.834876 4.670257 7.097205 3.840668 5.928394 38 H 5.210783 4.581363 6.362348 0.972311 2.492473 39 H 6.448013 4.490700 4.494592 2.324038 3.867786 40 H 6.939654 2.571278 2.606876 5.834843 5.072024 41 H 8.342158 5.191410 2.595903 4.751923 5.411313 42 H 5.804330 3.104370 5.821494 4.844588 2.128884 43 H 2.454335 6.803646 11.093160 6.153100 6.663975 44 H 8.041753 6.158730 6.756997 4.640938 3.128745 45 H 4.446545 8.707452 12.660967 7.039570 8.054273 46 H 4.890838 7.367170 10.095590 3.866945 5.864785 47 H 6.788564 10.847634 14.509565 8.485270 9.696872 48 H 7.106881 9.825604 12.351823 6.130612 7.992950 6 7 8 9 10 6 N 0.000000 7 N 5.123158 0.000000 8 N 6.967029 2.255920 0.000000 9 N 7.609353 10.661774 12.728556 0.000000 10 C 3.196937 2.982349 4.422259 10.314631 0.000000 11 C 2.488812 4.473511 5.861831 10.037638 1.558840 12 C 3.531756 2.428255 3.602861 10.315918 1.548868 13 C 4.647683 3.362962 4.198801 11.763903 1.535951 14 C 3.030237 5.405448 6.924456 10.114474 2.552522 15 C 1.295840 4.929035 6.479998 8.866222 2.545057 16 C 5.505702 4.193492 4.365669 12.868809 2.575219 17 C 5.470963 3.662075 4.526199 12.153628 2.547002 18 C 1.378656 6.015540 7.783910 6.865632 4.403993 19 C 6.838590 5.090731 4.838845 14.168426 3.864707 20 C 6.810386 4.650281 4.983978 13.510866 3.841249 21 C 6.032769 2.199831 1.321740 12.260848 3.532112 22 C 2.313047 6.492839 7.965943 7.770595 4.786517 23 C 7.377650 5.257640 5.110363 14.436952 4.329314 24 C 2.455896 6.719598 8.645185 5.390218 5.504298 25 C 6.432650 1.322165 1.354817 11.766086 4.084392 26 C 3.735000 7.950771 9.791374 4.831918 6.808025 27 C 2.834492 6.439222 8.541006 4.834572 5.528392 28 C 4.871451 8.791681 10.712977 3.509026 7.897668 29 C 4.217429 7.446982 9.579299 3.511681 6.820504 30 C 5.066254 8.568626 10.617772 2.595391 7.904938 31 C 6.467858 9.696455 11.761446 1.159592 9.225371 32 H 3.327040 4.964210 5.975451 10.936029 2.141888 33 H 2.939805 2.716218 4.201019 9.323417 2.162235 34 H 3.962264 3.304017 3.918042 10.953603 2.197182 35 H 2.797697 5.326795 7.104428 9.325274 2.824358 36 H 4.063479 5.509561 6.830627 11.073327 2.769543 37 H 3.273758 6.411336 7.882615 10.187594 3.500153 38 H 3.758189 2.000491 4.091723 9.617090 1.934366 39 H 5.238233 3.568285 4.854924 11.447913 2.707790 40 H 7.574967 5.907544 5.355580 15.011377 4.726909 41 H 7.550662 5.241582 5.596534 13.919685 4.710247 42 H 6.354543 3.227529 2.150735 12.856488 3.920746 43 H 3.355149 7.339133 8.710687 7.736952 5.802732 44 H 7.158028 2.101002 2.148895 11.967034 4.924212 45 H 4.091392 8.409980 10.102430 5.634199 7.118852 46 H 2.460331 5.628458 7.797405 5.654457 4.721706 47 H 5.835825 9.771973 11.633088 3.488634 8.887516 48 H 4.849668 7.531522 9.719654 3.493038 7.131867 11 12 13 14 15 11 C 0.000000 12 C 2.550138 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908513 3.081908 0.000000 15 C 1.506993 2.891787 3.867124 2.493729 0.000000 16 C 3.173287 3.085547 1.393360 3.860569 4.490293 17 C 3.557355 3.645098 1.394742 3.617761 4.905882 18 C 3.671234 4.389561 5.883458 4.290824 2.217206 19 C 4.450871 4.387571 2.448597 4.881490 5.828536 20 C 4.735348 4.804598 2.437983 4.682945 6.160976 21 C 4.826756 2.529445 3.452136 6.031632 5.404319 22 C 3.915531 4.533659 6.174233 4.771497 2.436467 23 C 5.073164 5.078430 2.793470 5.202526 6.524797 24 C 4.936654 5.495361 7.011521 5.345908 3.583926 25 C 5.612025 3.472839 4.080516 6.529452 6.168722 26 C 6.158885 6.674374 8.317539 6.586514 4.723115 27 C 5.213683 5.677231 6.993856 5.423899 4.118822 28 C 7.350127 7.783989 9.412291 7.668326 5.971494 29 C 6.574621 6.944658 8.260502 6.691002 5.503752 30 C 7.530689 7.903322 9.389235 7.715737 6.299608 31 C 8.911128 9.225658 10.690026 9.029031 7.717009 32 H 1.093918 2.827717 2.628523 2.152571 2.111246 33 H 2.842762 1.091800 3.461438 4.175116 2.618521 34 H 2.742826 1.089183 2.866755 4.223812 3.053066 35 H 2.164460 4.178700 3.549725 1.090386 2.748400 36 H 2.171207 4.246974 2.712784 1.092624 3.446396 37 H 2.164373 4.705786 4.022894 1.092559 2.726892 38 H 3.222263 2.418968 2.721294 3.771372 3.750341 39 H 3.737030 3.885824 2.128281 3.605538 4.927421 40 H 5.167450 5.066107 3.424095 5.669124 6.472912 41 H 5.614128 5.714866 3.422368 5.378884 7.016231 42 H 4.981442 2.865658 3.744763 6.269300 5.554761 43 H 4.951058 5.404352 7.173269 5.815717 3.496372 44 H 6.468616 4.455865 4.879403 7.253558 7.021086 45 H 6.341182 6.895889 8.601058 6.865299 4.848976 46 H 4.563328 5.029611 6.129366 4.699345 3.712510 47 H 8.288464 8.711238 10.405299 8.627991 6.867629 48 H 7.039500 7.344198 8.494950 7.041100 6.135963 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623114 6.790902 0.000000 19 C 1.383653 2.782481 7.984808 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490636 4.159556 6.817262 4.214636 4.792287 22 C 6.646181 7.273230 1.367401 8.000529 8.541752 23 C 2.365390 2.384830 8.629566 1.386173 1.385123 24 C 7.890293 7.761987 1.475671 9.244418 9.134913 25 C 4.665159 4.190928 7.298598 5.279296 4.852590 26 C 9.114759 9.126649 2.510809 10.480588 10.494039 27 C 8.058039 7.516589 2.481969 9.365532 8.895322 28 C 10.301134 10.112688 3.780916 11.659930 11.493279 29 C 9.374989 8.680456 3.761654 10.664452 10.047832 30 C 10.420054 9.915774 4.270279 11.745845 11.293776 31 C 11.766790 11.134309 5.706051 13.077650 12.501990 32 H 2.754568 3.834617 4.311215 3.979148 4.803579 33 H 4.136554 4.474141 3.595252 5.461187 5.726719 34 H 2.925504 4.168558 4.665079 4.208029 5.167776 35 H 4.584832 3.832156 4.099925 5.608340 4.993938 36 H 3.407904 2.989435 5.353586 4.192803 3.844902 37 H 4.580498 4.618211 4.323647 5.546463 5.574691 38 H 4.000054 2.889832 4.899348 5.051136 4.203161 39 H 3.348824 1.083062 6.578922 3.865485 2.147319 40 H 2.151812 3.864815 8.640085 1.082384 3.408773 41 H 3.838000 2.163554 8.897065 3.398392 1.083083 42 H 3.387702 4.640322 7.064605 4.038660 5.153793 43 H 7.562245 8.310130 2.211254 8.906109 9.565535 44 H 5.550388 4.731323 8.028798 6.047006 5.284394 45 H 9.255561 9.529864 2.741093 10.621665 10.869811 46 H 7.277468 6.543032 2.667871 8.542943 7.913548 47 H 11.242558 11.149001 4.656680 12.608952 12.527317 48 H 9.698961 8.749926 4.629152 10.934663 10.085200 21 22 23 24 25 21 C 0.000000 22 C 6.866335 0.000000 23 C 4.793782 8.835356 0.000000 24 C 7.815602 2.539693 9.776178 0.000000 25 C 2.088441 7.703350 5.338590 7.996147 0.000000 26 C 8.937250 3.036218 11.083964 1.399895 9.193864 27 C 7.882910 3.763262 9.709792 1.399801 7.701647 28 C 9.963400 4.416397 12.180096 2.421224 10.007347 29 C 9.026267 4.946939 10.938708 2.420742 8.650947 30 C 10.005171 5.212040 12.116565 2.794830 9.762634 31 C 11.234858 6.624036 13.387485 4.230628 10.839826 32 H 4.831007 4.224210 4.836049 5.693068 5.969544 33 H 3.243703 3.828588 6.113496 4.583766 3.882215 34 H 2.647359 4.487359 5.156664 5.919565 4.135013 35 H 6.336081 4.873695 5.751226 4.903341 6.507524 36 H 6.022341 5.793520 4.350072 6.404948 6.493055 37 H 6.910297 4.663019 5.961811 5.391737 7.550929 38 H 3.710487 5.645960 5.099926 5.567278 3.194681 39 H 4.616662 7.252110 3.371122 7.379522 4.215784 40 H 4.696432 8.505565 2.160668 9.964118 6.001003 41 H 5.604444 9.412638 2.142998 9.806276 5.337770 42 H 1.080399 6.909063 4.871674 8.183211 3.147900 43 H 7.603233 1.079780 9.804571 2.944161 8.505555 44 H 3.132250 8.544219 5.901755 8.590553 1.080246 45 H 9.154454 2.749600 11.339729 2.161277 9.635831 46 H 7.196515 4.020887 8.792426 2.144873 6.898340 47 H 10.863006 5.081895 13.177294 3.404603 10.968293 48 H 9.294956 5.885230 11.078796 3.404178 8.681371 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807287 6.140272 8.074892 7.518580 8.387755 33 H 5.724640 4.787514 6.794145 6.022823 6.923467 34 H 6.984918 6.322518 8.189409 7.630396 8.475247 35 H 6.201014 4.735821 7.148457 5.915659 7.027938 36 H 7.666658 6.401591 8.731022 7.638417 8.720930 37 H 6.497479 5.640476 7.608495 6.886935 7.780700 38 H 6.924835 5.149670 7.760999 6.221476 7.457406 39 H 8.772266 6.956568 9.650643 8.027877 9.321802 40 H 11.142472 10.192738 12.370550 11.518857 12.545002 41 H 11.187966 9.439847 12.114725 10.513977 11.810238 42 H 9.237103 8.417095 10.346300 9.618923 10.521188 43 H 2.934386 4.300222 4.263925 5.301892 5.288468 44 H 9.791179 8.146067 10.496954 8.975647 10.125554 45 H 1.084572 3.401218 2.132604 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147950 3.871998 1.084061 3.405484 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236462 3.322789 0.000000 34 H 9.838816 2.599344 1.779409 0.000000 35 H 8.276762 3.058763 4.259750 4.719465 0.000000 36 H 10.007154 2.497068 4.737587 4.538230 1.776550 37 H 9.099161 2.478858 4.892912 4.857138 1.774753 38 H 8.622263 4.034567 2.556311 3.475371 3.465776 39 H 10.471520 4.284532 4.507672 4.623009 3.500544 40 H 13.903457 4.514614 6.141100 4.682133 6.489076 41 H 12.955047 5.776778 6.575478 6.169360 5.545274 42 H 11.799654 4.751258 3.639679 2.544309 6.733397 43 H 6.629427 5.160921 4.660294 5.261543 5.932040 44 H 11.106942 6.907161 4.771390 5.186529 7.116375 45 H 4.584849 6.835894 5.985363 7.040437 6.638530 46 H 4.601287 5.572692 4.241950 5.787956 3.924671 47 H 2.673354 8.952484 7.711042 9.048862 8.151669 48 H 2.675252 8.048014 6.473123 8.134751 6.157096 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968897 4.807091 0.000000 39 H 3.112153 4.660661 2.414701 0.000000 40 H 5.009857 6.209452 6.026415 4.947787 0.000000 41 H 4.499232 6.267758 4.753831 2.497873 4.296041 42 H 6.248743 7.041034 4.525583 5.267541 4.287962 43 H 6.833548 5.631247 6.633565 8.310223 9.343393 44 H 7.179920 8.307791 3.719941 4.594382 6.798938 45 H 7.953313 6.666433 7.480573 9.285818 11.195912 46 H 5.599806 5.074455 4.191310 5.927625 9.422295 47 H 9.703144 8.499167 8.807807 10.712400 13.282525 48 H 7.902983 7.329416 6.275522 7.992177 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055862 0.000000 43 H 10.455579 7.578092 0.000000 44 H 5.571975 4.163240 9.349203 0.000000 45 H 11.632919 9.331974 2.300147 10.314569 0.000000 46 H 8.414598 7.799111 4.763026 7.313911 4.292612 47 H 13.168783 11.199658 4.723386 11.467461 2.457638 48 H 10.448727 9.981481 6.318012 8.882893 4.955220 46 47 48 46 H 0.000000 47 H 4.955581 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832980 0.0629143 0.0598410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524952903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103209563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 0.000001 -0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1510 416. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000101 -0.000001586 -0.000000856 2 9 0.000000092 -0.000001226 -0.000000298 3 9 -0.000000102 0.000000883 -0.000000337 4 8 -0.000000211 0.000000807 0.000000372 5 7 -0.000000149 -0.000000433 0.000001194 6 7 -0.000000284 -0.000000149 -0.000000576 7 7 -0.000000162 -0.000000153 0.000002036 8 7 0.000000174 -0.000000013 0.000002922 9 7 -0.000000048 0.000001211 0.000000469 10 6 0.000000130 0.000000081 -0.000000177 11 6 0.000000036 -0.000000162 -0.000000941 12 6 0.000000221 -0.000000695 0.000000736 13 6 -0.000000108 0.000000292 0.000000246 14 6 -0.000000037 0.000000656 -0.000001497 15 6 0.000000204 -0.000000678 -0.000001339 16 6 0.000000290 -0.000000222 -0.000000658 17 6 -0.000000093 0.000001147 0.000000040 18 6 0.000000276 -0.000000403 -0.000000520 19 6 -0.000000214 -0.000000191 -0.000000494 20 6 0.000000080 0.000001404 -0.000000101 21 6 0.000000131 -0.000000833 0.000001643 22 6 0.000000084 -0.000001961 -0.000001161 23 6 -0.000000036 0.000000655 0.000000023 24 6 -0.000000131 -0.000000323 -0.000000541 25 6 -0.000000116 0.000000079 0.000002627 26 6 -0.000000086 -0.000000813 -0.000000663 27 6 0.000000019 0.000000391 -0.000000002 28 6 0.000000105 -0.000000330 -0.000000541 29 6 -0.000000007 0.000000893 0.000000088 30 6 -0.000000023 0.000000453 0.000000157 31 6 -0.000000063 0.000000643 0.000000031 32 1 0.000000008 -0.000000709 -0.000001219 33 1 0.000000019 -0.000000737 0.000000847 34 1 0.000000057 -0.000001357 0.000000393 35 1 -0.000000053 0.000001091 -0.000001393 36 1 -0.000000051 0.000000841 -0.000001675 37 1 0.000000029 0.000000339 -0.000002305 38 1 -0.000000008 0.000000915 0.000000852 39 1 -0.000000154 0.000001642 0.000000136 40 1 0.000000085 -0.000000690 -0.000000500 41 1 -0.000000120 0.000002038 0.000000085 42 1 0.000000079 -0.000001561 0.000001567 43 1 0.000000124 -0.000002228 -0.000000885 44 1 -0.000000072 0.000000786 0.000003149 45 1 0.000000114 -0.000001397 -0.000000858 46 1 -0.000000060 0.000000849 -0.000000017 47 1 0.000000015 -0.000000762 -0.000000489 48 1 -0.000000086 0.000001515 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000102 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= 1.15D-10 DEPred=-8.48D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.35725158D-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: 0.43806 0.56194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 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0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.394735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717552 2.594879 2 9 0 -3.548891 -0.960062 1.777144 3 9 0 -6.994208 -0.946795 -1.385149 4 8 0 -0.814728 0.224341 -1.276491 5 7 0 -2.100918 2.015155 0.698660 6 7 0 1.550649 -1.061457 0.252435 7 7 0 -1.835331 2.723438 -0.423110 8 7 0 -3.641151 3.568922 0.632042 9 7 0 8.615224 1.015968 -1.665461 10 6 0 -1.510280 -0.227858 -0.142799 11 6 0 -0.881161 -1.590419 0.278648 12 6 0 -1.349944 0.812087 0.993775 13 6 0 -2.997591 -0.431978 -0.467431 14 6 0 -0.814165 -2.562909 -0.903277 15 6 0 0.484001 -1.421548 0.894150 16 6 0 -3.942759 -0.784156 0.493860 17 6 0 -3.470345 -0.264281 -1.768848 18 6 0 2.651116 -0.991308 1.079929 19 6 0 -5.287145 -0.962676 0.219539 20 6 0 -4.810671 -0.434009 -2.097309 21 6 0 -3.184601 2.525702 1.303050 22 6 0 2.406360 -1.310005 2.386953 23 6 0 -5.698070 -0.780127 -1.091679 24 6 0 3.944762 -0.575509 0.504433 25 6 0 -2.785594 3.642714 -0.415863 26 6 0 5.143247 -0.716568 1.213970 27 6 0 3.977280 -0.024049 -0.781755 28 6 0 6.345950 -0.307077 0.661169 29 6 0 5.175267 0.386853 -1.344813 30 6 0 6.365651 0.248567 -0.623075 31 6 0 7.609882 0.672923 -1.200423 32 1 0 -1.538162 -2.008866 1.046704 33 1 0 -0.293318 1.071703 1.084152 34 1 0 -1.708893 0.423958 1.946052 35 1 0 -0.148187 -2.172041 -1.673107 36 1 0 -1.807142 -2.710099 -1.334739 37 1 0 -0.434963 -3.531394 -0.568722 38 1 0 -0.996054 1.174858 -1.371510 39 1 0 -2.754120 -0.000350 -2.537214 40 1 0 -5.985246 -1.232259 1.001546 41 1 0 -5.166304 -0.301479 -3.111719 42 1 0 -3.592599 2.113082 2.214392 43 1 0 3.089867 -1.315439 3.222844 44 1 0 -2.856097 4.391350 -1.191431 45 1 0 5.145782 -1.161765 2.202954 46 1 0 3.049077 0.078199 -1.331567 47 1 0 7.270726 -0.420740 1.215296 48 1 0 5.193847 0.815772 -2.340309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742510 4.676589 0.000000 4 O 4.605615 4.266514 6.290416 0.000000 5 N 5.066096 3.480182 6.087667 2.960155 0.000000 6 N 2.560481 5.323563 8.701115 3.096110 4.795685 7 N 5.960085 4.620127 6.403916 2.831144 1.352985 8 N 7.148103 4.672415 5.975262 4.776755 2.188824 9 N 9.352004 12.795386 15.734846 9.471113 11.019217 10 C 3.850968 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368030 2.390863 3.829410 12 C 3.657717 2.930792 6.372649 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855214 14 C 3.924691 4.151205 6.406009 2.812126 5.018028 15 C 1.746906 4.154138 7.832254 3.017836 4.304759 16 C 5.227051 1.353844 3.587265 3.733066 3.357151 17 C 6.243278 3.614463 3.609800 2.744717 3.627637 18 C 2.535911 6.239164 9.955443 4.363782 5.636134 19 C 6.532836 2.334024 2.342933 4.863089 4.387377 20 C 7.389346 4.108552 2.353285 4.132158 4.599848 21 C 5.930205 3.536668 5.813583 4.191252 1.341758 22 C 1.716892 5.996611 10.135648 5.113751 5.850007 23 C 7.487796 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610683 11.107179 5.144336 6.580236 25 C 7.092843 5.155332 6.302027 4.038597 2.088036 26 C 4.711249 8.713765 12.414758 6.525731 7.759238 27 C 4.967387 8.004207 11.026744 4.823879 6.579854 28 C 6.084897 9.978961 13.511346 7.437220 8.760350 29 C 6.286411 9.363318 12.242400 5.992589 7.731108 30 C 6.763059 10.272291 13.434860 7.210089 8.749320 31 C 8.194839 11.664079 14.694796 8.436887 9.985376 32 H 2.779299 2.382553 6.067152 3.302696 4.078059 33 H 3.339759 3.899622 7.421166 2.561742 2.075120 34 H 3.325782 2.308599 6.396125 3.350247 2.059509 35 H 4.385407 4.993787 6.960757 2.518775 5.193365 36 H 4.793116 3.972422 5.478817 3.098261 5.152576 37 H 3.834868 4.670266 7.097210 3.840665 5.928395 38 H 5.210797 4.581362 6.362346 0.972311 2.492474 39 H 6.448015 4.490700 4.494591 2.324038 3.867791 40 H 6.939644 2.571278 2.606877 5.834843 5.072025 41 H 8.342155 5.191410 2.595902 4.751922 5.411319 42 H 5.804323 3.104401 5.821553 4.844602 2.128884 43 H 2.454333 6.803635 11.093154 6.153113 6.663978 44 H 8.041763 6.158734 6.757017 4.640946 3.128744 45 H 4.446546 8.707430 12.660966 7.039568 8.054215 46 H 4.890841 7.367174 10.095596 3.866960 5.864816 47 H 6.788565 10.847611 14.509562 8.485264 9.696815 48 H 7.106884 9.825602 12.351827 6.130618 7.992962 6 7 8 9 10 6 N 0.000000 7 N 5.123149 0.000000 8 N 6.967015 2.255920 0.000000 9 N 7.609353 10.661754 12.728505 0.000000 10 C 3.196933 2.982345 4.422276 10.314623 0.000000 11 C 2.488813 4.473508 5.861846 10.037637 1.558840 12 C 3.531740 2.428256 3.602863 10.315895 1.548867 13 C 4.647681 3.362955 4.198834 11.763899 1.535951 14 C 3.030243 5.405442 6.924479 10.114478 2.552522 15 C 1.295839 4.929035 6.479998 8.866221 2.545058 16 C 5.505698 4.193483 4.365702 12.868801 2.575219 17 C 5.470965 3.662069 4.526245 12.153630 2.547002 18 C 1.378657 6.015536 7.783889 6.865633 4.403991 19 C 6.838587 5.090723 4.838888 14.168421 3.864707 20 C 6.810387 4.650275 4.984033 13.510869 3.841248 21 C 6.032752 2.199831 1.321740 12.260801 3.532127 22 C 2.313047 6.492847 7.965930 7.770599 4.786519 23 C 7.377649 5.257633 5.110417 14.436952 4.329314 24 C 2.455896 6.719588 8.645153 5.390219 5.504294 25 C 6.432640 1.322165 1.354817 11.766051 4.084399 26 C 3.735004 7.950737 9.791308 4.831918 6.808016 27 C 2.834485 6.439237 8.541005 4.834573 5.528392 28 C 4.871454 8.791646 10.712908 3.509025 7.897657 29 C 4.217424 7.446990 9.579288 3.511681 6.820502 30 C 5.066254 8.568610 10.617729 2.595391 7.904931 31 C 6.467857 9.696437 11.761398 1.159592 9.225363 32 H 3.327041 4.964208 5.975468 10.936028 2.141888 33 H 2.939785 2.716224 4.201011 9.323390 2.162235 34 H 3.962247 3.304016 3.918041 10.953579 2.197181 35 H 2.797705 5.326788 7.104447 9.325279 2.824357 36 H 4.063484 5.509555 6.830661 11.073331 2.769544 37 H 3.273765 6.411330 7.882637 10.187601 3.500153 38 H 3.758190 2.000488 4.091737 9.617085 1.934366 39 H 5.238237 3.568281 4.854967 11.447919 2.707789 40 H 7.574962 5.907536 5.355619 15.011368 4.726909 41 H 7.550666 5.241577 5.596592 13.919693 4.710246 42 H 6.354523 3.227528 2.150735 12.856433 3.920765 43 H 3.355149 7.339147 8.710674 7.736961 5.802735 44 H 7.158021 2.101002 2.148895 11.967002 4.924219 45 H 4.091402 8.409932 10.102345 5.634197 7.118842 46 H 2.460318 5.628502 7.797440 5.654458 4.721714 47 H 5.835830 9.771925 11.632999 3.488634 8.887502 48 H 4.849660 7.531546 9.719665 3.493039 7.131867 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860577 4.490290 17 C 3.557353 3.645100 1.394742 3.617761 4.905882 18 C 3.671235 4.389548 5.883457 4.290828 2.217207 19 C 4.450871 4.387571 2.448597 4.881497 5.828533 20 C 4.735346 4.804600 2.437983 4.682947 6.160975 21 C 4.826768 2.529446 3.452165 6.031651 5.404316 22 C 3.915531 4.533657 6.174232 4.771496 2.436466 23 C 5.073163 5.078431 2.793470 5.202531 6.524794 24 C 4.936654 5.495342 7.011518 5.345913 3.583926 25 C 5.612032 3.472841 4.080529 6.529461 6.168723 26 C 6.158891 6.674339 8.317532 6.586536 4.723119 27 C 5.213677 5.677231 6.993857 5.423885 4.118818 28 C 7.350131 7.783954 9.412285 7.668345 5.971496 29 C 6.574615 6.944653 8.260503 6.690990 5.503749 30 C 7.530688 7.903301 9.389232 7.715741 6.299608 31 C 8.911127 9.225636 10.690022 9.029035 7.717008 32 H 1.093918 2.827720 2.628519 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175111 2.618516 34 H 2.742825 1.089183 2.866752 4.223812 3.053060 35 H 2.164460 4.178696 3.549730 1.090386 2.748401 36 H 2.171207 4.246975 2.712790 1.092624 3.446396 37 H 2.164373 4.705785 4.022898 1.092559 2.726891 38 H 3.222263 2.418970 2.721293 3.771369 3.750347 39 H 3.737028 3.885826 2.128282 3.605536 4.927423 40 H 5.167450 5.066106 3.424095 5.669132 6.472907 41 H 5.614126 5.714867 3.422368 5.378884 7.016231 42 H 4.981457 2.865658 3.744801 6.269326 5.554757 43 H 4.951057 5.404354 7.173268 5.815713 3.496371 44 H 6.468622 4.455866 4.879414 7.253567 7.021089 45 H 6.341194 6.895845 8.601051 6.865337 4.848985 46 H 4.563316 5.029632 6.129373 4.699311 3.712502 47 H 8.288470 8.711194 10.405289 8.628019 6.867633 48 H 7.039490 7.344204 8.494952 7.041076 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623109 6.790904 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490667 4.159593 6.817238 4.214673 4.792330 22 C 6.646174 7.273231 1.367401 8.000522 8.541751 23 C 2.365390 2.384830 8.629564 1.386173 1.385123 24 C 7.890287 7.761989 1.475671 9.244413 9.134916 25 C 4.665170 4.190950 7.298587 5.279310 4.852614 26 C 9.114747 9.126649 2.510810 10.480579 10.494040 27 C 8.058038 7.516594 2.481969 9.365532 8.895327 28 C 10.301122 10.112688 3.780917 11.659921 11.493281 29 C 9.374987 8.680461 3.761655 10.664451 10.047837 30 C 10.420046 9.915777 4.270280 11.745841 11.293779 31 C 11.766783 11.134311 5.706052 13.077645 12.501993 32 H 2.754566 3.834611 4.311215 3.979144 4.803572 33 H 4.136553 4.474143 3.595236 5.461187 5.726721 34 H 2.925501 4.168557 4.665064 4.208027 5.167775 35 H 4.584839 3.832160 4.099931 5.608348 4.993943 36 H 3.407916 2.989435 5.353590 4.192814 3.844905 37 H 4.580505 4.618211 4.323652 5.546471 5.574692 38 H 4.000051 2.889830 4.899354 5.051134 4.203158 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640078 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387747 4.640366 7.064575 4.038714 5.153846 43 H 7.562238 8.310133 2.211255 8.906100 9.565534 44 H 5.550396 4.731343 8.028790 6.047018 5.284416 45 H 9.255548 9.529866 2.741095 10.621655 10.869814 46 H 7.277473 6.543040 2.667870 8.542948 7.913555 47 H 11.242544 11.149001 4.656681 12.608940 12.527318 48 H 9.698961 8.749932 4.629152 10.934665 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 4.793825 8.835352 0.000000 24 C 7.815569 2.539695 9.776177 0.000000 25 C 2.088440 7.703350 5.338611 7.996127 0.000000 26 C 8.937187 3.036215 11.083961 1.399895 9.193814 27 C 7.882905 3.763268 9.709794 1.399801 7.701656 28 C 9.963336 4.416397 12.180093 2.421224 10.007295 29 C 9.026254 4.946944 10.938710 2.420743 8.650948 30 C 10.005130 5.212044 12.116565 2.794831 9.762605 31 C 11.234814 6.624040 13.387485 4.230629 10.839793 32 H 4.831023 4.224208 4.836043 5.693068 5.969551 33 H 3.243694 3.828588 6.113497 4.583743 3.882214 34 H 2.647357 4.487352 5.156662 5.919545 4.135012 35 H 6.336096 4.873696 5.751233 4.903348 6.507531 36 H 6.022370 5.793518 4.350080 6.404953 6.493069 37 H 6.910315 4.663014 5.961816 5.391744 7.550938 38 H 3.710498 5.645973 5.099924 5.567279 3.194689 39 H 4.616695 7.252116 3.371122 7.379529 4.215808 40 H 4.696465 8.505554 2.160668 9.964110 6.001015 41 H 5.604488 9.412639 2.142998 9.806282 5.337797 42 H 1.080399 6.909039 4.871731 8.183171 3.147900 43 H 7.603218 1.079780 9.804565 2.944164 8.505558 44 H 3.132249 8.544222 5.901773 8.590537 1.080246 45 H 9.154373 2.749594 11.339726 2.161278 9.635765 46 H 7.196543 4.020894 8.792431 2.144873 6.898382 47 H 10.862924 5.081892 13.177290 3.404603 10.968224 48 H 9.294962 5.885237 11.078800 3.404178 8.681392 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807293 6.140266 8.074896 7.518574 8.387755 33 H 5.724596 4.787514 6.794102 6.022817 6.923442 34 H 6.984881 6.322516 8.189373 7.630389 8.475224 35 H 6.201039 4.735806 7.148479 5.915647 7.027944 36 H 7.666680 6.401577 8.731040 7.638406 8.720935 37 H 6.497511 5.640455 7.608523 6.886919 7.780707 38 H 6.924825 5.149683 7.760988 6.221484 7.457403 39 H 8.772272 6.956576 9.650648 8.027885 9.321808 40 H 11.142460 10.192736 12.370538 11.518853 12.544995 41 H 11.187972 9.439854 12.114731 10.513984 11.810245 42 H 9.237032 8.417084 10.346228 9.618903 10.521140 43 H 2.934381 4.300233 4.263924 5.301904 5.288475 44 H 9.791133 8.146081 10.496905 8.975653 10.125528 45 H 1.084572 3.401217 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236436 3.322791 0.000000 34 H 9.838793 2.599347 1.779409 0.000000 35 H 8.276767 3.058763 4.259743 4.719462 0.000000 36 H 10.007158 2.497068 4.737585 4.538232 1.776550 37 H 9.099167 2.478859 4.892908 4.857138 1.774753 38 H 8.622258 4.034567 2.556316 3.475372 3.465771 39 H 10.471526 4.284525 4.507675 4.623009 3.500545 40 H 13.903449 4.514611 6.141099 4.682130 6.489085 41 H 12.955054 5.776769 6.575481 6.169360 5.545278 42 H 11.799602 4.751279 3.639666 2.544307 6.733417 43 H 6.629435 5.160919 4.660299 5.261539 5.932040 44 H 11.106912 6.907167 4.771391 5.186528 7.116382 45 H 4.584849 6.835906 5.985308 7.040390 6.638570 46 H 4.601286 5.572681 4.241975 5.787971 3.924631 47 H 2.673354 8.952491 7.710989 9.048816 8.151699 48 H 2.675252 8.048005 6.473130 8.134754 6.157070 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807088 0.000000 39 H 3.112147 4.660657 2.414700 0.000000 40 H 5.009870 6.209461 6.026413 4.947787 0.000000 41 H 4.499232 6.267757 4.753829 2.497872 4.296042 42 H 6.248781 7.041058 4.525595 5.267580 4.288013 43 H 6.833544 5.631239 6.633582 8.310229 9.343380 44 H 7.179932 8.307799 3.719948 4.594405 6.798948 45 H 7.953349 6.666487 7.480558 9.285825 11.195898 46 H 5.599774 5.074409 4.191341 5.927635 9.422299 47 H 9.703171 8.499208 8.807789 10.712405 13.282509 48 H 7.902960 7.329384 6.275538 7.992184 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055915 0.000000 43 H 10.455581 7.578066 0.000000 44 H 5.572002 4.163240 9.349211 0.000000 45 H 11.632926 9.331884 2.300126 10.314505 0.000000 46 H 8.414605 7.799131 4.763040 7.313959 4.292612 47 H 13.168789 11.199567 4.723380 11.467393 2.457635 48 H 10.448734 9.981480 6.318027 8.882921 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519468849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097726446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3060 370. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2438 950. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000104 -0.000001779 -0.000001075 2 9 0.000000081 -0.000001201 -0.000000438 3 9 -0.000000044 0.000000890 -0.000000279 4 8 -0.000000099 0.000000843 0.000000248 5 7 0.000000016 -0.000000601 0.000001493 6 7 0.000000039 -0.000000182 -0.000000671 7 7 0.000000017 0.000000203 0.000001948 8 7 0.000000034 -0.000000440 0.000002587 9 7 -0.000000047 0.000001136 0.000000390 10 6 0.000000039 0.000000076 -0.000000030 11 6 -0.000000012 -0.000000168 -0.000000926 12 6 0.000000058 -0.000000675 0.000000690 13 6 -0.000000051 0.000000289 -0.000000070 14 6 -0.000000029 0.000000577 -0.000001603 15 6 0.000000051 -0.000000589 -0.000000942 16 6 0.000000029 -0.000000337 -0.000000340 17 6 -0.000000068 0.000001137 0.000000045 18 6 0.000000048 -0.000000711 -0.000000686 19 6 0.000000039 -0.000000172 -0.000000347 20 6 -0.000000042 0.000001371 -0.000000033 21 6 0.000000083 -0.000000778 0.000001865 22 6 0.000000095 -0.000001610 -0.000000984 23 6 -0.000000084 0.000000688 -0.000000203 24 6 -0.000000032 -0.000000345 -0.000000509 25 6 -0.000000137 0.000000299 0.000002657 26 6 0.000000034 -0.000000781 -0.000000615 27 6 0.000000008 0.000000481 -0.000000133 28 6 0.000000066 -0.000000426 -0.000000389 29 6 -0.000000116 0.000000883 0.000000104 30 6 -0.000000033 0.000000419 -0.000000002 31 6 -0.000000056 0.000000788 0.000000198 32 1 0.000000043 -0.000000698 -0.000001223 33 1 0.000000026 -0.000000741 0.000000790 34 1 0.000000089 -0.000001312 0.000000389 35 1 -0.000000055 0.000001103 -0.000001383 36 1 -0.000000045 0.000000864 -0.000001671 37 1 -0.000000008 0.000000356 -0.000002269 38 1 -0.000000044 0.000000879 0.000000891 39 1 -0.000000108 0.000001667 0.000000170 40 1 0.000000045 -0.000000697 -0.000000515 41 1 -0.000000133 0.000002044 0.000000062 42 1 0.000000097 -0.000001517 0.000001603 43 1 0.000000134 -0.000002161 -0.000000912 44 1 -0.000000050 0.000000752 0.000003113 45 1 0.000000101 -0.000001476 -0.000000908 46 1 -0.000000039 0.000000899 0.000000016 47 1 0.000000049 -0.000000820 -0.000000519 48 1 -0.000000094 0.000001574 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 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= -9.46D-11 DEPred=-9.39D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.42071440D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30446603D-03 Quartic linear search produced a step of 0.02933. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 -0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 -0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13473 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01219 0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D116 0.00159 -0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000009 0.000004 NO Predicted change in Energy=-1.891205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717560 2.594875 2 9 0 -3.548887 -0.960050 1.777147 3 9 0 -6.994212 -0.946792 -1.385137 4 8 0 -0.814730 0.224335 -1.276499 5 7 0 -2.100912 2.015154 0.698653 6 7 0 1.550648 -1.061459 0.252434 7 7 0 -1.835332 2.723434 -0.423120 8 7 0 -3.641142 3.568924 0.632042 9 7 0 8.615223 1.015981 -1.665450 10 6 0 -1.510279 -0.227860 -0.142804 11 6 0 -0.881162 -1.590422 0.278644 12 6 0 -1.349938 0.812086 0.993767 13 6 0 -2.997592 -0.431978 -0.467431 14 6 0 -0.814166 -2.562912 -0.903281 15 6 0 0.484000 -1.421553 0.894147 16 6 0 -3.942758 -0.784150 0.493864 17 6 0 -3.470349 -0.264287 -1.768848 18 6 0 2.651114 -0.991312 1.079928 19 6 0 -5.287145 -0.962669 0.219547 20 6 0 -4.810676 -0.434013 -2.097304 21 6 0 -3.184589 2.525706 1.303050 22 6 0 2.406358 -1.310011 2.386952 23 6 0 -5.698073 -0.780125 -1.091671 24 6 0 3.944760 -0.575509 0.504434 25 6 0 -2.785593 3.642712 -0.415869 26 6 0 5.143245 -0.716574 1.213970 27 6 0 3.977278 -0.024041 -0.781750 28 6 0 6.345948 -0.307079 0.661172 29 6 0 5.175265 0.386864 -1.344806 30 6 0 6.365649 0.248574 -0.623069 31 6 0 7.609880 0.672933 -1.200414 32 1 0 -1.538164 -2.008867 1.046699 33 1 0 -0.293311 1.071701 1.084139 34 1 0 -1.708882 0.423959 1.946047 35 1 0 -0.148187 -2.172046 -1.673110 36 1 0 -1.807143 -2.710101 -1.334743 37 1 0 -0.434966 -3.531398 -0.568725 38 1 0 -0.996057 1.174851 -1.371521 39 1 0 -2.754125 -0.000361 -2.537217 40 1 0 -5.985245 -1.232246 1.001557 41 1 0 -5.166311 -0.301488 -3.111715 42 1 0 -3.592581 2.113089 2.214396 43 1 0 3.089864 -1.315445 3.222843 44 1 0 -2.856101 4.391345 -1.191439 45 1 0 5.145781 -1.161778 2.202951 46 1 0 3.049075 0.078211 -1.331561 47 1 0 7.270725 -0.420747 1.215298 48 1 0 5.193845 0.815791 -2.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066098 3.480175 6.087667 2.960155 0.000000 6 N 2.560481 5.323560 8.701115 3.096113 4.795680 7 N 5.960091 4.620119 6.403910 2.831144 1.352985 8 N 7.148103 4.672407 5.975264 4.776757 2.188824 9 N 9.352004 12.795379 15.734849 9.471113 11.019204 10 C 3.850969 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390863 3.829409 12 C 3.657719 2.930790 6.372650 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418724 2.855214 14 C 3.924689 4.151212 6.406012 2.812124 5.018028 15 C 1.746906 4.154137 7.832253 3.017838 4.304758 16 C 5.227047 1.353844 3.587265 3.733066 3.357147 17 C 6.243277 3.614462 3.609800 2.744717 3.627640 18 C 2.535911 6.239159 9.955442 4.363785 5.636129 19 C 6.532831 2.334024 2.342933 4.863089 4.387375 20 C 7.389343 4.108552 2.353286 4.132158 4.599850 21 C 5.930203 3.536662 5.813589 4.191254 1.341758 22 C 1.716892 5.996605 10.135644 5.113755 5.850004 23 C 7.487792 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610678 11.107179 5.144338 6.580228 25 C 7.092847 5.155323 6.302023 4.038599 2.088036 26 C 4.711249 8.713759 12.414758 6.525734 7.759233 27 C 4.967387 8.004201 11.026747 4.823879 6.579841 28 C 6.084897 9.978954 13.511346 7.437223 8.760343 29 C 6.286410 9.363311 12.242403 5.992589 7.731094 30 C 6.763059 10.272284 13.434862 7.210090 8.749309 31 C 8.194838 11.664072 14.694799 8.436888 9.985364 32 H 2.779298 2.382557 6.067148 3.302696 4.078059 33 H 3.339766 3.899621 7.421166 2.561740 2.075120 34 H 3.325779 2.308598 6.396128 3.350247 2.059509 35 H 4.385406 4.993793 6.960764 2.518774 5.193365 36 H 4.793115 3.972432 5.478821 3.098257 5.152576 37 H 3.834865 4.670273 7.097212 3.840664 5.928394 38 H 5.210803 4.581360 6.362344 0.972311 2.492476 39 H 6.448015 4.490700 4.494592 2.324038 3.867796 40 H 6.939639 2.571278 2.606877 5.834843 5.072021 41 H 8.342152 5.191410 2.595903 4.751922 5.411322 42 H 5.804318 3.104397 5.821564 4.844605 2.128884 43 H 2.454334 6.803628 11.093149 6.153117 6.663976 44 H 8.041768 6.158724 6.757010 4.640948 3.128744 45 H 4.446546 8.707425 12.660964 7.039571 8.054214 46 H 4.890840 7.367167 10.095598 3.866959 5.864800 47 H 6.788565 10.847604 14.509562 8.485267 9.696809 48 H 7.106883 9.825595 12.351832 6.130616 7.992945 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967011 2.255920 0.000000 9 N 7.609353 10.661748 12.728491 0.000000 10 C 3.196932 2.982343 4.422277 10.314620 0.000000 11 C 2.488813 4.473507 5.861846 10.037637 1.558840 12 C 3.531734 2.428256 3.602863 10.315882 1.548867 13 C 4.647681 3.362950 4.198836 11.763898 1.535951 14 C 3.030245 5.405441 6.924481 10.114482 2.552522 15 C 1.295840 4.929037 6.479997 8.866221 2.545058 16 C 5.505696 4.193476 4.365698 12.868798 2.575219 17 C 5.470966 3.662067 4.526252 12.153634 2.547002 18 C 1.378657 6.015537 7.783884 6.865633 4.403990 19 C 6.838586 5.090716 4.838886 14.168419 3.864707 20 C 6.810389 4.650272 4.984040 13.510874 3.841248 21 C 6.032746 2.199831 1.321740 12.260784 3.532129 22 C 2.313047 6.492851 7.965926 7.770598 4.786519 23 C 7.377650 5.257628 5.110419 14.436954 4.329314 24 C 2.455896 6.719587 8.645145 5.390219 5.504292 25 C 6.432639 1.322165 1.354816 11.766043 4.084399 26 C 3.735004 7.950739 9.791302 4.831918 6.808015 27 C 2.834486 6.439229 8.540992 4.834573 5.528389 28 C 4.871454 8.791646 10.712900 3.509025 7.897656 29 C 4.217424 7.446982 9.579274 3.511681 6.820499 30 C 5.066254 8.568606 10.617717 2.595391 7.904928 31 C 6.467857 9.696431 11.761385 1.159592 9.225361 32 H 3.327041 4.964207 5.975468 10.936029 2.141888 33 H 2.939777 2.716225 4.201011 9.323374 2.162234 34 H 3.962238 3.304016 3.918041 10.953563 2.197181 35 H 2.797706 5.326786 7.104450 9.325284 2.824357 36 H 4.063485 5.509551 6.830664 11.073335 2.769543 37 H 3.273768 6.411329 7.882638 10.187608 3.500153 38 H 3.758193 2.000488 4.091739 9.617085 1.934365 39 H 5.238239 3.568283 4.854977 11.447925 2.707789 40 H 7.574961 5.907527 5.355613 15.011365 4.726909 41 H 7.550668 5.241575 5.596602 13.919701 4.710247 42 H 6.354515 3.227528 2.150735 12.856412 3.920767 43 H 3.355149 7.339152 8.710669 7.736960 5.802735 44 H 7.158021 2.101002 2.148895 11.966998 4.924218 45 H 4.091401 8.409938 10.102342 5.634197 7.118841 46 H 2.460319 5.628490 7.797424 5.654458 4.721709 47 H 5.835829 9.771927 11.632993 3.488634 8.887502 48 H 4.849661 7.531534 9.719647 3.493039 7.131863 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891781 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860582 4.490289 17 C 3.557351 3.645101 1.394742 3.617761 4.905882 18 C 3.671235 4.389542 5.883456 4.290829 2.217207 19 C 4.450871 4.387571 2.448597 4.881502 5.828532 20 C 4.735345 4.804601 2.437983 4.682947 6.160974 21 C 4.826769 2.529446 3.452169 6.031653 5.404313 22 C 3.915531 4.533654 6.174230 4.771496 2.436466 23 C 5.073162 5.078431 2.793470 5.202534 6.524793 24 C 4.936654 5.495334 7.011517 5.345915 3.583926 25 C 5.612031 3.472841 4.080527 6.529461 6.168724 26 C 6.158890 6.674332 8.317532 6.586537 4.723118 27 C 5.213677 5.677218 6.993856 5.423890 4.118818 28 C 7.350131 7.783946 9.412284 7.668346 5.971496 29 C 6.574616 6.944639 8.260502 6.690995 5.503749 30 C 7.530688 7.903289 9.389231 7.715745 6.299608 31 C 8.911127 9.225623 10.690021 9.029039 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175110 2.618515 34 H 2.742824 1.089183 2.866754 4.223812 3.053054 35 H 2.164460 4.178694 3.549733 1.090386 2.748401 36 H 2.171207 4.246976 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750351 39 H 3.737025 3.885828 2.128282 3.605532 4.927423 40 H 5.167451 5.066105 3.424095 5.669139 6.472905 41 H 5.614124 5.714870 3.422368 5.378883 7.016230 42 H 4.981458 2.865658 3.744807 6.269330 5.554752 43 H 4.951057 5.404351 7.173267 5.815713 3.496371 44 H 6.468621 4.455866 4.879411 7.253566 7.021091 45 H 6.341194 6.895841 8.601051 6.865335 4.848985 46 H 4.563317 5.029616 6.129372 4.699318 3.712502 47 H 8.288470 8.711187 10.405289 8.628019 6.867633 48 H 7.039491 7.344188 8.494951 7.041083 6.135958 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790905 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490666 4.159601 6.817230 4.214674 4.792338 22 C 6.646170 7.273231 1.367401 8.000518 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890284 7.761991 1.475671 9.244411 9.134918 25 C 4.665163 4.190952 7.298587 5.279303 4.852615 26 C 9.114744 9.126651 2.510810 10.480577 10.494042 27 C 8.058035 7.516597 2.481969 9.365531 8.895330 28 C 10.301119 10.112691 3.780917 11.659919 11.493283 29 C 9.374984 8.680464 3.761655 10.664449 10.047841 30 C 10.420043 9.915780 4.270279 11.745839 11.293783 31 C 11.766780 11.134315 5.706052 13.077643 12.501998 32 H 2.754565 3.834606 4.311215 3.979142 4.803567 33 H 4.136553 4.474144 3.595230 5.461187 5.726722 34 H 2.925502 4.168559 4.665053 4.208029 5.167778 35 H 4.584844 3.832163 4.099932 5.608355 4.993947 36 H 3.407924 2.989433 5.353590 4.192822 3.844904 37 H 4.580510 4.618210 4.323654 5.546475 5.574691 38 H 4.000049 2.889828 4.899359 5.051131 4.203157 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387750 4.640376 7.064563 4.038720 5.153858 43 H 7.562233 8.310132 2.211255 8.906095 9.565533 44 H 5.550388 4.731343 8.028793 6.047009 5.284414 45 H 9.255545 9.529867 2.741095 10.621652 10.869814 46 H 7.277470 6.543043 2.667870 8.542947 7.913559 47 H 11.242541 11.149003 4.656681 12.608938 12.527320 48 H 9.698958 8.749935 4.629152 10.934664 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793830 8.835349 0.000000 24 C 7.815558 2.539694 9.776177 0.000000 25 C 2.088440 7.703351 5.338607 7.996124 0.000000 26 C 8.937177 3.036216 11.083961 1.399895 9.193814 27 C 7.882890 3.763267 9.709796 1.399801 7.701648 28 C 9.963324 4.416397 12.180093 2.421224 10.007293 29 C 9.026237 4.946943 10.938712 2.420742 8.650939 30 C 10.005114 5.212044 12.116567 2.794831 9.762599 31 C 11.234797 6.624040 13.387487 4.230629 10.839786 32 H 4.831023 4.224208 4.836039 5.693068 5.969550 33 H 3.243693 3.828588 6.113498 4.583733 3.882215 34 H 2.647356 4.487343 5.156664 5.919532 4.135012 35 H 6.336099 4.873695 5.751239 4.903350 6.507532 36 H 6.022375 5.793518 4.350084 6.404954 6.493068 37 H 6.910317 4.663014 5.961818 5.391748 7.550938 38 H 3.710500 5.645979 5.099922 5.567283 3.194690 39 H 4.616705 7.252117 3.371122 7.379532 4.215813 40 H 4.696464 8.505549 2.160668 9.964107 6.001007 41 H 5.604498 9.412639 2.142998 9.806285 5.337800 42 H 1.080399 6.909027 4.871741 8.183156 3.147900 43 H 7.603210 1.079780 9.804562 2.944164 8.505560 44 H 3.132249 8.544227 5.901767 8.590537 1.080246 45 H 9.154366 2.749594 11.339725 2.161278 9.635768 46 H 7.196525 4.020893 8.792433 2.144873 6.898370 47 H 10.862913 5.081893 13.177290 3.404603 10.968224 48 H 9.294942 5.885236 11.078803 3.404178 8.681379 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807293 6.140266 8.074896 7.518575 8.387755 33 H 5.724589 4.787497 6.794093 6.022798 6.923427 34 H 6.984869 6.322500 8.189360 7.630372 8.475209 35 H 6.201039 4.735812 7.148480 5.915653 7.027947 36 H 7.666680 6.401582 8.731042 7.638411 8.720938 37 H 6.497513 5.640464 7.608526 6.886928 7.780713 38 H 6.924831 5.149683 7.760992 6.221483 7.457404 39 H 8.772276 6.956581 9.650653 8.027890 9.321814 40 H 11.142456 10.192733 12.370534 11.518851 12.544991 41 H 11.187975 9.439859 12.114736 10.513991 11.810251 42 H 9.237018 8.417066 10.346211 9.618883 10.521120 43 H 2.934381 4.300232 4.263924 5.301903 5.288475 44 H 9.791137 8.146076 10.496907 8.975647 10.125525 45 H 1.084572 3.401217 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236421 3.322794 0.000000 34 H 9.838777 2.599349 1.779409 0.000000 35 H 8.276772 3.058763 4.259739 4.719461 0.000000 36 H 10.007162 2.497068 4.737584 4.538235 1.776550 37 H 9.099174 2.478859 4.892907 4.857138 1.774753 38 H 8.622259 4.034567 2.556317 3.475372 3.465770 39 H 10.471531 4.284520 4.507676 4.623011 3.500544 40 H 13.903446 4.514610 6.141099 4.682131 6.489092 41 H 12.955062 5.776764 6.575482 6.169363 5.545281 42 H 11.799581 4.751281 3.639664 2.544306 6.733420 43 H 6.629434 5.160918 4.660300 5.261530 5.932040 44 H 11.106909 6.907165 4.771392 5.186528 7.116383 45 H 4.584849 6.835905 5.985306 7.040381 6.638568 46 H 4.601286 5.572682 4.241954 5.787954 3.924640 47 H 2.673354 8.952490 7.710982 9.048805 8.151699 48 H 2.675252 8.048005 6.473109 8.134736 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112140 4.660653 2.414700 0.000000 40 H 5.009880 6.209467 6.026410 4.947787 0.000000 41 H 4.499229 6.267754 4.753827 2.497872 4.296041 42 H 6.248788 7.041060 4.525597 5.267590 4.288016 43 H 6.833545 5.631239 6.633589 8.310231 9.343373 44 H 7.179929 8.307798 3.719949 4.594409 6.798937 45 H 7.953347 6.666485 7.480565 9.285828 11.195894 46 H 5.599781 5.074420 4.191337 5.927640 9.422296 47 H 9.703171 8.499209 8.807795 10.712409 13.282505 48 H 7.902967 7.329395 6.275535 7.992190 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055929 0.000000 43 H 10.455580 7.578053 0.000000 44 H 5.572002 4.163240 9.349216 0.000000 45 H 11.632928 9.331873 2.300128 10.314512 0.000000 46 H 8.414611 7.799111 4.763039 7.313950 4.292612 47 H 13.168794 11.199551 4.723381 11.467398 2.457636 48 H 10.448743 9.981458 6.318025 8.882910 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832968 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522087018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100344579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2554 212. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000130 -0.000001702 -0.000001059 2 9 0.000000100 -0.000001233 -0.000000410 3 9 -0.000000055 0.000000880 -0.000000299 4 8 -0.000000125 0.000000829 0.000000218 5 7 -0.000000031 -0.000000464 0.000001528 6 7 -0.000000088 -0.000000172 -0.000000739 7 7 0.000000034 0.000000268 0.000001988 8 7 0.000000024 -0.000000420 0.000002635 9 7 -0.000000019 0.000001132 0.000000367 10 6 0.000000041 0.000000095 -0.000000055 11 6 0.000000044 -0.000000255 -0.000000921 12 6 0.000000025 -0.000000666 0.000000653 13 6 -0.000000007 0.000000264 -0.000000028 14 6 -0.000000032 0.000000592 -0.000001591 15 6 0.000000054 -0.000000599 -0.000000980 16 6 0.000000062 -0.000000334 -0.000000374 17 6 -0.000000100 0.000001163 -0.000000003 18 6 0.000000087 -0.000000658 -0.000000646 19 6 -0.000000025 -0.000000201 -0.000000373 20 6 -0.000000044 0.000001391 -0.000000045 21 6 -0.000000000 -0.000000928 0.000001816 22 6 0.000000091 -0.000001688 -0.000000898 23 6 -0.000000048 0.000000691 -0.000000176 24 6 0.000000011 -0.000000331 -0.000000466 25 6 -0.000000029 0.000000254 0.000002594 26 6 0.000000083 -0.000000799 -0.000000588 27 6 -0.000000002 0.000000503 -0.000000151 28 6 0.000000062 -0.000000374 -0.000000503 29 6 0.000000066 0.000000884 0.000000122 30 6 0.000000040 0.000000435 -0.000000038 31 6 -0.000000277 0.000000720 0.000000301 32 1 0.000000028 -0.000000704 -0.000001204 33 1 0.000000042 -0.000000739 0.000000798 34 1 0.000000077 -0.000001330 0.000000435 35 1 -0.000000068 0.000001095 -0.000001380 36 1 -0.000000047 0.000000870 -0.000001670 37 1 -0.000000015 0.000000365 -0.000002270 38 1 -0.000000027 0.000000898 0.000000892 39 1 -0.000000094 0.000001692 0.000000185 40 1 0.000000051 -0.000000711 -0.000000509 41 1 -0.000000125 0.000002052 0.000000082 42 1 0.000000093 -0.000001522 0.000001600 43 1 0.000000134 -0.000002183 -0.000000935 44 1 -0.000000047 0.000000780 0.000003115 45 1 0.000000089 -0.000001430 -0.000000908 46 1 -0.000000066 0.000000857 -0.000000023 47 1 0.000000012 -0.000000783 -0.000000497 48 1 -0.000000108 0.000001513 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 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= -2.14D-11 DEPred=-1.89D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.45640278D-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= 2.30446604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00001 0.00001 3.12239 D5 -2.82995 0.00000 0.00000 0.00001 0.00001 -2.82994 D6 -0.74461 -0.00000 0.00000 0.00001 0.00001 -0.74459 D7 1.37091 0.00000 0.00000 0.00001 0.00001 1.37092 D8 3.03570 0.00000 0.00000 0.00001 0.00001 3.03571 D9 0.01153 0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00001 -0.00001 -1.03268 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D47 1.20947 -0.00000 0.00000 -0.00001 -0.00001 1.20946 D48 -3.05924 -0.00000 0.00000 -0.00001 -0.00001 -3.05925 D49 0.07891 -0.00000 0.00000 -0.00001 -0.00001 0.07890 D50 1.16215 -0.00000 0.00000 -0.00001 -0.00001 1.16214 D51 -1.98289 -0.00000 0.00000 -0.00001 -0.00001 -1.98290 D52 -0.95619 0.00000 0.00000 -0.00001 -0.00001 -0.95620 D53 2.18195 0.00000 0.00000 -0.00001 -0.00001 2.18195 D54 1.11775 -0.00000 0.00000 -0.00000 -0.00000 1.11774 D55 -0.98362 -0.00000 0.00000 -0.00000 -0.00000 -0.98363 D56 -3.07345 -0.00000 0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 0.00000 0.00000 -0.00000 -0.00000 1.02376 D60 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 -0.00000 0.00000 -0.00000 -0.00000 -1.03115 D63 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92869 D64 -1.21802 -0.00000 0.00000 -0.00000 -0.00000 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-3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12284 -0.00000 0.00000 -0.00001 -0.00001 -3.12285 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93286 -0.00000 0.00000 -0.00005 -0.00005 -2.93291 D90 0.21057 -0.00000 0.00000 -0.00005 -0.00005 0.21051 D91 0.22432 -0.00000 0.00000 -0.00006 -0.00006 0.22426 D92 -2.91544 -0.00000 0.00000 -0.00006 -0.00006 -2.91551 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00001 -0.00001 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.752658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717565 2.594874 2 9 0 -3.548890 -0.960082 1.777138 3 9 0 -6.994207 -0.946796 -1.385156 4 8 0 -0.814730 0.224347 -1.276489 5 7 0 -2.100918 2.015152 0.698669 6 7 0 1.550647 -1.061455 0.252434 7 7 0 -1.835322 2.723443 -0.423094 8 7 0 -3.641139 3.568932 0.632059 9 7 0 8.615221 1.015963 -1.665470 10 6 0 -1.510281 -0.227857 -0.142799 11 6 0 -0.881162 -1.590421 0.278644 12 6 0 -1.349948 0.812081 0.993780 13 6 0 -2.997592 -0.431977 -0.467432 14 6 0 -0.814166 -2.562906 -0.903285 15 6 0 0.484000 -1.421551 0.894146 16 6 0 -3.942759 -0.784165 0.493855 17 6 0 -3.470347 -0.264269 -1.768848 18 6 0 2.651114 -0.991309 1.079929 19 6 0 -5.287145 -0.962687 0.219533 20 6 0 -4.810672 -0.433996 -2.097310 21 6 0 -3.184599 2.525703 1.303059 22 6 0 2.406359 -1.310017 2.386950 23 6 0 -5.698070 -0.780126 -1.091683 24 6 0 3.944760 -0.575508 0.504432 25 6 0 -2.785579 3.642726 -0.415844 26 6 0 5.143239 -0.716515 1.213990 27 6 0 3.977285 -0.024099 -0.781777 28 6 0 6.345942 -0.307025 0.661187 29 6 0 5.175271 0.386801 -1.344838 30 6 0 6.365648 0.248566 -0.623080 31 6 0 7.609879 0.672919 -1.200430 32 1 0 -1.538164 -2.008869 1.046697 33 1 0 -0.293322 1.071695 1.084162 34 1 0 -1.708900 0.423948 1.946054 35 1 0 -0.148190 -2.172034 -1.673115 36 1 0 -1.807143 -2.710096 -1.334746 37 1 0 -0.434962 -3.531391 -0.568734 38 1 0 -0.996048 1.174865 -1.371500 39 1 0 -2.754123 -0.000328 -2.537211 40 1 0 -5.985245 -1.232279 1.001538 41 1 0 -5.166305 -0.301458 -3.111719 42 1 0 -3.592603 2.113077 2.214396 43 1 0 3.089865 -1.315462 3.222841 44 1 0 -2.856075 4.391368 -1.191405 45 1 0 5.145772 -1.161667 2.202994 46 1 0 3.049086 0.078111 -1.331604 47 1 0 7.270713 -0.420649 1.215331 48 1 0 5.193855 0.815680 -2.340350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742510 4.676589 0.000000 4 O 4.605616 4.266514 6.290415 0.000000 5 N 5.066097 3.480192 6.087671 2.960154 0.000000 6 N 2.560480 5.323559 8.701114 3.096110 4.795682 7 N 5.960083 4.620140 6.403929 2.831144 1.352985 8 N 7.148105 4.672439 5.975284 4.776756 2.188824 9 N 9.352006 12.795386 15.734842 9.471110 11.019218 10 C 3.850969 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124033 6.368030 2.390864 3.829410 12 C 3.657718 2.930795 6.372648 2.405413 1.448595 13 C 5.008645 2.370848 4.132818 2.418723 2.855216 14 C 3.924690 4.151196 6.406007 2.812127 5.018028 15 C 1.746907 4.154135 7.832253 3.017836 4.304758 16 C 5.227050 1.353844 3.587265 3.733065 3.357157 17 C 6.243281 3.614462 3.609800 2.744715 3.627635 18 C 2.535912 6.239161 9.955443 4.363783 5.636131 19 C 6.532835 2.334025 2.342934 4.863088 4.387384 20 C 7.389347 4.108552 2.353286 4.132156 4.599847 21 C 5.930209 3.536687 5.813593 4.191252 1.341758 22 C 1.716892 5.996609 10.135648 5.113753 5.850007 23 C 7.487797 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610681 11.107178 5.144336 6.580233 25 C 7.092842 5.155351 6.302049 4.038598 2.088036 26 C 4.711249 8.713758 12.414757 6.525726 7.759212 27 C 4.967390 8.004213 11.026744 4.823885 6.579879 28 C 6.084898 9.978954 13.511343 7.437215 8.760328 29 C 6.286413 9.363323 12.242398 5.992594 7.731130 30 C 6.763061 10.272291 13.434857 7.210088 8.749319 31 C 8.194841 11.664079 14.694792 8.436885 9.985376 32 H 2.779298 2.382545 6.067151 3.302696 4.078059 33 H 3.339757 3.899623 7.421166 2.561746 2.075119 34 H 3.325787 2.308600 6.396121 3.350248 2.059509 35 H 4.385408 4.993780 6.960754 2.518776 5.193365 36 H 4.793114 3.972412 5.478814 3.098263 5.152577 37 H 3.834866 4.670257 7.097209 3.840665 5.928395 38 H 5.210794 4.581367 6.362353 0.972311 2.492472 39 H 6.448019 4.490700 4.494591 2.324036 3.867785 40 H 6.939642 2.571277 2.606878 5.834842 5.072034 41 H 8.342157 5.191410 2.595902 4.751921 5.411316 42 H 5.804330 3.104418 5.821556 4.844601 2.128883 43 H 2.454332 6.803633 11.093154 6.153116 6.663982 44 H 8.041761 6.158754 6.757046 4.640947 3.128744 45 H 4.446547 8.707419 12.660967 7.039561 8.054172 46 H 4.890844 7.367185 10.095596 3.866976 5.864868 47 H 6.788565 10.847600 14.509559 8.485256 9.696779 48 H 7.106887 9.825611 12.351825 6.130625 7.993002 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967011 2.255920 0.000000 9 N 7.609351 10.661746 12.728497 0.000000 10 C 3.196932 2.982346 4.422281 10.314621 0.000000 11 C 2.488813 4.473508 5.861851 10.037634 1.558840 12 C 3.531739 2.428255 3.602864 10.315898 1.548867 13 C 4.647680 3.362962 4.198846 11.763896 1.535951 14 C 3.030245 5.405444 6.924485 10.114473 2.552522 15 C 1.295839 4.929032 6.479999 8.866220 2.545057 16 C 5.505695 4.193495 4.365723 12.868799 2.575219 17 C 5.470966 3.662073 4.526251 12.153626 2.547002 18 C 1.378657 6.015528 7.783883 6.865634 4.403991 19 C 6.838585 5.090737 4.838913 14.168418 3.864707 20 C 6.810388 4.650282 4.984044 13.510865 3.841248 21 C 6.032750 2.199831 1.321740 12.260801 3.532130 22 C 2.313046 6.492843 7.965929 7.770602 4.786519 23 C 7.377649 5.257645 5.110437 14.436948 4.329314 24 C 2.455896 6.719578 8.645145 5.390219 5.504293 25 C 6.432633 1.322165 1.354817 11.766039 4.084403 26 C 3.735009 7.950703 9.791271 4.831918 6.808010 27 C 2.834479 6.439258 8.541030 4.834573 5.528399 28 C 4.871457 8.791614 10.712874 3.509025 7.897652 29 C 4.217419 7.447008 9.579310 3.511681 6.820507 30 C 5.066253 8.568602 10.617721 2.595390 7.904930 31 C 6.467856 9.696428 11.761391 1.159592 9.225362 32 H 3.327041 4.964209 5.975475 10.936027 2.141888 33 H 2.939783 2.716222 4.201008 9.323396 2.162235 34 H 3.962249 3.304016 3.918042 10.953587 2.197181 35 H 2.797708 5.326788 7.104451 9.325275 2.824356 36 H 4.063485 5.509560 6.830671 11.073327 2.769544 37 H 3.273766 6.411332 7.882644 10.187594 3.500153 38 H 3.758184 2.000487 4.091737 9.617077 1.934366 39 H 5.238240 3.568279 4.854966 11.447915 2.707789 40 H 7.574959 5.907551 5.355648 15.011366 4.726909 41 H 7.550667 5.241582 5.596600 13.919688 4.710246 42 H 6.354523 3.227528 2.150735 12.856437 3.920766 43 H 3.355150 7.339146 8.710676 7.736969 5.802737 44 H 7.158013 2.101002 2.148895 11.966984 4.924223 45 H 4.091412 8.409881 10.102288 5.634196 7.118833 46 H 2.460307 5.628554 7.797495 5.654457 4.721727 47 H 5.835834 9.771880 11.632948 3.488634 8.887494 48 H 4.849653 7.531585 9.719709 3.493039 7.131875 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908511 3.081911 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173285 3.085546 1.393359 3.860572 4.490288 17 C 3.557355 3.645097 1.394742 3.617766 4.905884 18 C 3.671235 4.389548 5.883457 4.290830 2.217207 19 C 4.450869 4.387572 2.448597 4.881492 5.828531 20 C 4.735348 4.804597 2.437983 4.682949 6.160976 21 C 4.826771 2.529446 3.452171 6.031654 5.404318 22 C 3.915530 4.533659 6.174232 4.771495 2.436466 23 C 5.073162 5.078430 2.793471 5.202530 6.524794 24 C 4.936654 5.495343 7.011517 5.345914 3.583926 25 C 5.612035 3.472841 4.080541 6.529466 6.168721 26 C 6.158896 6.674322 8.317528 6.586554 4.723122 27 C 5.213671 5.677254 6.993861 5.423864 4.118814 28 C 7.350134 7.783941 9.412280 7.668358 5.971499 29 C 6.574609 6.944673 8.260505 6.690971 5.503745 30 C 7.530687 7.903304 9.389230 7.715739 6.299608 31 C 8.911125 9.225639 10.690020 9.029030 7.717007 32 H 1.093918 2.827718 2.628519 2.152571 2.111246 33 H 2.842759 1.091800 3.461438 4.175111 2.618514 34 H 2.742824 1.089183 2.866749 4.223811 3.053062 35 H 2.164460 4.178696 3.549728 1.090386 2.748403 36 H 2.171207 4.246975 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726891 38 H 3.222263 2.418968 2.721297 3.771371 3.750343 39 H 3.737033 3.885822 2.128282 3.605544 4.927426 40 H 5.167446 5.066107 3.424094 5.669125 6.472904 41 H 5.614128 5.714865 3.422368 5.378889 7.016232 42 H 4.981460 2.865658 3.744802 6.269328 5.554759 43 H 4.951056 5.404358 7.173270 5.815711 3.496371 44 H 6.468625 4.455866 4.879428 7.253573 7.021086 45 H 6.341206 6.895814 8.601047 6.865370 4.848994 46 H 4.563305 5.029675 6.129381 4.699271 3.712495 47 H 8.288475 8.711171 10.405283 8.628040 6.867637 48 H 7.039480 7.344235 8.494956 7.041045 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623107 6.790906 0.000000 19 C 1.383654 2.782481 7.984802 0.000000 20 C 2.755000 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159592 6.817237 4.214688 4.792331 22 C 6.646174 7.273233 1.367401 8.000521 8.541752 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890285 7.761989 1.475671 9.244412 9.134915 25 C 4.665188 4.190958 7.298578 5.279333 4.852627 26 C 9.114742 9.126648 2.510811 10.480576 10.494040 27 C 8.058041 7.516595 2.481969 9.365534 8.895326 28 C 10.301117 10.112686 3.780918 11.659917 11.493279 29 C 9.374989 8.680460 3.761655 10.664452 10.047835 30 C 10.420045 9.915774 4.270280 11.745839 11.293776 31 C 11.766781 11.134308 5.706053 13.077642 12.501989 32 H 2.754562 3.834613 4.311216 3.979141 4.803573 33 H 4.136553 4.474143 3.595234 5.461187 5.726720 34 H 2.925499 4.168552 4.665067 4.208024 5.167770 35 H 4.584833 3.832162 4.099935 5.608342 4.993942 36 H 3.407909 2.989442 5.353591 4.192808 3.844909 37 H 4.580501 4.618217 4.323653 5.546467 5.574696 38 H 4.000057 2.889834 4.899348 5.051141 4.203164 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.837999 2.163553 8.897070 3.398392 1.083083 42 H 3.387756 4.640362 7.064576 4.038723 5.153842 43 H 7.562238 8.310135 2.211255 8.906100 9.565536 44 H 5.550417 4.731355 8.028779 6.047045 5.284435 45 H 9.255542 9.529866 2.741097 10.621651 10.869816 46 H 7.277480 6.543043 2.667870 8.542953 7.913556 47 H 11.242536 11.148997 4.656681 12.608934 12.527315 48 H 9.698966 8.749931 4.629152 10.934668 10.085203 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 4.793833 8.835352 0.000000 24 C 7.815566 2.539696 9.776176 0.000000 25 C 2.088440 7.703346 5.338631 7.996115 0.000000 26 C 8.937158 3.036214 11.083960 1.399895 9.193775 27 C 7.882932 3.763273 9.709795 1.399801 7.701678 28 C 9.963311 4.416397 12.180090 2.421225 10.007257 29 C 9.026278 4.946949 10.938709 2.420743 8.650966 30 C 10.005129 5.212047 12.116563 2.794832 9.762594 31 C 11.234813 6.624044 13.387482 4.230629 10.839782 32 H 4.831027 4.224207 4.836042 5.693068 5.969556 33 H 3.243692 3.828588 6.113498 4.583743 3.882211 34 H 2.647358 4.487358 5.156658 5.919549 4.135012 35 H 6.336098 4.873697 5.751230 4.903350 6.507533 36 H 6.022375 5.793517 4.350078 6.404954 6.493078 37 H 6.910319 4.663012 5.961816 5.391743 7.550942 38 H 3.710497 5.645969 5.099931 5.567272 3.194689 39 H 4.616690 7.252118 3.371122 7.379529 4.215808 40 H 4.696483 8.505552 2.160668 9.964108 6.001041 41 H 5.604486 9.412640 2.142998 9.806282 5.337807 42 H 1.080399 6.909044 4.871733 8.183172 3.147900 43 H 7.603224 1.079780 9.804566 2.944168 8.505556 44 H 3.132249 8.544216 5.901799 8.590522 1.080246 45 H 9.154325 2.749588 11.339726 2.161278 9.635706 46 H 7.196596 4.020901 8.792433 2.144873 6.898436 47 H 10.862884 5.081890 13.177286 3.404603 10.968170 48 H 9.295004 5.885244 11.078799 3.404178 8.681433 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518569 8.387754 33 H 5.724574 4.787544 6.794085 6.022843 6.923446 34 H 6.984868 6.322540 8.189364 7.630411 8.475231 35 H 6.201059 4.735784 7.148494 5.915627 7.027942 36 H 7.666696 6.401559 8.731053 7.638389 8.720933 37 H 6.497535 5.640426 7.608541 6.886892 7.780702 38 H 6.924805 5.149692 7.760968 6.221490 7.457395 39 H 8.772272 6.956577 9.650647 8.027883 9.321806 40 H 11.142455 10.192738 12.370533 11.518855 12.544993 41 H 11.187973 9.439852 12.114730 10.513980 11.810242 42 H 9.237009 8.417112 10.346208 9.618929 10.521142 43 H 2.934376 4.300244 4.263925 5.301916 5.288483 44 H 9.791088 8.146100 10.496861 8.975668 10.125511 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084125 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236441 3.322787 0.000000 34 H 9.838800 2.599345 1.779409 0.000000 35 H 8.276763 3.058763 4.259745 4.719462 0.000000 36 H 10.007154 2.497067 4.737586 4.538230 1.776550 37 H 9.099161 2.478860 4.892907 4.857138 1.774752 38 H 8.622250 4.034567 2.556315 3.475371 3.465771 39 H 10.471522 4.284530 4.507674 4.623004 3.500551 40 H 13.903446 4.514605 6.141100 4.682127 6.489077 41 H 12.955050 5.776772 6.575480 6.169354 5.545280 42 H 11.799605 4.751283 3.639665 2.544307 6.733417 43 H 6.629443 5.160917 4.660302 5.261547 5.932040 44 H 11.106895 6.907172 4.771387 5.186529 7.116385 45 H 4.584848 6.835917 5.985268 7.040364 6.638606 46 H 4.601286 5.572672 4.242031 5.788012 3.924584 47 H 2.673355 8.952496 7.710961 9.048799 8.151723 48 H 2.675251 8.047996 6.473171 8.134786 6.157035 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968898 4.807089 0.000000 39 H 3.112159 4.660667 2.414702 0.000000 40 H 5.009861 6.209454 6.026419 4.947787 0.000000 41 H 4.499238 6.267763 4.753834 2.497872 4.296042 42 H 6.248782 7.041061 4.525593 5.267572 4.288026 43 H 6.833542 5.631234 6.633580 8.310233 9.343378 44 H 7.179944 8.307805 3.719949 4.594408 6.798978 45 H 7.953381 6.666533 7.480531 9.285827 11.195893 46 H 5.599739 5.074354 4.191369 5.927637 9.422304 47 H 9.703192 8.499237 8.807764 10.712403 13.282502 48 H 7.902930 7.329340 6.275555 7.992182 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055909 0.000000 43 H 10.455583 7.578074 0.000000 44 H 5.572018 4.163240 9.349207 0.000000 45 H 11.632931 9.331842 2.300108 10.314441 0.000000 46 H 8.414603 7.799182 4.763054 7.314012 4.292613 47 H 13.168789 11.199532 4.723376 11.467332 2.457633 48 H 10.448728 9.981523 6.318041 8.882960 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7514596512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7092854572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000077 -0.000001941 -0.000001348 2 9 -0.000000012 -0.000001180 -0.000000493 3 9 -0.000000013 0.000000898 -0.000000229 4 8 0.000000164 0.000000813 0.000000302 5 7 0.000000041 -0.000000530 0.000001540 6 7 0.000000244 -0.000000073 -0.000000659 7 7 -0.000000088 0.000000239 0.000001741 8 7 -0.000000018 -0.000000760 0.000002388 9 7 -0.000000101 0.000001073 0.000000379 10 6 -0.000000112 -0.000000028 0.000000029 11 6 -0.000000084 -0.000000037 -0.000001026 12 6 0.000000049 -0.000000649 0.000000661 13 6 -0.000000031 0.000000345 -0.000000390 14 6 -0.000000001 0.000000504 -0.000001693 15 6 -0.000000017 -0.000000637 -0.000000589 16 6 -0.000000131 -0.000000449 -0.000000029 17 6 -0.000000008 0.000001146 0.000000106 18 6 -0.000000081 -0.000001013 -0.000000904 19 6 0.000000186 -0.000000143 -0.000000252 20 6 -0.000000196 0.000001335 0.000000033 21 6 0.000000148 -0.000000806 0.000002112 22 6 0.000000146 -0.000001335 -0.000000783 23 6 -0.000000072 0.000000731 -0.000000459 24 6 0.000000082 -0.000000373 -0.000000487 25 6 0.000000040 0.000000507 0.000002778 26 6 0.000000094 -0.000000798 -0.000000623 27 6 -0.000000086 0.000000571 -0.000000146 28 6 -0.000000068 -0.000000538 -0.000000211 29 6 -0.000000177 0.000000865 0.000000155 30 6 -0.000000020 0.000000419 -0.000000168 31 6 0.000000092 0.000000933 0.000000223 32 1 0.000000108 -0.000000732 -0.000001237 33 1 0.000000053 -0.000000730 0.000000788 34 1 0.000000072 -0.000001303 0.000000403 35 1 -0.000000052 0.000001124 -0.000001360 36 1 -0.000000033 0.000000885 -0.000001650 37 1 -0.000000026 0.000000381 -0.000002257 38 1 -0.000000144 0.000000910 0.000000900 39 1 -0.000000121 0.000001629 0.000000193 40 1 0.000000003 -0.000000689 -0.000000523 41 1 -0.000000128 0.000002037 0.000000074 42 1 0.000000074 -0.000001437 0.000001658 43 1 0.000000142 -0.000002079 -0.000000948 44 1 -0.000000057 0.000000750 0.000003066 45 1 0.000000078 -0.000001499 -0.000000933 46 1 -0.000000030 0.000000882 0.000000017 47 1 0.000000104 -0.000000815 -0.000000515 48 1 -0.000000091 0.000001598 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000060 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= 2.09D-11 DEPred=-2.75D-11 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.99342351D-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= 2.30446607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -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 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.084775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717568 2.594872 2 9 0 -3.548889 -0.960049 1.777146 3 9 0 -6.994211 -0.946790 -1.385140 4 8 0 -0.814729 0.224337 -1.276498 5 7 0 -2.100910 2.015153 0.698658 6 7 0 1.550647 -1.061460 0.252433 7 7 0 -1.835334 2.723433 -0.423117 8 7 0 -3.641138 3.568926 0.632054 9 7 0 8.615221 1.015981 -1.665451 10 6 0 -1.510279 -0.227860 -0.142804 11 6 0 -0.881163 -1.590423 0.278642 12 6 0 -1.349937 0.812084 0.993768 13 6 0 -2.997592 -0.431977 -0.467432 14 6 0 -0.814166 -2.562911 -0.903285 15 6 0 0.483999 -1.421555 0.894145 16 6 0 -3.942759 -0.784148 0.493862 17 6 0 -3.470348 -0.264286 -1.768849 18 6 0 2.651113 -0.991314 1.079928 19 6 0 -5.287146 -0.962666 0.219544 20 6 0 -4.810675 -0.434012 -2.097307 21 6 0 -3.184584 2.525707 1.303059 22 6 0 2.406357 -1.310016 2.386950 23 6 0 -5.698073 -0.780123 -1.091674 24 6 0 3.944759 -0.575510 0.504434 25 6 0 -2.785593 3.642713 -0.415861 26 6 0 5.143242 -0.716555 1.213977 27 6 0 3.977280 -0.024059 -0.781758 28 6 0 6.345945 -0.307060 0.661179 29 6 0 5.175267 0.386846 -1.344814 30 6 0 6.365648 0.248574 -0.623070 31 6 0 7.609878 0.672934 -1.200415 32 1 0 -1.538165 -2.008869 1.046696 33 1 0 -0.293310 1.071698 1.084140 34 1 0 -1.708881 0.423956 1.946047 35 1 0 -0.148186 -2.172044 -1.673113 36 1 0 -1.807143 -2.710099 -1.334749 37 1 0 -0.434967 -3.531397 -0.568730 38 1 0 -0.996058 1.174852 -1.371520 39 1 0 -2.754124 -0.000361 -2.537218 40 1 0 -5.985246 -1.232243 1.001554 41 1 0 -5.166309 -0.301487 -3.111718 42 1 0 -3.592573 2.113091 2.214407 43 1 0 3.089862 -1.315453 3.222842 44 1 0 -2.856103 4.391346 -1.191430 45 1 0 5.145776 -1.161744 2.202965 46 1 0 3.049078 0.078179 -1.331574 47 1 0 7.270720 -0.420714 1.215311 48 1 0 5.193847 0.815759 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605620 4.266514 6.290416 0.000000 5 N 5.066099 3.480173 6.087669 2.960156 0.000000 6 N 2.560480 5.323561 8.701115 3.096112 4.795678 7 N 5.960093 4.620115 6.403908 2.831143 1.352985 8 N 7.148104 4.672404 5.975271 4.776760 2.188824 9 N 9.352004 12.795379 15.734847 9.471111 11.019202 10 C 3.850970 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124043 6.368029 2.390863 3.829409 12 C 3.657720 2.930789 6.372651 2.405411 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855214 14 C 3.924688 4.151215 6.406012 2.812124 5.018028 15 C 1.746906 4.154138 7.832252 3.017838 4.304757 16 C 5.227049 1.353844 3.587265 3.733066 3.357146 17 C 6.243277 3.614462 3.609800 2.744717 3.627643 18 C 2.535911 6.239160 9.955442 4.363784 5.636128 19 C 6.532832 2.334024 2.342933 4.863089 4.387374 20 C 7.389343 4.108552 2.353285 4.132158 4.599853 21 C 5.930203 3.536661 5.813597 4.191257 1.341758 22 C 1.716892 5.996606 10.135644 5.113755 5.850003 23 C 7.487793 3.589080 1.339356 4.989002 4.894735 24 C 3.983820 7.610678 11.107178 5.144337 6.580226 25 C 7.092849 5.155319 6.302024 4.038601 2.088036 26 C 4.711249 8.713758 12.414757 6.525731 7.759222 27 C 4.967388 8.004204 11.026746 4.823880 6.579849 28 C 6.084897 9.978953 13.511345 7.437219 8.760333 29 C 6.286411 9.363314 12.242402 5.992589 7.731100 30 C 6.763059 10.272285 13.434861 7.210088 8.749307 31 C 8.194839 11.664072 14.694797 8.436886 9.985362 32 H 2.779298 2.382559 6.067147 3.302696 4.078059 33 H 3.339768 3.899622 7.421167 2.561740 2.075120 34 H 3.325780 2.308598 6.396130 3.350247 2.059509 35 H 4.385404 4.993796 6.960764 2.518774 5.193365 36 H 4.793114 3.972436 5.478821 3.098256 5.152577 37 H 3.834863 4.670276 7.097211 3.840663 5.928394 38 H 5.210806 4.581358 6.362341 0.972311 2.492476 39 H 6.448015 4.490700 4.494591 2.324038 3.867800 40 H 6.939641 2.571278 2.606877 5.834843 5.072020 41 H 8.342152 5.191410 2.595903 4.751923 5.411326 42 H 5.804317 3.104399 5.821577 4.844608 2.128884 43 H 2.454333 6.803629 11.093149 6.153117 6.663975 44 H 8.041771 6.158720 6.757008 4.640949 3.128744 45 H 4.446545 8.707422 12.660964 7.039568 8.054197 46 H 4.890842 7.367172 10.095598 3.866963 5.864818 47 H 6.788565 10.847602 14.509561 8.485263 9.696795 48 H 7.106885 9.825599 12.351830 6.130618 7.992958 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609352 10.661748 12.728487 0.000000 10 C 3.196931 2.982342 4.422279 10.314618 0.000000 11 C 2.488813 4.473506 5.861847 10.037636 1.558840 12 C 3.531732 2.428256 3.602863 10.315880 1.548867 13 C 4.647680 3.362948 4.198839 11.763896 1.535951 14 C 3.030245 5.405440 6.924483 10.114480 2.552522 15 C 1.295840 4.929038 6.479997 8.866221 2.545058 16 C 5.505697 4.193473 4.365699 12.868797 2.575219 17 C 5.470965 3.662066 4.526259 12.153631 2.547002 18 C 1.378657 6.015538 7.783881 6.865633 4.403989 19 C 6.838586 5.090712 4.838888 14.168418 3.864707 20 C 6.810388 4.650271 4.984049 13.510872 3.841248 21 C 6.032743 2.199831 1.321740 12.260780 3.532131 22 C 2.313047 6.492852 7.965923 7.770599 4.786518 23 C 7.377649 5.257625 5.110425 14.436952 4.329314 24 C 2.455896 6.719587 8.645142 5.390219 5.504291 25 C 6.432638 1.322165 1.354816 11.766042 4.084400 26 C 3.735005 7.950731 9.791288 4.831918 6.808012 27 C 2.834483 6.439240 8.541001 4.834573 5.528391 28 C 4.871455 8.791639 10.712887 3.509025 7.897653 29 C 4.217423 7.446992 9.579281 3.511681 6.820500 30 C 5.066254 8.568606 10.617713 2.595390 7.904927 31 C 6.467857 9.696431 11.761381 1.159592 9.225359 32 H 3.327041 4.964206 5.975469 10.936028 2.141887 33 H 2.939775 2.716227 4.201010 9.323372 2.162234 34 H 3.962236 3.304016 3.918040 10.953560 2.197182 35 H 2.797706 5.326786 7.104453 9.325281 2.824357 36 H 4.063485 5.509549 6.830667 11.073333 2.769543 37 H 3.273769 6.411328 7.882640 10.187608 3.500153 38 H 3.758194 2.000488 4.091741 9.617085 1.934365 39 H 5.238238 3.568284 4.854986 11.447922 2.707789 40 H 7.574961 5.907523 5.355614 15.011365 4.726909 41 H 7.550667 5.241575 5.596613 13.919698 4.710247 42 H 6.354512 3.227528 2.150735 12.856406 3.920770 43 H 3.355149 7.339153 8.710667 7.736962 5.802735 44 H 7.158022 2.101002 2.148895 11.966998 4.924218 45 H 4.091404 8.409923 10.102320 5.634197 7.118838 46 H 2.460315 5.628512 7.797445 5.654458 4.721713 47 H 5.835831 9.771915 11.632973 3.488634 8.887498 48 H 4.849658 7.531550 9.719663 3.493039 7.131865 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173290 3.085545 1.393360 3.860584 4.490290 17 C 3.557350 3.645103 1.394742 3.617759 4.905881 18 C 3.671235 4.389541 5.883456 4.290829 2.217207 19 C 4.450872 4.387571 2.448597 4.881504 5.828532 20 C 4.735344 4.804603 2.437983 4.682946 6.160974 21 C 4.826770 2.529446 3.452174 6.031656 5.404313 22 C 3.915531 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078433 2.793471 5.202535 6.524793 24 C 4.936654 5.495332 7.011517 5.345915 3.583926 25 C 5.612032 3.472841 4.080528 6.529463 6.168725 26 C 6.158892 6.674324 8.317530 6.586543 4.723120 27 C 5.213675 5.677223 6.993857 5.423882 4.118817 28 C 7.350132 7.783938 9.412282 7.668351 5.971497 29 C 6.574613 6.944643 8.260502 6.690988 5.503748 30 C 7.530688 7.903287 9.389230 7.715744 6.299608 31 C 8.911126 9.225621 10.690020 9.029037 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175109 2.618515 34 H 2.742824 1.089183 2.866755 4.223812 3.053053 35 H 2.164459 4.178694 3.549734 1.090386 2.748400 36 H 2.171207 4.246976 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726891 38 H 3.222264 2.418971 2.721289 3.771367 3.750352 39 H 3.737024 3.885830 2.128282 3.605528 4.927422 40 H 5.167452 5.066106 3.424095 5.669141 6.472906 41 H 5.614122 5.714871 3.422368 5.378881 7.016229 42 H 4.981460 2.865658 3.744815 6.269334 5.554751 43 H 4.951057 5.404350 7.173267 5.815713 3.496371 44 H 6.468621 4.455866 4.879410 7.253567 7.021092 45 H 6.341197 6.895828 8.601048 6.865346 4.848987 46 H 4.563313 5.029629 6.129374 4.699303 3.712500 47 H 8.288472 8.711176 10.405286 8.628027 6.867635 48 H 7.039487 7.344196 8.494952 7.041072 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790905 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490669 4.159609 6.817227 4.214679 4.792348 22 C 6.646171 7.273231 1.367401 8.000518 8.541750 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890284 7.761990 1.475671 9.244411 9.134916 25 C 4.665161 4.190956 7.298586 5.279302 4.852619 26 C 9.114743 9.126650 2.510810 10.480576 10.494041 27 C 8.058036 7.516596 2.481969 9.365531 8.895329 28 C 10.301118 10.112689 3.780917 11.659917 11.493282 29 C 9.374985 8.680463 3.761655 10.664449 10.047840 30 C 10.420043 9.915778 4.270280 11.745838 11.293781 31 C 11.766779 11.134312 5.706052 13.077642 12.501995 32 H 2.754566 3.834605 4.311215 3.979143 4.803566 33 H 4.136553 4.474145 3.595228 5.461187 5.726723 34 H 2.925503 4.168561 4.665051 4.208030 5.167780 35 H 4.584846 3.832162 4.099931 5.608356 4.993946 36 H 3.407926 2.989431 5.353590 4.192824 3.844902 37 H 4.580511 4.618207 4.323655 5.546476 5.574689 38 H 4.000047 2.889827 4.899360 5.051129 4.203155 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387757 4.640387 7.064558 4.038730 5.153871 43 H 7.562233 8.310132 2.211255 8.906095 9.565532 44 H 5.550385 4.731345 8.028793 6.047005 5.284416 45 H 9.255543 9.529866 2.741095 10.621651 10.869814 46 H 7.277473 6.543043 2.667870 8.542948 7.913558 47 H 11.242538 11.149001 4.656681 12.608936 12.527318 48 H 9.698959 8.749934 4.629152 10.934664 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793838 8.835349 0.000000 24 C 7.815554 2.539695 9.776177 0.000000 25 C 2.088440 7.703351 5.338608 7.996123 0.000000 26 C 8.937163 3.036215 11.083960 1.399895 9.193803 27 C 7.882897 3.763269 9.709795 1.399801 7.701659 28 C 9.963311 4.416397 12.180092 2.421224 10.007283 29 C 9.026243 4.946945 10.938711 2.420743 8.650948 30 C 10.005110 5.212045 12.116565 2.794831 9.762598 31 C 11.234793 6.624041 13.387485 4.230629 10.839785 32 H 4.831025 4.224208 4.836039 5.693068 5.969550 33 H 3.243692 3.828587 6.113499 4.583730 3.882215 34 H 2.647356 4.487342 5.156666 5.919529 4.135011 35 H 6.336101 4.873694 5.751240 4.903349 6.507534 36 H 6.022379 5.793518 4.350084 6.404954 6.493069 37 H 6.910319 4.663015 5.961817 5.391749 7.550939 38 H 3.710503 5.645981 5.099920 5.567284 3.194692 39 H 4.616714 7.252116 3.371122 7.379531 4.215820 40 H 4.696467 8.505550 2.160668 9.964107 6.001004 41 H 5.604509 9.412638 2.142998 9.806284 5.337806 42 H 1.080399 6.909022 4.871754 8.183150 3.147900 43 H 7.603207 1.079780 9.804562 2.944165 8.505560 44 H 3.132250 8.544227 5.901766 8.590537 1.080246 45 H 9.154345 2.749592 11.339724 2.161278 9.635750 46 H 7.196543 4.020896 8.792433 2.144873 6.898393 47 H 10.862894 5.081892 13.177288 3.404603 10.968208 48 H 9.294955 5.885239 11.078802 3.404178 8.681397 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074898 7.518573 8.387755 33 H 5.724579 4.787504 6.794084 6.022804 6.923425 34 H 6.984861 6.322504 8.189352 7.630375 8.475207 35 H 6.201044 4.735802 7.148484 5.915644 7.027945 36 H 7.666685 6.401574 8.731046 7.638404 8.720937 37 H 6.497522 5.640454 7.608534 6.886919 7.780713 38 H 6.924827 5.149690 7.760988 6.221489 7.457405 39 H 8.772274 6.956579 9.650651 8.027888 9.321811 40 H 11.142455 10.192734 12.370533 11.518852 12.544991 41 H 11.187974 9.439857 12.114734 10.513988 11.810248 42 H 9.237002 8.417071 10.346196 9.618887 10.521114 43 H 2.934379 4.300235 4.263924 5.301906 5.288477 44 H 9.791126 8.146088 10.496898 8.975658 10.125526 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236418 3.322795 0.000000 34 H 9.838775 2.599349 1.779409 0.000000 35 H 8.276769 3.058763 4.259738 4.719460 0.000000 36 H 10.007159 2.497068 4.737584 4.538235 1.776550 37 H 9.099174 2.478859 4.892907 4.857137 1.774753 38 H 8.622259 4.034567 2.556318 3.475373 3.465770 39 H 10.471529 4.284518 4.507677 4.623013 3.500542 40 H 13.903445 4.514611 6.141100 4.682132 6.489094 41 H 12.955059 5.776762 6.575483 6.169365 5.545280 42 H 11.799575 4.751283 3.639662 2.544305 6.733424 43 H 6.629436 5.160918 4.660299 5.261528 5.932039 44 H 11.106909 6.907165 4.771393 5.186528 7.116384 45 H 4.584848 6.835909 5.985290 7.040368 6.638579 46 H 4.601286 5.572678 4.241970 5.787965 3.924621 47 H 2.673354 8.952493 7.710969 9.048794 8.151706 48 H 2.675252 8.048002 6.473119 8.134743 6.157064 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807087 0.000000 39 H 3.112135 4.660649 2.414699 0.000000 40 H 5.009882 6.209469 6.026407 4.947787 0.000000 41 H 4.499225 6.267751 4.753825 2.497872 4.296041 42 H 6.248794 7.041063 4.525600 5.267601 4.288025 43 H 6.833544 5.631239 6.633591 8.310231 9.343374 44 H 7.179929 8.307799 3.719950 4.594414 6.798932 45 H 7.953358 6.666502 7.480559 9.285826 11.195893 46 H 5.599766 5.074401 4.191350 5.927638 9.422299 47 H 9.703178 8.499221 8.807789 10.712407 13.282504 48 H 7.902955 7.329381 6.275543 7.992188 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055943 0.000000 43 H 10.455579 7.578046 0.000000 44 H 5.572006 4.163240 9.349217 0.000000 45 H 11.632928 9.331850 2.300121 10.314495 0.000000 46 H 8.414609 7.799127 4.763043 7.313974 4.292612 47 H 13.168792 11.199530 4.723379 11.467382 2.457635 48 H 10.448739 9.981469 6.318030 8.882930 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520978987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099236674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000208 -0.000001559 -0.000000938 2 9 0.000000142 -0.000001215 -0.000000438 3 9 -0.000000145 0.000000888 -0.000000339 4 8 -0.000000227 0.000000887 0.000000179 5 7 -0.000000027 -0.000000420 0.000001482 6 7 -0.000000297 -0.000000242 -0.000000815 7 7 -0.000000024 0.000000162 0.000002342 8 7 0.000000010 -0.000000025 0.000002740 9 7 -0.000000216 0.000001102 0.000000478 10 6 0.000000007 0.000000184 0.000000025 11 6 0.000000044 -0.000000291 -0.000000932 12 6 -0.000000065 -0.000000612 0.000000622 13 6 -0.000000079 0.000000164 0.000000215 14 6 -0.000000045 0.000000639 -0.000001559 15 6 0.000000200 -0.000000596 -0.000001159 16 6 0.000000138 -0.000000277 -0.000000629 17 6 0.000000015 0.000001178 0.000000107 18 6 -0.000000007 -0.000000517 -0.000000507 19 6 -0.000000042 -0.000000181 -0.000000469 20 6 -0.000000108 0.000001386 -0.000000137 21 6 0.000000251 -0.000001257 0.000001636 22 6 0.000000068 -0.000001889 -0.000000822 23 6 0.000000040 0.000000631 0.000000131 24 6 0.000000082 -0.000000311 -0.000000440 25 6 -0.000000111 0.000000099 0.000002355 26 6 0.000000141 -0.000000802 -0.000000576 27 6 -0.000000055 0.000000489 -0.000000180 28 6 0.000000036 -0.000000354 -0.000000482 29 6 0.000000069 0.000000896 0.000000043 30 6 -0.000000159 0.000000356 0.000000174 31 6 0.000000217 0.000000834 0.000000024 32 1 0.000000018 -0.000000727 -0.000001180 33 1 0.000000012 -0.000000761 0.000000794 34 1 0.000000115 -0.000001305 0.000000381 35 1 -0.000000072 0.000001073 -0.000001380 36 1 -0.000000057 0.000000858 -0.000001679 37 1 -0.000000001 0.000000335 -0.000002284 38 1 0.000000033 0.000000849 0.000000871 39 1 -0.000000065 0.000001724 0.000000130 40 1 0.000000090 -0.000000708 -0.000000529 41 1 -0.000000133 0.000002066 0.000000030 42 1 0.000000055 -0.000001519 0.000001609 43 1 0.000000119 -0.000002221 -0.000000971 44 1 -0.000000069 0.000000823 0.000003141 45 1 0.000000083 -0.000001411 -0.000000889 46 1 -0.000000104 0.000000828 -0.000000056 47 1 0.000000014 -0.000000750 -0.000000487 48 1 -0.000000096 0.000001498 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000093 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= -4.55D-13 DEPred=-2.08D-11 R= 2.18D-02 Trust test= 2.18D-02 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.83434660D-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: 0.27629 0.72371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 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0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.195023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717576 2.594869 2 9 0 -3.548888 -0.960061 1.777143 3 9 0 -6.994212 -0.946787 -1.385142 4 8 0 -0.814731 0.224339 -1.276498 5 7 0 -2.100909 2.015151 0.698662 6 7 0 1.550646 -1.061460 0.252432 7 7 0 -1.835329 2.723434 -0.423110 8 7 0 -3.641129 3.568933 0.632064 9 7 0 8.615219 1.015982 -1.665454 10 6 0 -1.510280 -0.227861 -0.142805 11 6 0 -0.881164 -1.590425 0.278638 12 6 0 -1.349938 0.812080 0.993771 13 6 0 -2.997593 -0.431977 -0.467433 14 6 0 -0.814167 -2.562910 -0.903291 15 6 0 0.483999 -1.421558 0.894142 16 6 0 -3.942758 -0.784153 0.493860 17 6 0 -3.470349 -0.264279 -1.768849 18 6 0 2.651112 -0.991315 1.079927 19 6 0 -5.287146 -0.962671 0.219542 20 6 0 -4.810676 -0.434004 -2.097306 21 6 0 -3.184581 2.525708 1.303065 22 6 0 2.406356 -1.310024 2.386948 23 6 0 -5.698074 -0.780121 -1.091675 24 6 0 3.944758 -0.575510 0.504434 25 6 0 -2.785584 3.642719 -0.415851 26 6 0 5.143237 -0.716524 1.213990 27 6 0 3.977283 -0.024090 -0.781771 28 6 0 6.345940 -0.307028 0.661190 29 6 0 5.175269 0.386815 -1.344828 30 6 0 6.365646 0.248575 -0.623072 31 6 0 7.609877 0.672934 -1.200418 32 1 0 -1.538166 -2.008873 1.046691 33 1 0 -0.293311 1.071693 1.084145 34 1 0 -1.708884 0.423950 1.946048 35 1 0 -0.148188 -2.172041 -1.673119 36 1 0 -1.807144 -2.710098 -1.334754 37 1 0 -0.434967 -3.531397 -0.568739 38 1 0 -0.996056 1.174855 -1.371516 39 1 0 -2.754126 -0.000349 -2.537217 40 1 0 -5.985245 -1.232253 1.001551 41 1 0 -5.166311 -0.301474 -3.111716 42 1 0 -3.592572 2.113089 2.214411 43 1 0 3.089861 -1.315467 3.222840 44 1 0 -2.856090 4.391356 -1.191416 45 1 0 5.145770 -1.161686 2.202989 46 1 0 3.049084 0.078125 -1.331597 47 1 0 7.270711 -0.420657 1.215333 48 1 0 5.193852 0.815704 -2.340337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605621 4.266514 6.290416 0.000000 5 N 5.066100 3.480179 6.087670 2.960155 0.000000 6 N 2.560480 5.323558 8.701115 3.096112 4.795676 7 N 5.960092 4.620122 6.403913 2.831143 1.352985 8 N 7.148104 4.672418 5.975283 4.776761 2.188824 9 N 9.352006 12.795378 15.734846 9.471110 11.019201 10 C 3.850971 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368029 2.390863 3.829409 12 C 3.657721 2.930791 6.372650 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151210 6.406012 2.812124 5.018028 15 C 1.746906 4.154136 7.832252 3.017839 4.304757 16 C 5.227048 1.353844 3.587265 3.733066 3.357150 17 C 6.243278 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239157 9.955442 4.363785 5.636126 19 C 6.532831 2.334024 2.342933 4.863089 4.387378 20 C 7.389344 4.108552 2.353286 4.132157 4.599852 21 C 5.930205 3.536672 5.813602 4.191257 1.341758 22 C 1.716892 5.996604 10.135644 5.113756 5.850003 23 C 7.487793 3.589080 1.339357 4.989002 4.894736 24 C 3.983821 7.610676 11.107178 5.144337 6.580224 25 C 7.092848 5.155330 6.302035 4.038601 2.088036 26 C 4.711249 8.713753 12.414757 6.525728 7.759205 27 C 4.967389 8.004206 11.026746 4.823885 6.579863 28 C 6.084897 9.978948 13.511344 7.437216 8.760319 29 C 6.286413 9.363316 12.242402 5.992592 7.731113 30 C 6.763061 10.272284 13.434860 7.210088 8.749305 31 C 8.194841 11.664071 14.694796 8.436885 9.985360 32 H 2.779298 2.382555 6.067147 3.302696 4.078060 33 H 3.339767 3.899622 7.421167 2.561742 2.075120 34 H 3.325782 2.308598 6.396127 3.350247 2.059509 35 H 4.385405 4.993792 6.960764 2.518774 5.193365 36 H 4.793113 3.972431 5.478822 3.098257 5.152577 37 H 3.834863 4.670271 7.097212 3.840663 5.928395 38 H 5.210805 4.581361 6.362345 0.972311 2.492475 39 H 6.448017 4.490700 4.494591 2.324038 3.867795 40 H 6.939638 2.571278 2.606877 5.834843 5.072025 41 H 8.342153 5.191410 2.595902 4.751922 5.411323 42 H 5.804319 3.104410 5.821579 4.844608 2.128883 43 H 2.454332 6.803627 11.093149 6.153119 6.663977 44 H 8.041769 6.158731 6.757023 4.640950 3.128744 45 H 4.446546 8.707414 12.660965 7.039564 8.054170 46 H 4.890843 7.367179 10.095599 3.866973 5.864849 47 H 6.788565 10.847595 14.509560 8.485258 9.696772 48 H 7.106886 9.825603 12.351829 6.130623 7.992980 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967007 2.255920 0.000000 9 N 7.609352 10.661743 12.728480 0.000000 10 C 3.196931 2.982343 4.422282 10.314617 0.000000 11 C 2.488813 4.473506 5.861850 10.037635 1.558840 12 C 3.531731 2.428256 3.602863 10.315881 1.548867 13 C 4.647680 3.362951 4.198846 11.763895 1.535951 14 C 3.030246 5.405440 6.924488 10.114479 2.552522 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505695 4.193478 4.365712 12.868796 2.575219 17 C 5.470966 3.662067 4.526263 12.153630 2.547002 18 C 1.378657 6.015533 7.783877 6.865634 4.403989 19 C 6.838585 5.090718 4.838902 14.168417 3.864707 20 C 6.810389 4.650273 4.984055 13.510870 3.841248 21 C 6.032742 2.199831 1.321740 12.260777 3.532133 22 C 2.313047 6.492850 7.965922 7.770601 4.786519 23 C 7.377649 5.257630 5.110436 14.436951 4.329314 24 C 2.455896 6.719581 8.645136 5.390219 5.504291 25 C 6.432634 1.322165 1.354816 11.766034 4.084402 26 C 3.735008 7.950710 9.791265 4.831918 6.808008 27 C 2.834480 6.439253 8.541015 4.834573 5.528394 28 C 4.871457 8.791619 10.712865 3.509025 7.897649 29 C 4.217420 7.447002 9.579293 3.511681 6.820503 30 C 5.066253 8.568601 10.617707 2.595390 7.904927 31 C 6.467856 9.696426 11.761375 1.159592 9.225358 32 H 3.327041 4.964207 5.975473 10.936028 2.141887 33 H 2.939773 2.716226 4.201008 9.323374 2.162234 34 H 3.962236 3.304016 3.918041 10.953563 2.197181 35 H 2.797708 5.326785 7.104455 9.325279 2.824357 36 H 4.063486 5.509551 6.830673 11.073331 2.769544 37 H 3.273770 6.411328 7.882645 10.187605 3.500153 38 H 3.758191 2.000488 4.091742 9.617080 1.934365 39 H 5.238240 3.568281 4.854986 11.447921 2.707789 40 H 7.574959 5.907531 5.355631 15.011363 4.726909 41 H 7.550668 5.241576 5.596616 13.919696 4.710246 42 H 6.354511 3.227528 2.150735 12.856405 3.920772 43 H 3.355149 7.339153 8.710667 7.736967 5.802736 44 H 7.158017 2.101002 2.148895 11.966987 4.924221 45 H 4.091410 8.409893 10.102285 5.634196 7.118833 46 H 2.460308 5.628544 7.797478 5.654458 4.721722 47 H 5.835834 9.771887 11.632940 3.488634 8.887492 48 H 4.849654 7.531573 9.719688 3.493039 7.131870 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860581 4.490288 17 C 3.557351 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389540 5.883456 4.290831 2.217207 19 C 4.450871 4.387571 2.448597 4.881502 5.828531 20 C 4.735345 4.804601 2.437983 4.682948 6.160975 21 C 4.826772 2.529446 3.452177 6.031658 5.404313 22 C 3.915531 4.533654 6.174230 4.771495 2.436466 23 C 5.073162 5.078432 2.793471 5.202535 6.524793 24 C 4.936654 5.495331 7.011516 5.345916 3.583926 25 C 5.612034 3.472841 4.080534 6.529465 6.168724 26 C 6.158895 6.674313 8.317527 6.586554 4.723122 27 C 5.213672 5.677236 6.993859 5.423870 4.118815 28 C 7.350134 7.783929 9.412279 7.668359 5.971499 29 C 6.574610 6.944654 8.260503 6.690978 5.503746 30 C 7.530687 7.903288 9.389229 7.715743 6.299608 31 C 8.911126 9.225622 10.690019 9.029036 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618513 34 H 2.742824 1.089183 2.866753 4.223811 3.053054 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726891 38 H 3.222263 2.418970 2.721291 3.771367 3.750350 39 H 3.737026 3.885828 2.128282 3.605534 4.927424 40 H 5.167450 5.066106 3.424095 5.669138 6.472904 41 H 5.614124 5.714869 3.422368 5.378885 7.016231 42 H 4.981462 2.865658 3.744817 6.269336 5.554752 43 H 4.951057 5.404352 7.173267 5.815712 3.496371 44 H 6.468623 4.455866 4.879417 7.253570 7.021090 45 H 6.341204 6.895809 8.601046 6.865366 4.848992 46 H 4.563306 5.029654 6.129379 4.699279 3.712496 47 H 8.288475 8.711161 10.405282 8.628040 6.867637 48 H 7.039482 7.344214 8.494954 7.041054 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159609 6.817225 4.214688 4.792349 22 C 6.646170 7.273232 1.367401 8.000517 8.541751 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761990 1.475671 9.244410 9.134917 25 C 4.665171 4.190959 7.298581 5.279314 4.852624 26 C 9.114740 9.126649 2.510811 10.480573 10.494041 27 C 8.058038 7.516597 2.481969 9.365533 8.895330 28 C 10.301114 10.112688 3.780918 11.659915 11.493281 29 C 9.374986 8.680463 3.761655 10.664450 10.047839 30 C 10.420042 9.915777 4.270280 11.745837 11.293780 31 C 11.766778 11.134311 5.706053 13.077641 12.501994 32 H 2.754564 3.834606 4.311216 3.979141 4.803567 33 H 4.136553 4.474144 3.595226 5.461187 5.726722 34 H 2.925501 4.168558 4.665052 4.208028 5.167776 35 H 4.584844 3.832164 4.099933 5.608354 4.993947 36 H 3.407923 2.989435 5.353592 4.192822 3.844905 37 H 4.580509 4.618211 4.323656 5.546475 5.574693 38 H 4.000050 2.889829 4.899357 5.051133 4.203157 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387764 4.640386 7.064557 4.038736 5.153870 43 H 7.562233 8.310133 2.211255 8.906094 9.565533 44 H 5.550396 4.731350 8.028787 6.047019 5.284424 45 H 9.255539 9.529866 2.741097 10.621648 10.869815 46 H 7.277477 6.543045 2.667870 8.542952 7.913559 47 H 11.242533 11.148999 4.656681 12.608932 12.527318 48 H 9.698962 8.749935 4.629152 10.934666 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793843 8.835349 0.000000 24 C 7.815551 2.539696 9.776177 0.000000 25 C 2.088440 7.703349 5.338618 7.996116 0.000000 26 C 8.937145 3.036214 11.083959 1.399896 9.193779 27 C 7.882912 3.763272 9.709796 1.399801 7.701672 28 C 9.963294 4.416397 12.180091 2.421225 10.007260 29 C 9.026256 4.946948 10.938711 2.420743 8.650959 30 C 10.005108 5.212047 12.116565 2.794831 9.762590 31 C 11.234790 6.624043 13.387484 4.230629 10.839777 32 H 4.831028 4.224208 4.836039 5.693069 5.969553 33 H 3.243690 3.828586 6.113498 4.583729 3.882214 34 H 2.647356 4.487344 5.156663 5.919531 4.135012 35 H 6.336103 4.873695 5.751239 4.903351 6.507535 36 H 6.022382 5.793518 4.350084 6.404955 6.493074 37 H 6.910322 4.663013 5.961818 5.391749 7.550941 38 H 3.710502 5.645979 5.099923 5.567280 3.194692 39 H 4.616711 7.252118 3.371122 7.379532 4.215819 40 H 4.696477 8.505548 2.160668 9.964106 6.001017 41 H 5.604508 9.412639 2.142998 9.806285 5.337809 42 H 1.080399 6.909024 4.871756 8.183149 3.147900 43 H 7.603209 1.079780 9.804561 2.944167 8.505559 44 H 3.132249 8.544224 5.901779 8.590529 1.080246 45 H 9.154315 2.749588 11.339724 2.161278 9.635715 46 H 7.196574 4.020900 8.792435 2.144873 6.898425 47 H 10.862868 5.081890 13.177286 3.404603 10.968175 48 H 9.294979 5.885243 11.078802 3.404178 8.681421 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518570 8.387755 33 H 5.724564 4.787520 6.794072 6.022818 6.923426 34 H 6.984852 6.322518 8.189345 7.630387 8.475209 35 H 6.201057 4.735789 7.148494 5.915633 7.027945 36 H 7.666696 6.401563 8.731054 7.638394 8.720936 37 H 6.497537 5.640437 7.608546 6.886904 7.780712 38 H 6.924816 5.149695 7.760977 6.221493 7.457400 39 H 8.772275 6.956581 9.650650 8.027888 9.321811 40 H 11.142452 10.192736 12.370530 11.518852 12.544990 41 H 11.187975 9.439857 12.114734 10.513987 11.810248 42 H 9.236986 8.417086 10.346182 9.618900 10.521114 43 H 2.934376 4.300242 4.263924 5.301913 5.288481 44 H 9.791100 8.146100 10.496871 8.975667 10.125515 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236420 3.322793 0.000000 34 H 9.838777 2.599348 1.779409 0.000000 35 H 8.276768 3.058763 4.259738 4.719460 0.000000 36 H 10.007158 2.497068 4.737584 4.538234 1.776550 37 H 9.099171 2.478859 4.892906 4.857137 1.774753 38 H 8.622254 4.034567 2.556318 3.475372 3.465769 39 H 10.471528 4.284521 4.507676 4.623010 3.500546 40 H 13.903443 4.514608 6.141100 4.682130 6.489091 41 H 12.955057 5.776764 6.575482 6.169362 5.545282 42 H 11.799574 4.751286 3.639661 2.544305 6.733425 43 H 6.629441 5.160917 4.660301 5.261533 5.932039 44 H 11.106898 6.907168 4.771391 5.186528 7.116385 45 H 4.584848 6.835916 5.985265 7.040351 6.638600 46 H 4.601286 5.572672 4.242003 5.787989 3.924593 47 H 2.673355 8.952496 7.710950 9.048781 8.151721 48 H 2.675252 8.047998 6.473142 8.134761 6.157044 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112142 4.660655 2.414700 0.000000 40 H 5.009879 6.209466 6.026411 4.947787 0.000000 41 H 4.499230 6.267756 4.753828 2.497872 4.296042 42 H 6.248797 7.041066 4.525600 5.267597 4.288033 43 H 6.833543 5.631236 6.633591 8.310233 9.343372 44 H 7.179935 8.307802 3.719951 4.594414 6.798948 45 H 7.953377 6.666530 7.480544 9.285828 11.195889 46 H 5.599745 5.074368 4.191368 5.927641 9.422302 47 H 9.703192 8.499240 8.807774 10.712406 13.282499 48 H 7.902937 7.329355 6.275553 7.992188 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055940 0.000000 43 H 10.455581 7.578050 0.000000 44 H 5.572012 4.163240 9.349215 0.000000 45 H 11.632931 9.331822 2.300110 10.314457 0.000000 46 H 8.414609 7.799157 4.763051 7.314006 4.292613 47 H 13.168793 11.199507 4.723376 11.467345 2.457634 48 H 10.448737 9.981492 6.318038 8.882954 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518512278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7096770234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2793 2489. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2753 1645. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000071 -0.000001701 -0.000001113 2 9 0.000000101 -0.000001192 -0.000000412 3 9 -0.000000042 0.000000891 -0.000000270 4 8 -0.000000054 0.000000808 0.000000210 5 7 0.000000096 -0.000000504 0.000001627 6 7 0.000000060 -0.000000218 -0.000000704 7 7 0.000000028 0.000000394 0.000001785 8 7 0.000000144 -0.000000524 0.000002549 9 7 -0.000000020 0.000001135 0.000000368 10 6 0.000000037 0.000000084 -0.000000019 11 6 0.000000065 -0.000000246 -0.000000951 12 6 0.000000049 -0.000000779 0.000000641 13 6 0.000000045 0.000000309 -0.000000125 14 6 -0.000000031 0.000000594 -0.000001614 15 6 -0.000000004 -0.000000619 -0.000000880 16 6 -0.000000020 -0.000000372 -0.000000207 17 6 -0.000000126 0.000001143 -0.000000058 18 6 0.000000064 -0.000000703 -0.000000734 19 6 -0.000000046 -0.000000154 -0.000000388 20 6 -0.000000096 0.000001344 -0.000000006 21 6 -0.000000158 -0.000000753 0.000001888 22 6 0.000000118 -0.000001591 -0.000000911 23 6 -0.000000009 0.000000711 -0.000000254 24 6 0.000000038 -0.000000342 -0.000000471 25 6 -0.000000154 0.000000209 0.000002656 26 6 0.000000029 -0.000000900 -0.000000666 27 6 -0.000000028 0.000000593 -0.000000050 28 6 0.000000060 -0.000000491 -0.000000509 29 6 -0.000000009 0.000000986 0.000000187 30 6 0.000000032 0.000000444 -0.000000062 31 6 -0.000000235 0.000000749 0.000000301 32 1 0.000000029 -0.000000724 -0.000001188 33 1 0.000000071 -0.000000724 0.000000783 34 1 0.000000068 -0.000001319 0.000000448 35 1 -0.000000068 0.000001092 -0.000001371 36 1 -0.000000058 0.000000871 -0.000001673 37 1 -0.000000020 0.000000364 -0.000002267 38 1 -0.000000066 0.000000918 0.000000901 39 1 -0.000000078 0.000001657 0.000000185 40 1 0.000000050 -0.000000685 -0.000000500 41 1 -0.000000111 0.000002026 0.000000089 42 1 0.000000110 -0.000001504 0.000001639 43 1 0.000000143 -0.000002152 -0.000000935 44 1 -0.000000053 0.000000733 0.000003119 45 1 0.000000106 -0.000001560 -0.000000960 46 1 -0.000000065 0.000000961 0.000000020 47 1 0.000000053 -0.000000892 -0.000000542 48 1 -0.000000116 0.000001637 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000125 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= 2.41D-11 DEPred=-4.20D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.27236347D-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: 0.38611 0.61389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 -0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 -0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 0.00000 2.10083 A77 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A78 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 0.00000 2.10033 A80 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 -0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82995 -0.00000 -0.00000 0.00001 0.00000 -2.82995 D6 -0.74460 0.00000 -0.00000 0.00001 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-3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.181607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717568 2.594873 2 9 0 -3.548888 -0.960061 1.777144 3 9 0 -6.994211 -0.946790 -1.385143 4 8 0 -0.814730 0.224338 -1.276496 5 7 0 -2.100912 2.015153 0.698659 6 7 0 1.550647 -1.061458 0.252433 7 7 0 -1.835327 2.723436 -0.423111 8 7 0 -3.641136 3.568929 0.632051 9 7 0 8.615220 1.015980 -1.665455 10 6 0 -1.510280 -0.227860 -0.142802 11 6 0 -0.881163 -1.590423 0.278643 12 6 0 -1.349940 0.812083 0.993771 13 6 0 -2.997592 -0.431978 -0.467432 14 6 0 -0.814167 -2.562911 -0.903284 15 6 0 0.483999 -1.421555 0.894145 16 6 0 -3.942758 -0.784155 0.493861 17 6 0 -3.470348 -0.264280 -1.768848 18 6 0 2.651113 -0.991313 1.079928 19 6 0 -5.287146 -0.962673 0.219542 20 6 0 -4.810675 -0.434006 -2.097306 21 6 0 -3.184588 2.525706 1.303056 22 6 0 2.406358 -1.310019 2.386950 23 6 0 -5.698072 -0.780124 -1.091675 24 6 0 3.944759 -0.575509 0.504433 25 6 0 -2.785585 3.642717 -0.415858 26 6 0 5.143241 -0.716544 1.213981 27 6 0 3.977281 -0.024070 -0.781763 28 6 0 6.345944 -0.307049 0.661181 29 6 0 5.175267 0.386835 -1.344820 30 6 0 6.365647 0.248574 -0.623072 31 6 0 7.609878 0.672932 -1.200418 32 1 0 -1.538165 -2.008870 1.046697 33 1 0 -0.293313 1.071696 1.084146 34 1 0 -1.708887 0.423954 1.946049 35 1 0 -0.148188 -2.172043 -1.673113 36 1 0 -1.807144 -2.710099 -1.334747 37 1 0 -0.434966 -3.531397 -0.568730 38 1 0 -0.996054 1.174855 -1.371514 39 1 0 -2.754125 -0.000349 -2.537215 40 1 0 -5.985245 -1.232255 1.001551 41 1 0 -5.166310 -0.301475 -3.111716 42 1 0 -3.592583 2.113087 2.214400 43 1 0 3.089864 -1.315459 3.222841 44 1 0 -2.856089 4.391354 -1.191425 45 1 0 5.145775 -1.161723 2.202973 46 1 0 3.049080 0.078160 -1.331582 47 1 0 7.270718 -0.420694 1.215317 48 1 0 5.193849 0.815739 -2.340322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605619 4.266513 6.290416 0.000000 5 N 5.066100 3.480181 6.087669 2.960155 0.000000 6 N 2.560480 5.323559 8.701115 3.096111 4.795678 7 N 5.960091 4.620125 6.403916 2.831144 1.352985 8 N 7.148106 4.672419 5.975274 4.776758 2.188824 9 N 9.352005 12.795380 15.734846 9.471111 11.019204 10 C 3.850970 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368029 2.390863 3.829410 12 C 3.657721 2.930792 6.372649 2.405412 1.448594 13 C 5.008644 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151207 6.406011 2.812125 5.018028 15 C 1.746906 4.154136 7.832253 3.017838 4.304758 16 C 5.227049 1.353844 3.587265 3.733066 3.357151 17 C 6.243279 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239159 9.955443 4.363784 5.636128 19 C 6.532833 2.334024 2.342933 4.863088 4.387378 20 C 7.389345 4.108552 2.353286 4.132157 4.599850 21 C 5.930207 3.536672 5.813593 4.191254 1.341758 22 C 1.716892 5.996606 10.135646 5.113756 5.850006 23 C 7.487794 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610678 11.107178 5.144337 6.580227 25 C 7.092848 5.155333 6.302033 4.038599 2.088036 26 C 4.711249 8.713757 12.414757 6.525730 7.759218 27 C 4.967388 8.004205 11.026745 4.823882 6.579856 28 C 6.084897 9.978952 13.511345 7.437218 8.760331 29 C 6.286412 9.363315 12.242401 5.992591 7.731106 30 C 6.763060 10.272285 13.434860 7.210088 8.749308 31 C 8.194840 11.664073 14.694796 8.436886 9.985363 32 H 2.779298 2.382553 6.067149 3.302696 4.078060 33 H 3.339765 3.899622 7.421166 2.561742 2.075120 34 H 3.325784 2.308599 6.396126 3.350247 2.059509 35 H 4.385406 4.993790 6.960761 2.518775 5.193365 36 H 4.793114 3.972426 5.478820 3.098258 5.152577 37 H 3.834864 4.670268 7.097211 3.840664 5.928395 38 H 5.210802 4.581362 6.362347 0.972311 2.492475 39 H 6.448017 4.490700 4.494592 2.324037 3.867793 40 H 6.939640 2.571278 2.606877 5.834842 5.072026 41 H 8.342154 5.191410 2.595903 4.751922 5.411321 42 H 5.804323 3.104407 5.821566 4.844605 2.128884 43 H 2.454333 6.803630 11.093151 6.153118 6.663979 44 H 8.041768 6.158734 6.757023 4.640948 3.128744 45 H 4.446546 8.707420 12.660965 7.039566 8.054190 46 H 4.890842 7.367175 10.095597 3.866967 5.864830 47 H 6.788565 10.847600 14.509561 8.485261 9.696789 48 H 7.106885 9.825601 12.351829 6.130620 7.992968 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609352 10.661743 12.728486 0.000000 10 C 3.196931 2.982344 4.422279 10.314619 0.000000 11 C 2.488813 4.473507 5.861848 10.037636 1.558840 12 C 3.531734 2.428256 3.602863 10.315884 1.548867 13 C 4.647680 3.362954 4.198841 11.763896 1.535951 14 C 3.030245 5.405442 6.924484 10.114480 2.552522 15 C 1.295839 4.929035 6.479998 8.866221 2.545058 16 C 5.505695 4.193482 4.365709 12.868797 2.575219 17 C 5.470965 3.662069 4.526254 12.153630 2.547002 18 C 1.378657 6.015533 7.783881 6.865633 4.403990 19 C 6.838585 5.090722 4.838898 14.168417 3.864707 20 C 6.810388 4.650275 4.984045 13.510870 3.841248 21 C 6.032745 2.199830 1.321740 12.260783 3.532130 22 C 2.313047 6.492850 7.965927 7.770600 4.786520 23 C 7.377649 5.257633 5.110428 14.436951 4.329314 24 C 2.455896 6.719582 8.645141 5.390219 5.504292 25 C 6.432635 1.322165 1.354816 11.766036 4.084401 26 C 3.735007 7.950720 9.791282 4.831918 6.808011 27 C 2.834482 6.439242 8.541007 4.834573 5.528393 28 C 4.871456 8.791628 10.712881 3.509025 7.897652 29 C 4.217422 7.446992 9.579286 3.511681 6.820502 30 C 5.066254 8.568601 10.617712 2.595390 7.904928 31 C 6.467857 9.696426 11.761380 1.159592 9.225360 32 H 3.327041 4.964208 5.975472 10.936028 2.141888 33 H 2.939776 2.716224 4.201010 9.323378 2.162234 34 H 3.962240 3.304016 3.918041 10.953567 2.197181 35 H 2.797707 5.326787 7.104452 9.325281 2.824357 36 H 4.063485 5.509553 6.830668 11.073333 2.769544 37 H 3.273769 6.411330 7.882641 10.187606 3.500153 38 H 3.758189 2.000488 4.091739 9.617080 1.934366 39 H 5.238239 3.568281 4.854976 11.447921 2.707789 40 H 7.574959 5.907535 5.355628 15.011364 4.726909 41 H 7.550668 5.241577 5.596605 13.919695 4.710246 42 H 6.354515 3.227528 2.150735 12.856414 3.920768 43 H 3.355150 7.339152 8.710672 7.736964 5.802737 44 H 7.158017 2.101002 2.148895 11.966987 4.924220 45 H 4.091407 8.409909 10.102311 5.634197 7.118837 46 H 2.460313 5.628520 7.797456 5.654458 4.721717 47 H 5.835832 9.771901 11.632964 3.488634 8.887496 48 H 4.849657 7.531555 9.719672 3.493039 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860579 4.490288 17 C 3.557352 3.645100 1.394742 3.617762 4.905883 18 C 3.671235 4.389543 5.883456 4.290830 2.217207 19 C 4.450870 4.387571 2.448597 4.881500 5.828531 20 C 4.735346 4.804600 2.437983 4.682948 6.160975 21 C 4.826770 2.529446 3.452172 6.031655 5.404314 22 C 3.915531 4.533656 6.174231 4.771495 2.436466 23 C 5.073162 5.078431 2.793470 5.202533 6.524793 24 C 4.936654 5.495335 7.011517 5.345916 3.583926 25 C 5.612033 3.472841 4.080533 6.529464 6.168723 26 C 6.158893 6.674323 8.317530 6.586547 4.723120 27 C 5.213674 5.677231 6.993858 5.423878 4.118816 28 C 7.350133 7.783938 9.412281 7.668354 5.971498 29 C 6.574613 6.944651 8.260503 6.690985 5.503747 30 C 7.530688 7.903291 9.389230 7.715744 6.299608 31 C 8.911126 9.225625 10.690020 9.029037 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175110 2.618514 34 H 2.742824 1.089183 2.866752 4.223812 3.053057 35 H 2.164460 4.178694 3.549732 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418970 2.721293 3.771368 3.750348 39 H 3.737028 3.885826 2.128282 3.605536 4.927424 40 H 5.167449 5.066106 3.424094 5.669135 6.472905 41 H 5.614125 5.714868 3.422368 5.378885 7.016231 42 H 4.981460 2.865658 3.744809 6.269331 5.554754 43 H 4.951057 5.404355 7.173268 5.815712 3.496371 44 H 6.468623 4.455866 4.879417 7.253569 7.021089 45 H 6.341200 6.895825 8.601048 6.865353 4.848989 46 H 4.563311 5.029641 6.129375 4.699295 3.712499 47 H 8.288473 8.711174 10.405285 8.628031 6.867635 48 H 7.039486 7.344206 8.494953 7.041066 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790905 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490673 4.159600 6.817230 4.214682 4.792339 22 C 6.646172 7.273232 1.367401 8.000519 8.541751 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890284 7.761990 1.475672 9.244411 9.134917 25 C 4.665172 4.190955 7.298583 5.279314 4.852621 26 C 9.114742 9.126650 2.510810 10.480575 10.494041 27 C 8.058037 7.516596 2.481969 9.365532 8.895329 28 C 10.301117 10.112688 3.780917 11.659917 11.493281 29 C 9.374986 8.680462 3.761655 10.664450 10.047839 30 C 10.420043 9.915777 4.270280 11.745838 11.293780 31 C 11.766779 11.134312 5.706053 13.077642 12.501994 32 H 2.754564 3.834608 4.311215 3.979142 4.803569 33 H 4.136553 4.474144 3.595229 5.461187 5.726721 34 H 2.925501 4.168557 4.665056 4.208027 5.167775 35 H 4.584842 3.832163 4.099933 5.608351 4.993946 36 H 3.407920 2.989436 5.353591 4.192818 3.844906 37 H 4.580507 4.618212 4.323655 5.546473 5.574693 38 H 4.000051 2.889830 4.899355 5.051134 4.203159 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163554 8.897070 3.398392 1.083083 42 H 3.387756 4.640375 7.064565 4.038725 5.153857 43 H 7.562235 8.310134 2.211255 8.906096 9.565534 44 H 5.550398 4.731348 8.028787 6.047021 5.284422 45 H 9.255542 9.529866 2.741096 10.621651 10.869815 46 H 7.277474 6.543043 2.667871 8.542949 7.913558 47 H 11.242537 11.149000 4.656681 12.608935 12.527318 48 H 9.698961 8.749933 4.629152 10.934665 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793834 8.835350 0.000000 24 C 7.815557 2.539695 9.776177 0.000000 25 C 2.088440 7.703350 5.338617 7.996118 0.000000 26 C 8.937162 3.036215 11.083960 1.399896 9.193793 27 C 7.882905 3.763270 9.709795 1.399801 7.701660 28 C 9.963310 4.416397 12.180091 2.421224 10.007272 29 C 9.026251 4.946947 10.938711 2.420743 8.650949 30 C 10.005114 5.212046 12.116565 2.794831 9.762592 31 C 11.234797 6.624042 13.387484 4.230629 10.839779 32 H 4.831026 4.224208 4.836040 5.693068 5.969553 33 H 3.243692 3.828588 6.113498 4.583733 3.882214 34 H 2.647357 4.487348 5.156662 5.919535 4.135012 35 H 6.336099 4.873695 5.751237 4.903351 6.507533 36 H 6.022376 5.793518 4.350082 6.404955 6.493072 37 H 6.910319 4.663013 5.961817 5.391748 7.550940 38 H 3.710500 5.645977 5.099925 5.567278 3.194690 39 H 4.616702 7.252118 3.371122 7.379531 4.215813 40 H 4.696473 8.505550 2.160668 9.964107 6.001019 41 H 5.604497 9.412640 2.142998 9.806284 5.337804 42 H 1.080399 6.909032 4.871743 8.183157 3.147900 43 H 7.603215 1.079780 9.804563 2.944166 8.505560 44 H 3.132249 8.544224 5.901779 8.590530 1.080246 45 H 9.154340 2.749590 11.339725 2.161278 9.635736 46 H 7.196556 4.020898 8.792433 2.144873 6.898401 47 H 10.862891 5.081891 13.177288 3.404603 10.968194 48 H 9.294966 5.885240 11.078801 3.404178 8.681402 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074898 7.518572 8.387755 33 H 5.724577 4.787514 6.794083 6.022814 6.923430 34 H 6.984864 6.322514 8.189356 7.630385 8.475214 35 H 6.201049 4.735798 7.148488 5.915641 7.027946 36 H 7.666689 6.401571 8.731049 7.638401 8.720937 37 H 6.497527 5.640448 7.608537 6.886914 7.780712 38 H 6.924819 5.149688 7.760981 6.221486 7.457399 39 H 8.772274 6.956579 9.650650 8.027887 9.321810 40 H 11.142454 10.192735 12.370532 11.518852 12.544991 41 H 11.187975 9.439856 12.114733 10.513987 11.810247 42 H 9.237006 8.417082 10.346201 9.618898 10.521122 43 H 2.934378 4.300238 4.263924 5.301909 5.288479 44 H 9.791112 8.146087 10.496883 8.975655 10.125516 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236424 3.322792 0.000000 34 H 9.838782 2.599348 1.779409 0.000000 35 H 8.276769 3.058763 4.259740 4.719461 0.000000 36 H 10.007160 2.497068 4.737584 4.538233 1.776550 37 H 9.099172 2.478859 4.892907 4.857138 1.774753 38 H 8.622254 4.034567 2.556317 3.475372 3.465770 39 H 10.471527 4.284523 4.507675 4.623009 3.500547 40 H 13.903445 4.514608 6.141100 4.682130 6.489088 41 H 12.955057 5.776767 6.575482 6.169360 5.545281 42 H 11.799583 4.751283 3.639664 2.544306 6.733421 43 H 6.629438 5.160918 4.660302 5.261537 5.932039 44 H 11.106899 6.907168 4.771390 5.186528 7.116384 45 H 4.584848 6.835912 5.985284 7.040368 6.638587 46 H 4.601286 5.572676 4.241987 5.787978 3.924612 47 H 2.673355 8.952494 7.710966 9.048795 8.151712 48 H 2.675252 8.048001 6.473132 8.134755 6.157058 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807087 0.000000 39 H 3.112146 4.660657 2.414700 0.000000 40 H 5.009874 6.209463 6.026412 4.947787 0.000000 41 H 4.499232 6.267757 4.753829 2.497872 4.296042 42 H 6.248789 7.041062 4.525597 5.267587 4.288024 43 H 6.833543 5.631236 6.633588 8.310233 9.343375 44 H 7.179935 8.307801 3.719950 4.594410 6.798951 45 H 7.953365 6.666511 7.480550 9.285828 11.195892 46 H 5.599760 5.074389 4.191353 5.927639 9.422299 47 H 9.703183 8.499227 8.807780 10.712406 13.282502 48 H 7.902949 7.329371 6.275543 7.992187 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055926 0.000000 43 H 10.455581 7.578059 0.000000 44 H 5.572009 4.163240 9.349215 0.000000 45 H 11.632929 9.331850 2.300117 10.314477 0.000000 46 H 8.414608 7.799142 4.763047 7.313980 4.292613 47 H 13.168792 11.199532 4.723378 11.467363 2.457635 48 H 10.448737 9.981482 6.318033 8.882932 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519129431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097387241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000076 -0.000001830 -0.000001116 2 9 0.000000078 -0.000001219 -0.000000401 3 9 -0.000000028 0.000000886 -0.000000270 4 8 -0.000000046 0.000000833 0.000000251 5 7 -0.000000007 -0.000000462 0.000001437 6 7 0.000000094 -0.000000117 -0.000000630 7 7 -0.000000066 0.000000193 0.000001807 8 7 0.000000044 -0.000000449 0.000002659 9 7 -0.000000020 0.000001139 0.000000377 10 6 0.000000022 0.000000063 -0.000000061 11 6 0.000000021 -0.000000207 -0.000000926 12 6 0.000000060 -0.000000702 0.000000675 13 6 0.000000006 0.000000325 -0.000000157 14 6 -0.000000029 0.000000578 -0.000001605 15 6 -0.000000013 -0.000000628 -0.000000891 16 6 0.000000031 -0.000000349 -0.000000242 17 6 -0.000000130 0.000001126 -0.000000033 18 6 0.000000152 -0.000000734 -0.000000740 19 6 -0.000000016 -0.000000180 -0.000000325 20 6 -0.000000011 0.000001376 -0.000000005 21 6 -0.000000003 -0.000000801 0.000001968 22 6 0.000000094 -0.000001541 -0.000001021 23 6 -0.000000082 0.000000728 -0.000000316 24 6 -0.000000037 -0.000000347 -0.000000502 25 6 0.000000033 0.000000233 0.000002655 26 6 -0.000000045 -0.000000749 -0.000000613 27 6 -0.000000014 0.000000416 -0.000000071 28 6 0.000000035 -0.000000425 -0.000000256 29 6 -0.000000171 0.000000839 0.000000044 30 6 -0.000000050 0.000000423 -0.000000054 31 6 -0.000000020 0.000000818 0.000000185 32 1 0.000000045 -0.000000700 -0.000001223 33 1 0.000000047 -0.000000735 0.000000795 34 1 0.000000074 -0.000001327 0.000000436 35 1 -0.000000059 0.000001106 -0.000001379 36 1 -0.000000045 0.000000873 -0.000001666 37 1 -0.000000017 0.000000370 -0.000002264 38 1 -0.000000068 0.000000907 0.000000896 39 1 -0.000000128 0.000001640 0.000000200 40 1 0.000000027 -0.000000693 -0.000000496 41 1 -0.000000120 0.000002033 0.000000098 42 1 0.000000114 -0.000001490 0.000001624 43 1 0.000000147 -0.000002155 -0.000000919 44 1 -0.000000062 0.000000754 0.000003100 45 1 0.000000098 -0.000001409 -0.000000902 46 1 -0.000000003 0.000000829 -0.000000013 47 1 0.000000069 -0.000000745 -0.000000483 48 1 -0.000000074 0.000001509 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000094 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= -2.36D-11 DEPred=-4.18D-11 R= 5.65D-01 Trust test= 5.65D-01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.10626433D-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: 0.56975 0.43025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -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 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.353966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717585 2.594865 2 9 0 -3.548884 -0.960039 1.777148 3 9 0 -6.994217 -0.946782 -1.385127 4 8 0 -0.814732 0.224330 -1.276508 5 7 0 -2.100902 2.015151 0.698652 6 7 0 1.550645 -1.061463 0.252430 7 7 0 -1.835336 2.723426 -0.423128 8 7 0 -3.641119 3.568936 0.632066 9 7 0 8.615217 1.016001 -1.665437 10 6 0 -1.510279 -0.227864 -0.142811 11 6 0 -0.881165 -1.590428 0.278634 12 6 0 -1.349929 0.812081 0.993760 13 6 0 -2.997593 -0.431978 -0.467434 14 6 0 -0.814169 -2.562916 -0.903293 15 6 0 0.483997 -1.421563 0.894138 16 6 0 -3.942757 -0.784142 0.493865 17 6 0 -3.470352 -0.264291 -1.768850 18 6 0 2.651110 -0.991320 1.079926 19 6 0 -5.287147 -0.962657 0.219552 20 6 0 -4.810681 -0.434015 -2.097303 21 6 0 -3.184563 2.525715 1.303068 22 6 0 2.406354 -1.310032 2.386946 23 6 0 -5.698077 -0.780118 -1.091665 24 6 0 3.944756 -0.575511 0.504435 25 6 0 -2.785588 3.642713 -0.415861 26 6 0 5.143237 -0.716542 1.213986 27 6 0 3.977279 -0.024070 -0.781760 28 6 0 6.345939 -0.307041 0.661190 29 6 0 5.175266 0.386841 -1.344813 30 6 0 6.365644 0.248584 -0.623062 31 6 0 7.609875 0.672949 -1.200404 32 1 0 -1.538168 -2.008874 1.046687 33 1 0 -0.293301 1.071693 1.084125 34 1 0 -1.708869 0.423954 1.946041 35 1 0 -0.148188 -2.172049 -1.673121 36 1 0 -1.807146 -2.710101 -1.334758 37 1 0 -0.434972 -3.531403 -0.568739 38 1 0 -0.996062 1.174845 -1.371532 39 1 0 -2.754130 -0.000371 -2.537222 40 1 0 -5.985245 -1.232228 1.001566 41 1 0 -5.166318 -0.301493 -3.111713 42 1 0 -3.592543 2.113103 2.214422 43 1 0 3.089858 -1.315474 3.222838 44 1 0 -2.856103 4.391344 -1.191431 45 1 0 5.145770 -1.161722 2.202977 46 1 0 3.049080 0.078158 -1.331582 47 1 0 7.270712 -0.420683 1.215328 48 1 0 5.193848 0.815746 -2.340315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605626 4.266513 6.290416 0.000000 5 N 5.066103 3.480167 6.087669 2.960157 0.000000 6 N 2.560480 5.323556 8.701115 3.096114 4.795671 7 N 5.960102 4.620105 6.403898 2.831143 1.352985 8 N 7.148104 4.672401 5.975285 4.776767 2.188824 9 N 9.352005 12.795369 15.734850 9.471111 11.019184 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124046 6.368028 2.390864 3.829409 12 C 3.657724 2.930787 6.372651 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418724 2.855214 14 C 3.924686 4.151222 6.406016 2.812122 5.018028 15 C 1.746906 4.154135 7.832251 3.017842 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357143 17 C 6.243276 3.614462 3.609800 2.744717 3.627646 18 C 2.535912 6.239153 9.955441 4.363789 5.636121 19 C 6.532827 2.334024 2.342933 4.863088 4.387372 20 C 7.389340 4.108552 2.353285 4.132158 4.599856 21 C 5.930201 3.536659 5.813612 4.191263 1.341758 22 C 1.716892 5.996599 10.135640 5.113762 5.850002 23 C 7.487788 3.589080 1.339357 4.989002 4.894735 24 C 3.983820 7.610670 11.107179 5.144340 6.580215 25 C 7.092854 5.155311 6.302023 4.038605 2.088036 26 C 4.711249 8.713748 12.414756 6.525733 7.759205 27 C 4.967388 8.004198 11.026748 4.823883 6.579843 28 C 6.084897 9.978942 13.511345 7.437220 8.760314 29 C 6.286412 9.363307 12.242405 5.992591 7.731091 30 C 6.763060 10.272276 13.434862 7.210089 8.749291 31 C 8.194840 11.664063 14.694799 8.436886 9.985345 32 H 2.779297 2.382562 6.067143 3.302696 4.078060 33 H 3.339777 3.899620 7.421167 2.561739 2.075120 34 H 3.325778 2.308596 6.396132 3.350247 2.059509 35 H 4.385403 4.993802 6.960771 2.518773 5.193365 36 H 4.793112 3.972446 5.478826 3.098252 5.152578 37 H 3.834859 4.670283 7.097214 3.840662 5.928394 38 H 5.210815 4.581356 6.362338 0.972311 2.492478 39 H 6.448015 4.490700 4.494592 2.324038 3.867805 40 H 6.939634 2.571278 2.606877 5.834843 5.072016 41 H 8.342149 5.191410 2.595903 4.751922 5.411330 42 H 5.804310 3.104403 5.821601 4.844615 2.128884 43 H 2.454333 6.803620 11.093144 6.153125 6.663976 44 H 8.041778 6.158710 6.757003 4.640953 3.128744 45 H 4.446546 8.707411 12.660962 7.039570 8.054177 46 H 4.890842 7.367169 10.095601 3.866968 5.864819 47 H 6.788564 10.847590 14.509560 8.485263 9.696772 48 H 7.106885 9.825593 12.351834 6.130619 7.992951 6 7 8 9 10 6 N 0.000000 7 N 5.123146 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661739 12.728463 0.000000 10 C 3.196929 2.982339 4.422284 10.314613 0.000000 11 C 2.488813 4.473505 5.861851 10.037637 1.558840 12 C 3.531722 2.428256 3.602863 10.315863 1.548867 13 C 4.647679 3.362941 4.198849 11.763894 1.535951 14 C 3.030248 5.405437 6.924491 10.114487 2.552522 15 C 1.295839 4.929039 6.479996 8.866221 2.545058 16 C 5.505694 4.193463 4.365704 12.868792 2.575219 17 C 5.470966 3.662062 4.526277 12.153634 2.547002 18 C 1.378657 6.015539 7.783872 6.865633 4.403988 19 C 6.838584 5.090701 4.838895 14.168415 3.864707 20 C 6.810389 4.650265 4.984068 13.510876 3.841248 21 C 6.032734 2.199831 1.321740 12.260753 3.532137 22 C 2.313047 6.492859 7.965918 7.770600 4.786519 23 C 7.377649 5.257616 5.110439 14.436953 4.329314 24 C 2.455896 6.719585 8.645128 5.390219 5.504289 25 C 6.432635 1.322165 1.354816 11.766028 4.084401 26 C 3.735007 7.950723 9.791264 4.831918 6.808008 27 C 2.834482 6.439243 8.540994 4.834573 5.528389 28 C 4.871456 8.791629 10.712860 3.509025 7.897648 29 C 4.217422 7.446991 9.579270 3.511681 6.820497 30 C 5.066254 8.568599 10.617693 2.595390 7.904923 31 C 6.467857 9.696423 11.761358 1.159592 9.225354 32 H 3.327041 4.964204 5.975472 10.936029 2.141887 33 H 2.939763 2.716230 4.201008 9.323351 2.162234 34 H 3.962223 3.304016 3.918039 10.953540 2.197181 35 H 2.797710 5.326784 7.104461 9.325287 2.824358 36 H 4.063487 5.509544 6.830678 11.073339 2.769543 37 H 3.273774 6.411326 7.882647 10.187618 3.500153 38 H 3.758196 2.000488 4.091748 9.617083 1.934365 39 H 5.238240 3.568283 4.855006 11.447928 2.707789 40 H 7.574959 5.907511 5.355617 15.011360 4.726909 41 H 7.550669 5.241571 5.596635 13.919705 4.710246 42 H 6.354499 3.227528 2.150735 12.856373 3.920778 43 H 3.355149 7.339163 8.710661 7.736964 5.802737 44 H 7.158021 2.101002 2.148895 11.966988 4.924219 45 H 4.091407 8.409913 10.102292 5.634197 7.118834 46 H 2.460312 5.628521 7.797448 5.654458 4.721713 47 H 5.835832 9.771902 11.632941 3.488634 8.887492 48 H 4.849656 7.531552 9.719658 3.493039 7.131862 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860590 4.490288 17 C 3.557348 3.645104 1.394742 3.617758 4.905881 18 C 3.671235 4.389532 5.883455 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881510 5.828530 20 C 4.735342 4.804604 2.437983 4.682946 6.160973 21 C 4.826773 2.529446 3.452184 6.031663 5.404310 22 C 3.915531 4.533650 6.174229 4.771495 2.436466 23 C 5.073161 5.078433 2.793470 5.202538 6.524792 24 C 4.936654 5.495320 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080528 6.529465 6.168726 26 C 6.158894 6.674308 8.317527 6.586551 4.723121 27 C 5.213674 5.677214 6.993857 5.423882 4.118816 28 C 7.350134 7.783921 9.412279 7.668359 5.971498 29 C 6.574612 6.944632 8.260501 6.690990 5.503747 30 C 7.530688 7.903272 9.389228 7.715749 6.299608 31 C 8.911127 9.225605 10.690018 9.029043 7.717008 32 H 1.093918 2.827724 2.628514 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175107 2.618514 34 H 2.742822 1.089183 2.866756 4.223811 3.053046 35 H 2.164459 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418972 2.721287 3.771365 3.750357 39 H 3.737021 3.885832 2.128282 3.605524 4.927422 40 H 5.167453 5.066105 3.424095 5.669148 6.472904 41 H 5.614120 5.714873 3.422368 5.378880 7.016229 42 H 4.981465 2.865658 3.744830 6.269343 5.554745 43 H 4.951057 5.404349 7.173266 5.815712 3.496371 44 H 6.468622 4.455867 4.879408 7.253568 7.021094 45 H 6.341201 6.895811 8.601046 6.865358 4.848990 46 H 4.563310 5.029625 6.129375 4.699297 3.712498 47 H 8.288474 8.711156 10.405283 8.628037 6.867636 48 H 7.039485 7.344187 8.494952 7.041070 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490676 4.159626 6.817214 4.214688 4.792366 22 C 6.646166 7.273231 1.367401 8.000513 8.541749 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761992 1.475671 9.244408 9.134919 25 C 4.665156 4.190961 7.298584 5.279297 4.852623 26 C 9.114737 9.126651 2.510810 10.480571 10.494042 27 C 8.058034 7.516600 2.481969 9.365530 8.895333 28 C 10.301112 10.112690 3.780917 11.659913 11.493284 29 C 9.374982 8.680466 3.761655 10.664448 10.047844 30 C 10.420038 9.915780 4.270280 11.745835 11.293784 31 C 11.766774 11.134315 5.706053 13.077639 12.502000 32 H 2.754565 3.834600 4.311215 3.979141 4.803560 33 H 4.136552 4.474145 3.595219 5.461187 5.726723 34 H 2.925503 4.168563 4.665037 4.208031 5.167782 35 H 4.584853 3.832164 4.099934 5.608363 4.993950 36 H 3.407935 2.989428 5.353593 4.192833 3.844902 37 H 4.580516 4.618205 4.323659 5.546481 5.574688 38 H 4.000044 2.889825 4.899365 5.051126 4.203153 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387772 4.640409 7.064540 4.038748 5.153896 43 H 7.562228 8.310133 2.211255 8.906089 9.565531 44 H 5.550378 4.731348 8.028794 6.046997 5.284417 45 H 9.255537 9.529867 2.741096 10.621645 10.869815 46 H 7.277472 6.543047 2.667870 8.542949 7.913563 47 H 11.242531 11.149002 4.656681 12.608930 12.527320 48 H 9.698958 8.749938 4.629152 10.934665 10.085215 21 22 23 24 25 21 C 0.000000 22 C 6.866301 0.000000 23 C 4.793853 8.835346 0.000000 24 C 7.815537 2.539695 9.776176 0.000000 25 C 2.088440 7.703354 5.338607 7.996117 0.000000 26 C 8.937137 3.036214 11.083959 1.399895 9.193790 27 C 7.882886 3.763271 9.709797 1.399801 7.701659 28 C 9.963282 4.416396 12.180091 2.421224 10.007267 29 C 9.026228 4.946947 10.938713 2.420743 8.650945 30 C 10.005087 5.212045 12.116566 2.794831 9.762587 31 C 11.234768 6.624041 13.387486 4.230629 10.839772 32 H 4.831029 4.224207 4.836034 5.693069 5.969551 33 H 3.243688 3.828588 6.113499 4.583716 3.882216 34 H 2.647355 4.487333 5.156668 5.919513 4.135011 35 H 6.336108 4.873695 5.751246 4.903354 6.507537 36 H 6.022389 5.793518 4.350089 6.404958 6.493071 37 H 6.910325 4.663014 5.961819 5.391755 7.550941 38 H 3.710508 5.645990 5.099917 5.567287 3.194696 39 H 4.616731 7.252119 3.371122 7.379535 4.215830 40 H 4.696472 8.505543 2.160668 9.964102 6.000996 41 H 5.604529 9.412638 2.142998 9.806288 5.337813 42 H 1.080399 6.909007 4.871778 8.183128 3.147900 43 H 7.603198 1.079780 9.804557 2.944166 8.505565 44 H 3.132249 8.544233 5.901761 8.590536 1.080246 45 H 9.154315 2.749590 11.339722 2.161278 9.635733 46 H 7.196542 4.020898 8.792436 2.144873 6.898402 47 H 10.862861 5.081891 13.177287 3.404603 10.968188 48 H 9.294945 5.885240 11.078806 3.404178 8.681398 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140263 8.074899 7.518572 8.387755 33 H 5.724560 4.787492 6.794063 6.022789 6.923406 34 H 6.984839 6.322492 8.189330 7.630361 8.475188 35 H 6.201053 4.735802 7.148493 5.915646 7.027951 36 H 7.666693 6.401574 8.731054 7.638404 8.720942 37 H 6.497535 5.640455 7.608547 6.886922 7.780722 38 H 6.924827 5.149694 7.760987 6.221491 7.457405 39 H 8.772278 6.956585 9.650655 8.027894 9.321817 40 H 11.142448 10.192732 12.370526 11.518849 12.544986 41 H 11.187978 9.439863 12.114739 10.513995 11.810255 42 H 9.236969 8.417055 10.346161 9.618867 10.521086 43 H 2.934377 4.300238 4.263923 5.301909 5.288478 44 H 9.791117 8.146093 10.496886 8.975659 10.125519 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236398 3.322798 0.000000 34 H 9.838755 2.599351 1.779409 0.000000 35 H 8.276775 3.058763 4.259733 4.719458 0.000000 36 H 10.007165 2.497068 4.737583 4.538237 1.776550 37 H 9.099183 2.478859 4.892905 4.857137 1.774753 38 H 8.622258 4.034567 2.556319 3.475374 3.465768 39 H 10.471534 4.284513 4.507678 4.623015 3.500541 40 H 13.903440 4.514610 6.141099 4.682133 6.489102 41 H 12.955066 5.776756 6.575484 6.169368 5.545282 42 H 11.799544 4.751289 3.639657 2.544304 6.733432 43 H 6.629438 5.160917 4.660303 5.261521 5.932038 44 H 11.106901 6.907164 4.771394 5.186527 7.116387 45 H 4.584848 6.835913 5.985270 7.040345 6.638591 46 H 4.601286 5.572675 4.241964 5.787958 3.924615 47 H 2.673354 8.952495 7.710946 9.048769 8.151717 48 H 2.675252 8.048000 6.473106 8.134731 6.157063 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807086 0.000000 39 H 3.112127 4.660644 2.414699 0.000000 40 H 5.009893 6.209476 6.026404 4.947787 0.000000 41 H 4.499222 6.267748 4.753824 2.497872 4.296041 42 H 6.248810 7.041072 4.525606 5.267621 4.288040 43 H 6.833543 5.631237 6.633602 8.310234 9.343365 44 H 7.179929 8.307800 3.719954 4.594422 6.798921 45 H 7.953369 6.666520 7.480559 9.285830 11.195885 46 H 5.599761 5.074394 4.191359 5.927645 9.422298 47 H 9.703189 8.499238 8.807786 10.712411 13.282496 48 H 7.902953 7.329380 6.275546 7.992194 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055969 0.000000 43 H 10.455579 7.578029 0.000000 44 H 5.572010 4.163240 9.349225 0.000000 45 H 11.632931 9.331812 2.300115 10.314482 0.000000 46 H 8.414616 7.799122 4.763047 7.313987 4.292612 47 H 13.168796 11.199489 4.723377 11.467366 2.457635 48 H 10.448747 9.981454 6.318034 8.882936 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522111503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100369375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2774 2536. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000130 -0.000001653 -0.000001043 2 9 0.000000111 -0.000001249 -0.000000449 3 9 -0.000000094 0.000000880 -0.000000309 4 8 -0.000000147 0.000000839 0.000000187 5 7 0.000000018 -0.000000499 0.000001609 6 7 -0.000000060 -0.000000254 -0.000000770 7 7 0.000000153 0.000000428 0.000002184 8 7 -0.000000083 -0.000000440 0.000002595 9 7 0.000000002 0.000001130 0.000000343 10 6 -0.000000002 0.000000139 -0.000000013 11 6 0.000000082 -0.000000316 -0.000000900 12 6 -0.000000006 -0.000000649 0.000000622 13 6 -0.000000027 0.000000226 -0.000000017 14 6 -0.000000048 0.000000606 -0.000001581 15 6 0.000000027 -0.000000581 -0.000000972 16 6 0.000000087 -0.000000338 -0.000000402 17 6 -0.000000106 0.000001193 0.000000006 18 6 0.000000074 -0.000000641 -0.000000613 19 6 -0.000000019 -0.000000227 -0.000000378 20 6 -0.000000037 0.000001415 -0.000000046 21 6 -0.000000027 -0.000001020 0.000001697 22 6 0.000000081 -0.000001674 -0.000000916 23 6 -0.000000009 0.000000667 -0.000000131 24 6 -0.000000015 -0.000000322 -0.000000473 25 6 -0.000000023 0.000000232 0.000002512 26 6 0.000000110 -0.000000817 -0.000000587 27 6 0.000000014 0.000000545 -0.000000157 28 6 0.000000095 -0.000000373 -0.000000558 29 6 0.000000076 0.000000903 0.000000137 30 6 0.000000055 0.000000427 -0.000000038 31 6 -0.000000353 0.000000698 0.000000351 32 1 0.000000029 -0.000000699 -0.000001205 33 1 0.000000028 -0.000000748 0.000000789 34 1 0.000000091 -0.000001316 0.000000421 35 1 -0.000000069 0.000001089 -0.000001384 36 1 -0.000000046 0.000000870 -0.000001668 37 1 -0.000000015 0.000000360 -0.000002269 38 1 -0.000000005 0.000000888 0.000000898 39 1 -0.000000087 0.000001730 0.000000199 40 1 0.000000060 -0.000000730 -0.000000510 41 1 -0.000000136 0.000002070 0.000000074 42 1 0.000000075 -0.000001543 0.000001574 43 1 0.000000141 -0.000002184 -0.000000934 44 1 -0.000000041 0.000000806 0.000003127 45 1 0.000000093 -0.000001472 -0.000000916 46 1 -0.000000065 0.000000892 -0.000000007 47 1 0.000000000 -0.000000822 -0.000000517 48 1 -0.000000117 0.000001533 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000095 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= -8.64D-12 DEPred=-1.35D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.26269049D-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: 0.63498 0.36502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 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1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 -0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 -0.00000 0.00000 0.00000 2.10615 A73 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0.00002 0.00002 -0.74459 D7 1.37090 0.00000 0.00000 0.00002 0.00002 1.37093 D8 3.03571 -0.00000 -0.00000 -0.00000 -0.00000 3.03570 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 -0.00000 -0.00000 -0.00002 -0.00002 -1.03268 D11 1.05084 -0.00000 -0.00000 -0.00002 -0.00002 1.05082 D12 3.11659 -0.00000 -0.00000 -0.00002 -0.00002 3.11657 D13 1.96419 -0.00000 -0.00001 -0.00002 -0.00003 1.96416 D14 -2.23549 -0.00000 -0.00001 -0.00002 -0.00003 -2.23552 D15 -0.16974 -0.00000 -0.00001 -0.00002 -0.00003 -0.16977 D16 -0.01783 0.00000 -0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00000 0.00000 -3.02674 D19 0.11944 -0.00000 0.00000 0.00000 0.00001 0.11945 D20 -0.00581 0.00000 0.00000 -0.00000 0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 -0.00000 -0.00000 -0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 -0.00000 0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 -0.00000 -0.00000 -0.00001 -0.00001 -0.90487 D31 1.26215 -0.00000 -0.00000 -0.00001 -0.00001 1.26214 D32 -2.97464 -0.00000 -0.00000 -0.00001 -0.00001 -2.97465 D33 -2.97529 -0.00000 -0.00000 -0.00001 -0.00001 -2.97530 D34 -0.80827 -0.00000 -0.00000 -0.00001 -0.00001 -0.80829 D35 1.23812 -0.00000 -0.00000 -0.00001 -0.00001 1.23811 D36 1.19094 -0.00000 -0.00000 -0.00001 -0.00001 1.19093 D37 -2.92523 -0.00000 -0.00000 -0.00001 -0.00001 -2.92524 D38 -0.87884 -0.00000 -0.00000 -0.00001 -0.00001 -0.87885 D39 1.23647 -0.00000 -0.00000 -0.00001 -0.00001 1.23646 D40 -0.84735 -0.00000 -0.00000 -0.00001 -0.00001 -0.84736 D41 -2.95359 -0.00000 -0.00000 -0.00001 -0.00001 -2.95360 D42 -2.99250 0.00000 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3.13823 D78 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 -0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 -0.00000 -0.00000 -3.13672 D81 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 -0.00000 -0.00001 -0.00001 -3.12285 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93289 0.00000 0.00000 -0.00003 -0.00003 -2.93292 D90 0.21053 0.00000 0.00000 -0.00003 -0.00003 0.21050 D91 0.22428 -0.00000 0.00000 -0.00003 -0.00003 0.22425 D92 -2.91548 -0.00000 0.00000 -0.00004 -0.00003 -2.91551 D93 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D94 0.00081 0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 -0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 0.00000 0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000033 0.000004 NO Predicted change in Energy=-4.971791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717565 2.594875 2 9 0 -3.548891 -0.960088 1.777136 3 9 0 -6.994207 -0.946791 -1.385158 4 8 0 -0.814729 0.224348 -1.276486 5 7 0 -2.100917 2.015152 0.698672 6 7 0 1.550647 -1.061456 0.252434 7 7 0 -1.835316 2.723446 -0.423087 8 7 0 -3.641143 3.568927 0.632055 9 7 0 8.615219 1.015963 -1.665474 10 6 0 -1.510281 -0.227857 -0.142796 11 6 0 -0.881162 -1.590421 0.278645 12 6 0 -1.349949 0.812080 0.993783 13 6 0 -2.997592 -0.431976 -0.467432 14 6 0 -0.814167 -2.562906 -0.903285 15 6 0 0.484000 -1.421552 0.894146 16 6 0 -3.942759 -0.784168 0.493854 17 6 0 -3.470346 -0.264263 -1.768847 18 6 0 2.651115 -0.991310 1.079929 19 6 0 -5.287145 -0.962688 0.219531 20 6 0 -4.810671 -0.433990 -2.097310 21 6 0 -3.184605 2.525698 1.303056 22 6 0 2.406359 -1.310017 2.386950 23 6 0 -5.698070 -0.780123 -1.091685 24 6 0 3.944760 -0.575508 0.504432 25 6 0 -2.785576 3.642726 -0.415842 26 6 0 5.143238 -0.716506 1.213993 27 6 0 3.977286 -0.024109 -0.781782 28 6 0 6.345941 -0.307016 0.661189 29 6 0 5.175272 0.386791 -1.344843 30 6 0 6.365648 0.248566 -0.623082 31 6 0 7.609878 0.672919 -1.200433 32 1 0 -1.538163 -2.008870 1.046698 33 1 0 -0.293323 1.071693 1.084168 34 1 0 -1.708903 0.423946 1.946056 35 1 0 -0.148190 -2.172034 -1.673114 36 1 0 -1.807144 -2.710095 -1.334746 37 1 0 -0.434963 -3.531392 -0.568734 38 1 0 -0.996045 1.174867 -1.371495 39 1 0 -2.754122 -0.000320 -2.537209 40 1 0 -5.985245 -1.232283 1.001535 41 1 0 -5.166304 -0.301447 -3.111719 42 1 0 -3.592613 2.113069 2.214389 43 1 0 3.089866 -1.315462 3.222841 44 1 0 -2.856067 4.391369 -1.191402 45 1 0 5.145771 -1.161651 2.203000 46 1 0 3.049088 0.078094 -1.331611 47 1 0 7.270711 -0.420633 1.215335 48 1 0 5.193855 0.815663 -2.340359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742512 4.676589 0.000000 4 O 4.605615 4.266513 6.290415 0.000000 5 N 5.066097 3.480196 6.087671 2.960153 0.000000 6 N 2.560480 5.323559 8.701114 3.096109 4.795682 7 N 5.960080 4.620146 6.403934 2.831144 1.352985 8 N 7.148107 4.672441 5.975274 4.776751 2.188824 9 N 9.352007 12.795387 15.734839 9.471108 11.019217 10 C 3.850969 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124031 6.368030 2.390864 3.829410 12 C 3.657718 2.930797 6.372648 2.405413 1.448594 13 C 5.008646 2.370848 4.132818 2.418723 2.855216 14 C 3.924690 4.151193 6.406007 2.812127 5.018028 15 C 1.746907 4.154134 7.832254 3.017835 4.304758 16 C 5.227051 1.353844 3.587265 3.733066 3.357160 17 C 6.243282 3.614462 3.609800 2.744715 3.627632 18 C 2.535912 6.239162 9.955444 4.363781 5.636131 19 C 6.532836 2.334025 2.342934 4.863088 4.387386 20 C 7.389349 4.108552 2.353286 4.132156 4.599845 21 C 5.930211 3.536688 5.813582 4.191248 1.341758 22 C 1.716892 5.996610 10.135649 5.113751 5.850007 23 C 7.487798 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610682 11.107177 5.144334 6.580233 25 C 7.092841 5.155356 6.302049 4.038595 2.088036 26 C 4.711249 8.713758 12.414757 6.525723 7.759208 27 C 4.967390 8.004214 11.026742 4.823885 6.579884 28 C 6.084898 9.978954 13.511343 7.437212 8.760324 29 C 6.286414 9.363325 12.242396 5.992593 7.731134 30 C 6.763062 10.272291 13.434856 7.210085 8.749319 31 C 8.194841 11.664079 14.694790 8.436883 9.985376 32 H 2.779299 2.382542 6.067153 3.302697 4.078059 33 H 3.339755 3.899624 7.421165 2.561746 2.075119 34 H 3.325788 2.308601 6.396120 3.350248 2.059510 35 H 4.385408 4.993777 6.960753 2.518777 5.193365 36 H 4.793115 3.972407 5.478814 3.098263 5.152577 37 H 3.834867 4.670252 7.097210 3.840666 5.928395 38 H 5.210791 4.581368 6.362356 0.972311 2.492471 39 H 6.448019 4.490700 4.494591 2.324036 3.867781 40 H 6.939643 2.571278 2.606878 5.834842 5.072037 41 H 8.342159 5.191410 2.595902 4.751921 5.411313 42 H 5.804334 3.104416 5.821540 4.844597 2.128883 43 H 2.454332 6.803634 11.093155 6.153114 6.663981 44 H 8.041759 6.158760 6.757048 4.640945 3.128744 45 H 4.446546 8.707418 12.660968 7.039558 8.054165 46 H 4.890844 7.367188 10.095594 3.866977 5.864878 47 H 6.788565 10.847600 14.509559 8.485253 9.696773 48 H 7.106887 9.825613 12.351822 6.130625 7.993009 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967011 2.255920 0.000000 9 N 7.609351 10.661741 12.728499 0.000000 10 C 3.196932 2.982348 4.422277 10.314621 0.000000 11 C 2.488813 4.473509 5.861848 10.037634 1.558840 12 C 3.531741 2.428255 3.602863 10.315900 1.548867 13 C 4.647680 3.362966 4.198840 11.763895 1.535951 14 C 3.030244 5.405446 6.924481 10.114472 2.552522 15 C 1.295839 4.929031 6.479999 8.866220 2.545057 16 C 5.505695 4.193501 4.365720 12.868799 2.575219 17 C 5.470966 3.662075 4.526240 12.153623 2.547002 18 C 1.378657 6.015524 7.783884 6.865634 4.403990 19 C 6.838585 5.090743 4.838909 14.168417 3.864707 20 C 6.810388 4.650286 4.984031 13.510862 3.841248 21 C 6.032752 2.199831 1.321740 12.260804 3.532126 22 C 2.313046 6.492838 7.965930 7.770603 4.786519 23 C 7.377649 5.257650 5.110427 14.436946 4.329314 24 C 2.455896 6.719573 8.645146 5.390219 5.504293 25 C 6.432631 1.322165 1.354817 11.766035 4.084402 26 C 3.735009 7.950693 9.791269 4.831918 6.808008 27 C 2.834478 6.439259 8.541036 4.834573 5.528400 28 C 4.871457 8.791605 10.712872 3.509025 7.897650 29 C 4.217418 7.447008 9.579315 3.511681 6.820508 30 C 5.066253 8.568596 10.617723 2.595390 7.904930 31 C 6.467856 9.696423 11.761392 1.159592 9.225361 32 H 3.327041 4.964211 5.975473 10.936026 2.141888 33 H 2.939784 2.716219 4.201010 9.323398 2.162235 34 H 3.962252 3.304016 3.918043 10.953590 2.197181 35 H 2.797708 5.326789 7.104447 9.325273 2.824356 36 H 4.063485 5.509562 6.830664 11.073326 2.769544 37 H 3.273767 6.411333 7.882640 10.187594 3.500153 38 H 3.758181 2.000487 4.091733 9.617072 1.934366 39 H 5.238240 3.568279 4.854953 11.447911 2.707789 40 H 7.574959 5.907558 5.355646 15.011366 4.726909 41 H 7.550667 5.241584 5.596584 13.919684 4.710246 42 H 6.354527 3.227528 2.150735 12.856444 3.920761 43 H 3.355150 7.339141 8.710678 7.736969 5.802737 44 H 7.158010 2.101002 2.148895 11.966977 4.924223 45 H 4.091413 8.409869 10.102282 5.634196 7.118832 46 H 2.460305 5.628561 7.797505 5.654457 4.721730 47 H 5.835835 9.771867 11.632943 3.488634 8.887492 48 H 4.849652 7.531588 9.719717 3.493039 7.131877 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908511 3.081911 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173284 3.085547 1.393359 3.860569 4.490288 17 C 3.557357 3.645096 1.394742 3.617768 4.905885 18 C 3.671235 4.389549 5.883457 4.290830 2.217207 19 C 4.450868 4.387572 2.448597 4.881491 5.828532 20 C 4.735349 4.804596 2.437983 4.682951 6.160977 21 C 4.826769 2.529446 3.452164 6.031650 5.404318 22 C 3.915530 4.533659 6.174232 4.771495 2.436466 23 C 5.073163 5.078429 2.793471 5.202530 6.524795 24 C 4.936654 5.495344 7.011517 5.345914 3.583926 25 C 5.612034 3.472840 4.080540 6.529465 6.168720 26 C 6.158896 6.674320 8.317527 6.586557 4.723123 27 C 5.213670 5.677259 6.993861 5.423861 4.118813 28 C 7.350135 7.783939 9.412279 7.668360 5.971499 29 C 6.574608 6.944678 8.260504 6.690968 5.503745 30 C 7.530687 7.903305 9.389229 7.715738 6.299608 31 C 8.911125 9.225640 10.690019 9.029030 7.717007 32 H 1.093918 2.827717 2.628520 2.152571 2.111246 33 H 2.842758 1.091800 3.461438 4.175111 2.618513 34 H 2.742825 1.089183 2.866748 4.223811 3.053064 35 H 2.164460 4.178697 3.549727 1.090386 2.748402 36 H 2.171207 4.246974 2.712789 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726891 38 H 3.222263 2.418967 2.721299 3.771372 3.750341 39 H 3.737035 3.885821 2.128282 3.605548 4.927427 40 H 5.167445 5.066108 3.424094 5.669122 6.472904 41 H 5.614130 5.714863 3.422368 5.378892 7.016234 42 H 4.981457 2.865658 3.744792 6.269322 5.554761 43 H 4.951056 5.404358 7.173270 5.815711 3.496371 44 H 6.468625 4.455866 4.879429 7.253572 7.021084 45 H 6.341207 6.895810 8.601046 6.865375 4.848995 46 H 4.563303 5.029684 6.129381 4.699264 3.712494 47 H 8.288476 8.711168 10.405282 8.628043 6.867638 48 H 7.039479 7.344242 8.494956 7.041039 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623108 6.790905 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755000 1.390384 8.129188 2.423695 0.000000 21 C 3.490676 4.159581 6.817239 4.214681 4.792319 22 C 6.646174 7.273233 1.367401 8.000522 8.541753 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890285 7.761988 1.475671 9.244412 9.134914 25 C 4.665191 4.190954 7.298576 5.279336 4.852623 26 C 9.114742 9.126647 2.510811 10.480575 10.494039 27 C 8.058042 7.516594 2.481969 9.365534 8.895325 28 C 10.301117 10.112684 3.780918 11.659916 11.493277 29 C 9.374990 8.680458 3.761655 10.664452 10.047833 30 C 10.420045 9.915772 4.270280 11.745838 11.293774 31 C 11.766780 11.134305 5.706053 13.077642 12.501987 32 H 2.754562 3.834616 4.311216 3.979142 4.803576 33 H 4.136553 4.474142 3.595234 5.461187 5.726719 34 H 2.925498 4.168551 4.665070 4.208024 5.167768 35 H 4.584831 3.832163 4.099934 5.608341 4.993944 36 H 3.407906 2.989444 5.353591 4.192806 3.844911 37 H 4.580498 4.618219 4.323654 5.546465 5.574699 38 H 4.000059 2.889836 4.899344 5.051143 4.203166 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.837999 2.163553 8.897070 3.398392 1.083083 42 H 3.387746 4.640348 7.064581 4.038710 5.153826 43 H 7.562238 8.310135 2.211255 8.906101 9.565536 44 H 5.550421 4.731352 8.028775 6.047049 5.284433 45 H 9.255541 9.529866 2.741098 10.621651 10.869816 46 H 7.277482 6.543042 2.667870 8.542953 7.913554 47 H 11.242535 11.148996 4.656681 12.608934 12.527314 48 H 9.698966 8.749929 4.629152 10.934667 10.085200 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 4.793823 8.835353 0.000000 24 C 7.815569 2.539696 9.776176 0.000000 25 C 2.088440 7.703343 5.338631 7.996113 0.000000 26 C 8.937158 3.036213 11.083959 1.399896 9.193767 27 C 7.882940 3.763274 9.709794 1.399801 7.701680 28 C 9.963311 4.416397 12.180089 2.421225 10.007250 29 C 9.026285 4.946950 10.938708 2.420743 8.650968 30 C 10.005132 5.212048 12.116562 2.794832 9.762590 31 C 11.234817 6.624044 13.387480 4.230629 10.839778 32 H 4.831025 4.224208 4.836044 5.693068 5.969556 33 H 3.243695 3.828586 6.113497 4.583744 3.882211 34 H 2.647359 4.487360 5.156656 5.919552 4.135013 35 H 6.336094 4.873697 5.751230 4.903350 6.507532 36 H 6.022368 5.793518 4.350077 6.404953 6.493076 37 H 6.910316 4.663013 5.961815 5.391744 7.550941 38 H 3.710493 5.645964 5.099933 5.567267 3.194686 39 H 4.616678 7.252118 3.371122 7.379528 4.215800 40 H 4.696479 8.505553 2.160668 9.964109 6.001045 41 H 5.604473 9.412641 2.142998 9.806281 5.337801 42 H 1.080399 6.909050 4.871718 8.183178 3.147900 43 H 7.603227 1.079780 9.804567 2.944168 8.505554 44 H 3.132249 8.544211 5.901801 8.590517 1.080246 45 H 9.154322 2.749587 11.339726 2.161279 9.635695 46 H 7.196607 4.020902 8.792432 2.144873 6.898444 47 H 10.862882 5.081890 13.177285 3.404603 10.968160 48 H 9.295014 5.885244 11.078797 3.404178 8.681438 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140260 8.074901 7.518569 8.387754 33 H 5.724571 4.787551 6.794083 6.022849 6.923448 34 H 6.984868 6.322546 8.189365 7.630417 8.475235 35 H 6.201061 4.735779 7.148496 5.915623 7.027941 36 H 7.666699 6.401555 8.731055 7.638385 8.720932 37 H 6.497540 5.640422 7.608545 6.886889 7.780703 38 H 6.924798 5.149691 7.760962 6.221488 7.457390 39 H 8.772270 6.956575 9.650645 8.027881 9.321803 40 H 11.142455 10.192738 12.370533 11.518855 12.544993 41 H 11.187972 9.439850 12.114728 10.513977 11.810239 42 H 9.237012 8.417122 10.346212 9.618939 10.521149 43 H 2.934375 4.300245 4.263924 5.301917 5.288483 44 H 9.791078 8.146100 10.496851 8.975667 10.125505 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084125 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236443 3.322786 0.000000 34 H 9.838804 2.599344 1.779409 0.000000 35 H 8.276762 3.058763 4.259746 4.719463 0.000000 36 H 10.007153 2.497067 4.737586 4.538229 1.776550 37 H 9.099161 2.478860 4.892907 4.857138 1.774753 38 H 8.622245 4.034567 2.556314 3.475370 3.465773 39 H 10.471519 4.284533 4.507673 4.623003 3.500554 40 H 13.903446 4.514605 6.141100 4.682127 6.489075 41 H 12.955046 5.776775 6.575479 6.169352 5.545282 42 H 11.799612 4.751279 3.639668 2.544309 6.733413 43 H 6.629444 5.160917 4.660300 5.261549 5.932040 44 H 11.106888 6.907173 4.771386 5.186529 7.116383 45 H 4.584847 6.835919 5.985261 7.040362 6.638611 46 H 4.601286 5.572670 4.242044 5.788021 3.924575 47 H 2.673355 8.952497 7.710957 9.048798 8.151726 48 H 2.675251 8.047995 6.473180 8.134794 6.157028 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968899 4.807089 0.000000 39 H 3.112164 4.660671 2.414703 0.000000 40 H 5.009857 6.209450 6.026422 4.947787 0.000000 41 H 4.499242 6.267767 4.753835 2.497872 4.296042 42 H 6.248774 7.041056 4.525589 5.267558 4.288016 43 H 6.833542 5.631235 6.633575 8.310232 9.343380 44 H 7.179943 8.307804 3.719947 4.594402 6.798984 45 H 7.953386 6.666541 7.480523 9.285826 11.195893 46 H 5.599731 5.074345 4.191372 5.927635 9.422305 47 H 9.703195 8.499244 8.807756 10.712400 13.282502 48 H 7.902924 7.329334 6.275555 7.992178 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055891 0.000000 43 H 10.455583 7.578082 0.000000 44 H 5.572014 4.163240 9.349202 0.000000 45 H 11.632931 9.331843 2.300104 10.314428 0.000000 46 H 8.414601 7.799195 4.763055 7.314018 4.292613 47 H 13.168787 11.199535 4.723375 11.467319 2.457633 48 H 10.448724 9.981534 6.318042 8.882963 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516029488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7094287420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000078 -0.000001900 -0.000001312 2 9 -0.000000017 -0.000001183 -0.000000431 3 9 0.000000014 0.000000898 -0.000000228 4 8 0.000000163 0.000000781 0.000000351 5 7 0.000000011 -0.000000466 0.000001453 6 7 0.000000184 -0.000000061 -0.000000636 7 7 -0.000000166 0.000000189 0.000001656 8 7 0.000000038 -0.000000739 0.000002471 9 7 -0.000000103 0.000001084 0.000000398 10 6 -0.000000062 -0.000000056 -0.000000046 11 6 -0.000000080 -0.000000033 -0.000001056 12 6 0.000000120 -0.000000686 0.000000706 13 6 -0.000000003 0.000000372 -0.000000355 14 6 -0.000000005 0.000000526 -0.000001675 15 6 0.000000012 -0.000000641 -0.000000654 16 6 -0.000000112 -0.000000444 -0.000000050 17 6 -0.000000036 0.000001144 0.000000084 18 6 -0.000000051 -0.000000982 -0.000000892 19 6 0.000000121 -0.000000140 -0.000000286 20 6 -0.000000182 0.000001329 0.000000045 21 6 0.000000086 -0.000000740 0.000002127 22 6 0.000000144 -0.000001385 -0.000000801 23 6 -0.000000083 0.000000742 -0.000000469 24 6 0.000000084 -0.000000375 -0.000000477 25 6 0.000000094 0.000000455 0.000002797 26 6 0.000000066 -0.000000806 -0.000000653 27 6 -0.000000083 0.000000563 -0.000000113 28 6 -0.000000075 -0.000000526 -0.000000255 29 6 -0.000000137 0.000000874 0.000000164 30 6 -0.000000012 0.000000428 -0.000000138 31 6 0.000000075 0.000000903 0.000000193 32 1 0.000000106 -0.000000738 -0.000001236 33 1 0.000000059 -0.000000720 0.000000799 34 1 0.000000049 -0.000001319 0.000000427 35 1 -0.000000052 0.000001124 -0.000001360 36 1 -0.000000037 0.000000879 -0.000001653 37 1 -0.000000018 0.000000380 -0.000002265 38 1 -0.000000149 0.000000932 0.000000886 39 1 -0.000000129 0.000001610 0.000000181 40 1 0.000000011 -0.000000684 -0.000000517 41 1 -0.000000119 0.000002029 0.000000091 42 1 0.000000075 -0.000001449 0.000001655 43 1 0.000000137 -0.000002088 -0.000000940 44 1 -0.000000066 0.000000746 0.000003069 45 1 0.000000083 -0.000001494 -0.000000928 46 1 -0.000000046 0.000000882 0.000000009 47 1 0.000000100 -0.000000813 -0.000000516 48 1 -0.000000090 0.000001596 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000068 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= 4.50D-11 DEPred=-4.97D-11 R=-9.06D-01 Trust test=-9.06D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.01461247D-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= 2.30446605D-03 Quartic linear search produced a step of -0.79188. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 -0.00000 0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.01000 D104 -3.11733 0.00000 0.00000 0.00001 0.00001 -3.11733 D105 3.13161 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13473 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00496 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00001 -0.00001 3.12257 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00160 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.875969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751554 -1.717534 2.594887 2 9 0 -3.548895 -0.960058 1.777142 3 9 0 -6.994201 -0.946807 -1.385162 4 8 0 -0.814725 0.224347 -1.276485 5 7 0 -2.100927 2.015157 0.698663 6 7 0 1.550650 -1.061453 0.252438 7 7 0 -1.835340 2.723442 -0.423105 8 7 0 -3.641168 3.568916 0.632041 9 7 0 8.615229 1.015946 -1.665472 10 6 0 -1.510279 -0.227853 -0.142795 11 6 0 -0.881160 -1.590414 0.278655 12 6 0 -1.349949 0.812092 0.993779 13 6 0 -2.997589 -0.431977 -0.467432 14 6 0 -0.814162 -2.562906 -0.903269 15 6 0 0.484003 -1.421540 0.894156 16 6 0 -3.942759 -0.784155 0.493857 17 6 0 -3.470339 -0.264284 -1.768851 18 6 0 2.651117 -0.991301 1.079932 19 6 0 -5.287144 -0.962680 0.219531 20 6 0 -4.810664 -0.434016 -2.097316 21 6 0 -3.184614 2.525699 1.303050 22 6 0 2.406362 -1.309986 2.386959 23 6 0 -5.698065 -0.780135 -1.091688 24 6 0 3.944764 -0.575507 0.504432 25 6 0 -2.785608 3.642714 -0.415861 26 6 0 5.143252 -0.716592 1.213959 27 6 0 3.977280 -0.024028 -0.781747 28 6 0 6.345956 -0.307105 0.661156 29 6 0 5.175267 0.386868 -1.344808 30 6 0 6.365654 0.248558 -0.623080 31 6 0 7.609886 0.672907 -1.200431 32 1 0 -1.538161 -2.008858 1.046711 33 1 0 -0.293324 1.071712 1.084158 34 1 0 -1.708897 0.423961 1.946055 35 1 0 -0.148180 -2.172042 -1.673097 36 1 0 -1.807138 -2.710094 -1.334733 37 1 0 -0.434964 -3.531391 -0.568709 38 1 0 -0.996057 1.174861 -1.371509 39 1 0 -2.754112 -0.000352 -2.537215 40 1 0 -5.985247 -1.232263 1.001537 41 1 0 -5.166294 -0.301489 -3.111728 42 1 0 -3.592613 2.113075 2.214391 43 1 0 3.089869 -1.315412 3.222849 44 1 0 -2.856112 4.391349 -1.191428 45 1 0 5.145790 -1.161806 2.202935 46 1 0 3.049074 0.078238 -1.331551 47 1 0 7.270736 -0.420789 1.215274 48 1 0 5.193845 0.815802 -2.340297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442559 0.000000 3 F 8.742513 4.676588 0.000000 4 O 4.605611 4.266514 6.290416 0.000000 5 N 5.066092 3.480177 6.087668 2.960157 0.000000 6 N 2.560481 5.323566 8.701113 3.096109 4.795692 7 N 5.960081 4.620123 6.403916 2.831147 1.352985 8 N 7.148099 4.672406 5.975257 4.776756 2.188824 9 N 9.352003 12.795393 15.734843 9.471112 11.019235 10 C 3.850966 2.894518 5.668665 1.404825 2.467389 11 C 2.836696 3.124039 6.368029 2.390864 3.829409 12 C 3.657713 2.930791 6.372650 2.405412 1.448594 13 C 5.008645 2.370848 4.132818 2.418724 2.855214 14 C 3.924692 4.151203 6.406003 2.812129 5.018028 15 C 1.746906 4.154141 7.832253 3.017834 4.304760 16 C 5.227054 1.353844 3.587264 3.733066 3.357148 17 C 6.243278 3.614462 3.609800 2.744717 3.627640 18 C 2.535911 6.239169 9.955442 4.363778 5.636140 19 C 6.532839 2.334024 2.342933 4.863089 4.387375 20 C 7.389347 4.108552 2.353286 4.132158 4.599850 21 C 5.930201 3.536660 5.813582 4.191253 1.341758 22 C 1.716893 5.996616 10.135649 5.113746 5.850005 23 C 7.487799 3.589080 1.339356 4.989002 4.894734 24 C 3.983820 7.610689 11.107177 5.144333 6.580246 25 C 7.092839 5.155325 6.302024 4.038600 2.088036 26 C 4.711249 8.713775 12.414758 6.525731 7.759259 27 C 4.967386 8.004209 11.026741 4.823874 6.579854 28 C 6.084897 9.978970 13.511345 7.437220 8.760373 29 C 6.286410 9.363321 12.242397 5.992586 7.731112 30 C 6.763058 10.272297 13.434858 7.210088 8.749335 31 C 8.194837 11.664086 14.694793 8.436887 9.985393 32 H 2.779301 2.382553 6.067152 3.302696 4.078056 33 H 3.339755 3.899622 7.421166 2.561742 2.075120 34 H 3.325778 2.308599 6.396128 3.350247 2.059509 35 H 4.385405 4.993787 6.960755 2.518782 5.193371 36 H 4.793119 3.972419 5.478809 3.098261 5.152573 37 H 3.834872 4.670261 7.097201 3.840668 5.928394 38 H 5.210795 4.581360 6.362342 0.972311 2.492478 39 H 6.448013 4.490700 4.494592 2.324038 3.867795 40 H 6.939649 2.571278 2.606877 5.834843 5.072023 41 H 8.342155 5.191410 2.595903 4.751923 5.411322 42 H 5.804320 3.104392 5.821552 4.844603 2.128884 43 H 2.454334 6.803641 11.093156 6.153106 6.663975 44 H 8.041759 6.158727 6.757013 4.640949 3.128744 45 H 4.446546 8.707441 12.660965 7.039568 8.054242 46 H 4.890840 7.367172 10.095591 3.866952 5.864804 47 H 6.788565 10.847622 14.509562 8.485266 9.696843 48 H 7.106883 9.825603 12.351823 6.130614 7.992961 6 7 8 9 10 6 N 0.000000 7 N 5.123156 0.000000 8 N 6.967022 2.255920 0.000000 9 N 7.609352 10.661773 12.728530 0.000000 10 C 3.196934 2.982345 4.422274 10.314625 0.000000 11 C 2.488812 4.473509 5.861843 10.037636 1.558840 12 C 3.531746 2.428256 3.602862 10.315907 1.548868 13 C 4.647681 3.362954 4.198830 11.763899 1.535951 14 C 3.030240 5.405446 6.924477 10.114472 2.552523 15 C 1.295840 4.929037 6.479999 8.866221 2.545057 16 C 5.505699 4.193480 4.365694 12.868804 2.575219 17 C 5.470962 3.662071 4.526244 12.153626 2.547002 18 C 1.378657 6.015541 7.783896 6.865632 4.403991 19 C 6.838587 5.090720 4.838880 14.168422 3.864707 20 C 6.810385 4.650277 4.984031 13.510865 3.841249 21 C 6.032759 2.199831 1.321740 12.260823 3.532126 22 C 2.313047 6.492845 7.965930 7.770597 4.786517 23 C 7.377648 5.257633 5.110412 14.436949 4.329314 24 C 2.455896 6.719598 8.645166 5.390218 5.504295 25 C 6.432647 1.322165 1.354816 11.766075 4.084399 26 C 3.735002 7.950759 9.791335 4.831918 6.808020 27 C 2.834488 6.439236 8.541006 4.834572 5.528391 28 C 4.871453 8.791669 10.712938 3.509025 7.897661 29 C 4.217426 7.446995 9.579295 3.511680 6.820502 30 C 5.066254 8.568625 10.617749 2.595390 7.904933 31 C 6.467857 9.696454 11.761421 1.159592 9.225366 32 H 3.327041 4.964206 5.975462 10.936028 2.141887 33 H 2.939794 2.716223 4.201012 9.323405 2.162235 34 H 3.962252 3.304016 3.918041 10.953591 2.197181 35 H 2.797699 5.326796 7.104451 9.325270 2.824360 36 H 4.063480 5.509554 6.830654 11.073323 2.769542 37 H 3.273765 6.411333 7.882633 10.187598 3.500153 38 H 3.758195 2.000492 4.091738 9.617094 1.934365 39 H 5.238233 3.568285 4.854969 11.447913 2.707789 40 H 7.574963 5.907533 5.355610 15.011371 4.726909 41 H 7.550662 5.241580 5.596592 13.919686 4.710247 42 H 6.354530 3.227529 2.150735 12.856455 3.920763 43 H 3.355149 7.339142 8.710672 7.736958 5.802733 44 H 7.158028 2.101002 2.148895 11.967026 4.924218 45 H 4.091397 8.409959 10.102379 5.634198 7.118846 46 H 2.460324 5.628488 7.797426 5.654457 4.721709 47 H 5.835827 9.771954 11.633037 3.488634 8.887508 48 H 4.849663 7.531544 9.719665 3.493038 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908512 3.081910 0.000000 15 C 1.506993 2.891784 3.867123 2.493729 0.000000 16 C 3.173287 3.085546 1.393360 3.860574 4.490292 17 C 3.557352 3.645101 1.394742 3.617758 4.905881 18 C 3.671235 4.389553 5.883457 4.290826 2.217206 19 C 4.450870 4.387571 2.448597 4.881493 5.828534 20 C 4.735345 4.804601 2.437983 4.682942 6.160974 21 C 4.826766 2.529446 3.452163 6.031649 5.404317 22 C 3.915531 4.533656 6.174232 4.771496 2.436467 23 C 5.073161 5.078432 2.793470 5.202527 6.524794 24 C 4.936654 5.495350 7.011519 5.345910 3.583926 25 C 5.612031 3.472840 4.080527 6.529463 6.168725 26 C 6.158888 6.674355 8.317535 6.586525 4.723117 27 C 5.213679 5.677231 6.993855 5.423890 4.118819 28 C 7.350129 7.783971 9.412287 7.668335 5.971495 29 C 6.574617 6.944656 8.260501 6.690993 5.503750 30 C 7.530688 7.903312 9.389232 7.715737 6.299608 31 C 8.911126 9.225647 10.690023 9.029029 7.717008 32 H 1.093918 2.827717 2.628519 2.152571 2.111247 33 H 2.842762 1.091800 3.461439 4.175114 2.618519 34 H 2.742823 1.089183 2.866753 4.223810 3.053060 35 H 2.164460 4.178699 3.549731 1.090386 2.748398 36 H 2.171207 4.246974 2.712786 1.092624 3.446395 37 H 2.164373 4.705785 4.022894 1.092559 2.726893 38 H 3.222264 2.418972 2.721289 3.771371 3.750349 39 H 3.737027 3.885828 2.128281 3.605533 4.927420 40 H 5.167449 5.066106 3.424095 5.669128 6.472909 41 H 5.614124 5.714870 3.422368 5.378880 7.016229 42 H 4.981454 2.865658 3.744799 6.269322 5.554757 43 H 4.951058 5.404351 7.173268 5.815715 3.496372 44 H 6.468622 4.455866 4.879412 7.253569 7.021090 45 H 6.341189 6.895865 8.601054 6.865319 4.848981 46 H 4.563321 5.029622 6.129368 4.699325 3.712505 47 H 8.288467 8.711215 10.405293 8.628004 6.867632 48 H 7.039493 7.344203 8.494950 7.041084 6.135959 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623111 6.790902 0.000000 19 C 1.383653 2.782481 7.984805 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490661 4.159594 6.817245 4.214669 4.792331 22 C 6.646177 7.273229 1.367401 8.000525 8.541750 23 C 2.365390 2.384830 8.629564 1.386173 1.385123 24 C 7.890289 7.761986 1.475671 9.244415 9.134912 25 C 4.665164 4.190951 7.298593 5.279305 4.852615 26 C 9.114753 9.126648 2.510810 10.480583 10.494038 27 C 8.058038 7.516590 2.481969 9.365531 8.895322 28 C 10.301128 10.112686 3.780917 11.659924 11.493278 29 C 9.374987 8.680457 3.761655 10.664450 10.047833 30 C 10.420049 9.915773 4.270279 11.745842 11.293775 31 C 11.766785 11.134308 5.706051 13.077646 12.501989 32 H 2.754566 3.834611 4.311216 3.979144 4.803572 33 H 4.136553 4.474144 3.595243 5.461187 5.726722 34 H 2.925502 4.168559 4.665068 4.208029 5.167777 35 H 4.584839 3.832160 4.099925 5.608346 4.993941 36 H 3.407911 2.989429 5.353587 4.192808 3.844897 37 H 4.580500 4.618207 4.323653 5.546463 5.574686 38 H 4.000048 2.889826 4.899357 5.051131 4.203154 39 H 3.348824 1.083062 6.578924 3.865485 2.147319 40 H 2.151812 3.864815 8.640081 1.082384 3.408773 41 H 3.838000 2.163553 8.897065 3.398392 1.083083 42 H 3.387741 4.640367 7.064582 4.038709 5.153846 43 H 7.562241 8.310131 2.211254 8.906104 9.565533 44 H 5.550390 4.731344 8.028796 6.047012 5.284416 45 H 9.255554 9.529864 2.741094 10.621659 10.869811 46 H 7.277469 6.543034 2.667870 8.542944 7.913550 47 H 11.242551 11.148999 4.656681 12.608945 12.527316 48 H 9.698960 8.749927 4.629152 10.934663 10.085201 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 4.793823 8.835353 0.000000 24 C 7.815581 2.539694 9.776176 0.000000 25 C 2.088441 7.703349 5.338608 7.996138 0.000000 26 C 8.937212 3.036217 11.083962 1.399895 9.193839 27 C 7.882906 3.763265 9.709791 1.399801 7.701656 28 C 9.963362 4.416398 12.180093 2.421224 10.007322 29 C 9.026260 4.946942 10.938707 2.420742 8.650954 30 C 10.005147 5.212043 12.116564 2.794830 9.762624 31 C 11.234834 6.624038 13.387483 4.230628 10.839815 32 H 4.831017 4.224210 4.836043 5.693069 5.969548 33 H 3.243694 3.828587 6.113498 4.583754 3.882214 34 H 2.647357 4.487352 5.156664 5.919552 4.135012 35 H 6.336099 4.873692 5.751231 4.903340 6.507538 36 H 6.022365 5.793520 4.350072 6.404948 6.493066 37 H 6.910311 4.663019 5.961808 5.391744 7.550938 38 H 3.710500 5.645972 5.099920 5.567285 3.194691 39 H 4.616698 7.252111 3.371122 7.379523 4.215811 40 H 4.696459 8.505559 2.160668 9.964113 6.001009 41 H 5.604490 9.412637 2.142998 9.806277 5.337799 42 H 1.080399 6.909040 4.871730 8.183183 3.147900 43 H 7.603216 1.079780 9.804567 2.944163 8.505554 44 H 3.132250 8.544220 5.901770 8.590548 1.080246 45 H 9.154404 2.749597 11.339726 2.161277 9.635796 46 H 7.196531 4.020891 8.792427 2.144873 6.898368 47 H 10.862957 5.081894 13.177291 3.404603 10.968258 48 H 9.294961 5.885234 11.078796 3.404178 8.681391 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807291 6.140268 8.074895 7.518576 8.387755 33 H 5.724617 4.787515 6.794123 6.022821 6.923455 34 H 6.984897 6.322516 8.189389 7.630392 8.475235 35 H 6.201023 4.735809 7.148464 5.915648 7.027935 36 H 7.666668 6.401580 8.731029 7.638407 8.720929 37 H 6.497499 5.640468 7.608513 6.886928 7.780706 38 H 6.924836 5.149683 7.760999 6.221486 7.457411 39 H 8.772267 6.956570 9.650644 8.027879 9.321803 40 H 11.142465 10.192736 12.370543 11.518854 12.544998 41 H 11.187967 9.439848 12.114726 10.513978 11.810239 42 H 9.237057 8.417085 10.346254 9.618909 10.521157 43 H 2.934384 4.300228 4.263926 5.301899 5.288473 44 H 9.791158 8.146081 10.496933 8.975658 10.125547 45 H 1.084572 3.401218 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236450 3.322790 0.000000 34 H 9.838804 2.599342 1.779409 0.000000 35 H 8.276759 3.058763 4.259748 4.719463 0.000000 36 H 10.007151 2.497069 4.737586 4.538229 1.776550 37 H 9.099165 2.478857 4.892912 4.857134 1.774753 38 H 8.622266 4.034567 2.556320 3.475374 3.465777 39 H 10.471520 4.284525 4.507676 4.623010 3.500546 40 H 13.903451 4.514611 6.141100 4.682132 6.489083 41 H 12.955048 5.776769 6.575482 6.169363 5.545276 42 H 11.799621 4.751272 3.639667 2.544307 6.733417 43 H 6.629432 5.160921 4.660295 5.261537 5.932037 44 H 11.106935 6.907164 4.771390 5.186528 7.116390 45 H 4.584849 6.835902 5.985334 7.040410 6.638547 46 H 4.601286 5.572686 4.241964 5.787963 3.924646 47 H 2.673354 8.952488 7.711015 9.048837 8.151680 48 H 2.675251 8.048008 6.473129 8.134753 6.157077 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807091 0.000000 39 H 3.112142 4.660654 2.414696 0.000000 40 H 5.009864 6.209453 6.026409 4.947787 0.000000 41 H 4.499224 6.267750 4.753824 2.497873 4.296041 42 H 6.248774 7.041051 4.525596 5.267581 4.288007 43 H 6.833547 5.631245 6.633580 8.310225 9.343386 44 H 7.179929 8.307801 3.719950 4.594408 6.798941 45 H 7.953332 6.666465 7.480571 9.285820 11.195905 46 H 5.599785 5.074433 4.191332 5.927628 9.422296 47 H 9.703156 8.499191 8.807804 10.712400 13.282517 48 H 7.902965 7.329400 6.275537 7.992178 11.846287 41 42 43 44 45 41 H 0.000000 42 H 6.055917 0.000000 43 H 10.455579 7.578065 0.000000 44 H 5.572003 4.163240 9.349206 0.000000 45 H 11.632921 9.331916 2.300137 10.314536 0.000000 46 H 8.414599 7.799120 4.763034 7.313944 4.292612 47 H 13.168784 11.199600 4.723384 11.467429 2.457636 48 H 10.448728 9.981480 6.318021 8.882918 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832969 0.0629143 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518799964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097057400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000001 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3167 638. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1433 724. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000089 -0.000001548 -0.000000956 2 9 0.000000077 -0.000001185 -0.000000316 3 9 -0.000000094 0.000000882 -0.000000317 4 8 -0.000000203 0.000000819 0.000000288 5 7 0.000000095 -0.000000412 0.000001365 6 7 -0.000000117 -0.000000196 -0.000000644 7 7 -0.000000123 0.000000117 0.000002001 8 7 0.000000151 -0.000000120 0.000002770 9 7 -0.000000160 0.000001161 0.000000496 10 6 0.000000023 0.000000093 -0.000000066 11 6 0.000000078 -0.000000151 -0.000001033 12 6 0.000000048 -0.000000769 0.000000615 13 6 -0.000000019 0.000000227 0.000000081 14 6 -0.000000071 0.000000661 -0.000001545 15 6 0.000000173 -0.000000633 -0.000001097 16 6 0.000000181 -0.000000371 -0.000000476 17 6 -0.000000076 0.000001246 0.000000063 18 6 0.000000110 -0.000000436 -0.000000588 19 6 -0.000000174 -0.000000157 -0.000000480 20 6 -0.000000066 0.000001358 -0.000000064 21 6 -0.000000003 -0.000000918 0.000001653 22 6 0.000000135 -0.000001954 -0.000001099 23 6 0.000000041 0.000000710 -0.000000097 24 6 -0.000000026 -0.000000352 -0.000000513 25 6 -0.000000091 0.000000032 0.000002594 26 6 -0.000000085 -0.000000724 -0.000000656 27 6 -0.000000023 0.000000318 -0.000000030 28 6 0.000000002 -0.000000432 -0.000000466 29 6 -0.000000074 0.000000909 0.000000099 30 6 -0.000000071 0.000000432 0.000000146 31 6 0.000000204 0.000000771 -0.000000024 32 1 0.000000052 -0.000000748 -0.000001156 33 1 0.000000063 -0.000000792 0.000000754 34 1 0.000000070 -0.000001283 0.000000479 35 1 -0.000000062 0.000001102 -0.000001400 36 1 -0.000000051 0.000000835 -0.000001673 37 1 0.000000031 0.000000351 -0.000002306 38 1 0.000000050 0.000000905 0.000000982 39 1 -0.000000149 0.000001621 0.000000127 40 1 0.000000083 -0.000000683 -0.000000505 41 1 -0.000000107 0.000002034 0.000000092 42 1 0.000000080 -0.000001521 0.000001649 43 1 0.000000119 -0.000002214 -0.000000920 44 1 -0.000000102 0.000000776 0.000003140 45 1 0.000000106 -0.000001439 -0.000000867 46 1 -0.000000081 0.000000895 -0.000000017 47 1 0.000000059 -0.000000785 -0.000000485 48 1 -0.000000090 0.000001567 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000075 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= -5.91D-12 DEPred=-7.88D-12 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.19096324D-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= 2.30446603D-03 Quartic linear search produced a step of -0.41245. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 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1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 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2.08225 0.00000 -0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 -0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 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3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.01000 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00001 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13473 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00496 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12257 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.427302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717576 2.594868 2 9 0 -3.548887 -0.960047 1.777146 3 9 0 -6.994215 -0.946788 -1.385135 4 8 0 -0.814731 0.224332 -1.276504 5 7 0 -2.100906 2.015151 0.698654 6 7 0 1.550645 -1.061462 0.252431 7 7 0 -1.835336 2.723427 -0.423124 8 7 0 -3.641119 3.568940 0.632067 9 7 0 8.615218 1.015993 -1.665444 10 6 0 -1.510280 -0.227863 -0.142809 11 6 0 -0.881164 -1.590427 0.278637 12 6 0 -1.349934 0.812081 0.993763 13 6 0 -2.997593 -0.431979 -0.467434 14 6 0 -0.814168 -2.562915 -0.903291 15 6 0 0.483998 -1.421560 0.894141 16 6 0 -3.942759 -0.784147 0.493863 17 6 0 -3.470351 -0.264290 -1.768851 18 6 0 2.651111 -0.991316 1.079927 19 6 0 -5.287147 -0.962664 0.219547 20 6 0 -4.810678 -0.434015 -2.097305 21 6 0 -3.184567 2.525716 1.303068 22 6 0 2.406354 -1.310024 2.386948 23 6 0 -5.698075 -0.780122 -1.091671 24 6 0 3.944757 -0.575510 0.504435 25 6 0 -2.785586 3.642716 -0.415858 26 6 0 5.143238 -0.716544 1.213983 27 6 0 3.977279 -0.024067 -0.781760 28 6 0 6.345940 -0.307046 0.661186 29 6 0 5.175266 0.386841 -1.344815 30 6 0 6.365645 0.248580 -0.623066 31 6 0 7.609875 0.672942 -1.200410 32 1 0 -1.538167 -2.008873 1.046690 33 1 0 -0.293306 1.071693 1.084133 34 1 0 -1.708877 0.423953 1.946043 35 1 0 -0.148187 -2.172047 -1.673118 36 1 0 -1.807144 -2.710101 -1.334755 37 1 0 -0.434970 -3.531401 -0.568736 38 1 0 -0.996061 1.174848 -1.371527 39 1 0 -2.754128 -0.000367 -2.537221 40 1 0 -5.985246 -1.232238 1.001559 41 1 0 -5.166314 -0.301491 -3.111716 42 1 0 -3.592550 2.113105 2.214421 43 1 0 3.089859 -1.315464 3.222840 44 1 0 -2.856098 4.391349 -1.191428 45 1 0 5.145772 -1.161725 2.202974 46 1 0 3.049079 0.078162 -1.331581 47 1 0 7.270714 -0.420690 1.215323 48 1 0 5.193847 0.815746 -2.340316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605622 4.266514 6.290416 0.000000 5 N 5.066099 3.480172 6.087670 2.960156 0.000000 6 N 2.560480 5.323558 8.701115 3.096113 4.795674 7 N 5.960096 4.620111 6.403902 2.831142 1.352985 8 N 7.148101 4.672412 5.975295 4.776768 2.188824 9 N 9.352005 12.795374 15.734848 9.471110 11.019192 10 C 3.850971 2.894519 5.668666 1.404825 2.467389 11 C 2.836695 3.124044 6.368029 2.390863 3.829409 12 C 3.657720 2.930788 6.372651 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418724 2.855215 14 C 3.924688 4.151218 6.406014 2.812123 5.018028 15 C 1.746906 4.154136 7.832252 3.017840 4.304756 16 C 5.227046 1.353844 3.587265 3.733066 3.357146 17 C 6.243276 3.614463 3.609800 2.744717 3.627645 18 C 2.535912 6.239156 9.955441 4.363786 5.636123 19 C 6.532829 2.334024 2.342933 4.863089 4.387374 20 C 7.389341 4.108552 2.353285 4.132158 4.599855 21 C 5.930200 3.536668 5.813616 4.191263 1.341758 22 C 1.716892 5.996602 10.135642 5.113758 5.850002 23 C 7.487790 3.589080 1.339357 4.989002 4.894736 24 C 3.983820 7.610674 11.107178 5.144338 6.580219 25 C 7.092850 5.155320 6.302031 4.038605 2.088036 26 C 4.711249 8.713752 12.414756 6.525731 7.759210 27 C 4.967388 8.004201 11.026747 4.823882 6.579846 28 C 6.084897 9.978947 13.511345 7.437219 8.760321 29 C 6.286412 9.363310 12.242403 5.992590 7.731095 30 C 6.763060 10.272280 13.434861 7.210088 8.749297 31 C 8.194840 11.664067 14.694798 8.436885 9.985352 32 H 2.779298 2.382560 6.067145 3.302696 4.078060 33 H 3.339770 3.899621 7.421167 2.561740 2.075120 34 H 3.325778 2.308597 6.396130 3.350247 2.059509 35 H 4.385404 4.993799 6.960768 2.518774 5.193365 36 H 4.793114 3.972441 5.478824 3.098253 5.152577 37 H 3.834863 4.670279 7.097212 3.840663 5.928395 38 H 5.210810 4.581358 6.362340 0.972311 2.492477 39 H 6.448015 4.490701 4.494591 2.324039 3.867803 40 H 6.939636 2.571278 2.606877 5.834843 5.072020 41 H 8.342150 5.191410 2.595902 4.751923 5.411329 42 H 5.804311 3.104412 5.821604 4.844615 2.128884 43 H 2.454333 6.803624 11.093146 6.153121 6.663974 44 H 8.041772 6.158719 6.757014 4.640953 3.128744 45 H 4.446546 8.707416 12.660963 7.039568 8.054183 46 H 4.890842 7.367171 10.095600 3.866966 5.864821 47 H 6.788565 10.847595 14.509560 8.485262 9.696779 48 H 7.106885 9.825596 12.351832 6.130619 7.992956 6 7 8 9 10 6 N 0.000000 7 N 5.123146 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609352 10.661743 12.728468 0.000000 10 C 3.196930 2.982340 4.422287 10.314615 0.000000 11 C 2.488813 4.473505 5.861854 10.037636 1.558840 12 C 3.531727 2.428256 3.602864 10.315871 1.548867 13 C 4.647680 3.362943 4.198854 11.763895 1.535951 14 C 3.030247 5.405437 6.924494 10.114483 2.552522 15 C 1.295839 4.929038 6.479997 8.866221 2.545058 16 C 5.505695 4.193467 4.365713 12.868794 2.575219 17 C 5.470966 3.662062 4.526280 12.153632 2.547002 18 C 1.378657 6.015537 7.783873 6.865633 4.403988 19 C 6.838585 5.090706 4.838906 14.168416 3.864707 20 C 6.810388 4.650267 4.984073 13.510874 3.841248 21 C 6.032738 2.199831 1.321740 12.260761 3.532138 22 C 2.313047 6.492855 7.965917 7.770600 4.786519 23 C 7.377649 5.257619 5.110448 14.436952 4.329314 24 C 2.455896 6.719585 8.645129 5.390219 5.504289 25 C 6.432636 1.322165 1.354816 11.766030 4.084403 26 C 3.735006 7.950724 9.791268 4.831918 6.808009 27 C 2.834482 6.439242 8.540995 4.834573 5.528390 28 C 4.871456 8.791631 10.712865 3.509025 7.897650 29 C 4.217422 7.446992 9.579272 3.511681 6.820498 30 C 5.066254 8.568602 10.617696 2.595390 7.904925 31 C 6.467857 9.696426 11.761363 1.159592 9.225356 32 H 3.327041 4.964204 5.975476 10.936028 2.141887 33 H 2.939768 2.716230 4.201006 9.323361 2.162234 34 H 3.962229 3.304017 3.918040 10.953551 2.197181 35 H 2.797708 5.326784 7.104462 9.325283 2.824358 36 H 4.063486 5.509545 6.830681 11.073335 2.769543 37 H 3.273772 6.411326 7.882649 10.187613 3.500153 38 H 3.758195 2.000487 4.091748 9.617083 1.934365 39 H 5.238239 3.568282 4.855006 11.447925 2.707789 40 H 7.574960 5.907517 5.355629 15.011362 4.726909 41 H 7.550668 5.241571 5.596639 13.919701 4.710246 42 H 6.354505 3.227528 2.150735 12.856383 3.920779 43 H 3.355149 7.339158 8.710659 7.736963 5.802736 44 H 7.158020 2.101002 2.148895 11.966988 4.924221 45 H 4.091406 8.409915 10.102296 5.634197 7.118835 46 H 2.460313 5.628519 7.797447 5.654458 4.721714 47 H 5.835832 9.771905 11.632946 3.488634 8.887494 48 H 4.849657 7.531553 9.719659 3.493039 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860587 4.490288 17 C 3.557349 3.645103 1.394742 3.617759 4.905881 18 C 3.671235 4.389536 5.883455 4.290831 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828531 20 C 4.735343 4.804604 2.437983 4.682946 6.160973 21 C 4.826776 2.529446 3.452187 6.031665 5.404312 22 C 3.915531 4.533651 6.174229 4.771495 2.436466 23 C 5.073161 5.078433 2.793471 5.202536 6.524792 24 C 4.936654 5.495325 7.011516 5.345917 3.583926 25 C 5.612035 3.472841 4.080533 6.529467 6.168725 26 C 6.158893 6.674314 8.317528 6.586548 4.723120 27 C 5.213674 5.677220 6.993857 5.423880 4.118816 28 C 7.350133 7.783928 9.412280 7.668356 5.971497 29 C 6.574612 6.944638 8.260502 6.690988 5.503747 30 C 7.530688 7.903279 9.389229 7.715746 6.299608 31 C 8.911126 9.225613 10.690018 9.029039 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164459 4.178693 3.549737 1.090386 2.748400 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418972 2.721288 3.771365 3.750354 39 H 3.737022 3.885831 2.128282 3.605527 4.927422 40 H 5.167452 5.066105 3.424095 5.669144 6.472904 41 H 5.614121 5.714872 3.422368 5.378880 7.016229 42 H 4.981467 2.865658 3.744832 6.269345 5.554749 43 H 4.951057 5.404349 7.173266 5.815713 3.496371 44 H 6.468624 4.455867 4.879414 7.253570 7.021093 45 H 6.341200 6.895817 8.601046 6.865355 4.848989 46 H 4.563310 5.029629 6.129375 4.699297 3.712498 47 H 8.288473 8.711164 10.405284 8.628033 6.867635 48 H 7.039485 7.344193 8.494952 7.041068 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790905 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490682 4.159626 6.817217 4.214695 4.792367 22 C 6.646168 7.273231 1.367401 8.000515 8.541749 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890281 7.761991 1.475671 9.244409 9.134917 25 C 4.665164 4.190965 7.298582 5.279306 4.852628 26 C 9.114739 9.126650 2.510810 10.480573 10.494041 27 C 8.058035 7.516598 2.481969 9.365531 8.895331 28 C 10.301114 10.112689 3.780917 11.659914 11.493282 29 C 9.374983 8.680464 3.761655 10.664449 10.047842 30 C 10.420040 9.915779 4.270280 11.745836 11.293782 31 C 11.766776 11.134314 5.706053 13.077640 12.501997 32 H 2.754565 3.834602 4.311216 3.979142 4.803563 33 H 4.136552 4.474146 3.595222 5.461187 5.726723 34 H 2.925502 4.168561 4.665044 4.208029 5.167780 35 H 4.584850 3.832164 4.099933 5.608360 4.993949 36 H 3.407930 2.989429 5.353592 4.192829 3.844902 37 H 4.580513 4.618207 4.323658 5.546479 5.574689 38 H 4.000046 2.889826 4.899363 5.051128 4.203154 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387777 4.640408 7.064546 4.038754 5.153896 43 H 7.562230 8.310132 2.211255 8.906091 9.565531 44 H 5.550387 4.731352 8.028791 6.047008 5.284424 45 H 9.255539 9.529866 2.741096 10.621648 10.869814 46 H 7.277473 6.543045 2.667870 8.542949 7.913561 47 H 11.242534 11.149001 4.656681 12.608932 12.527319 48 H 9.698959 8.749936 4.629152 10.934665 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793857 8.835347 0.000000 24 C 7.815541 2.539695 9.776176 0.000000 25 C 2.088440 7.703350 5.338616 7.996117 0.000000 26 C 8.937143 3.036214 11.083959 1.399895 9.193790 27 C 7.882890 3.763270 9.709796 1.399801 7.701658 28 C 9.963289 4.416397 12.180091 2.421224 10.007268 29 C 9.026233 4.946946 10.938712 2.420743 8.650945 30 C 10.005094 5.212045 12.116566 2.794831 9.762588 31 C 11.234775 6.624041 13.387486 4.230629 10.839774 32 H 4.831031 4.224208 4.836036 5.693068 5.969553 33 H 3.243687 3.828586 6.113499 4.583722 3.882215 34 H 2.647355 4.487337 5.156666 5.919521 4.135011 35 H 6.336109 4.873694 5.751243 4.903351 6.507538 36 H 6.022391 5.793518 4.350087 6.404956 6.493074 37 H 6.910327 4.663015 5.961818 5.391752 7.550942 38 H 3.710508 5.645985 5.099918 5.567285 3.194695 39 H 4.616730 7.252118 3.371122 7.379533 4.215830 40 H 4.696481 8.505545 2.160668 9.964104 6.001006 41 H 5.604529 9.412638 2.142998 9.806286 5.337817 42 H 1.080399 6.909010 4.871780 8.183134 3.147900 43 H 7.603198 1.079780 9.804559 2.944166 8.505559 44 H 3.132249 8.544228 5.901771 8.590533 1.080246 45 H 9.154322 2.749590 11.339723 2.161278 9.635734 46 H 7.196544 4.020897 8.792435 2.144873 6.898399 47 H 10.862869 5.081891 13.177287 3.404603 10.968190 48 H 9.294949 5.885240 11.078804 3.404178 8.681397 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140263 8.074898 7.518572 8.387755 33 H 5.724567 4.787499 6.794071 6.022797 6.923415 34 H 6.984849 6.322499 8.189340 7.630370 8.475198 35 H 6.201050 4.735800 7.148489 5.915643 7.027948 36 H 7.666690 6.401572 8.731050 7.638402 8.720939 37 H 6.497531 5.640453 7.608543 6.886919 7.780718 38 H 6.924826 5.149692 7.760987 6.221490 7.457404 39 H 8.772276 6.956582 9.650653 8.027891 9.321814 40 H 11.142451 10.192733 12.370529 11.518850 12.544988 41 H 11.187976 9.439860 12.114736 10.513991 11.810251 42 H 9.236978 8.417061 10.346171 9.618874 10.521094 43 H 2.934378 4.300238 4.263924 5.301909 5.288478 44 H 9.791115 8.146089 10.496885 8.975657 10.125518 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236408 3.322796 0.000000 34 H 9.838765 2.599350 1.779409 0.000000 35 H 8.276771 3.058763 4.259735 4.719459 0.000000 36 H 10.007161 2.497068 4.737583 4.538236 1.776550 37 H 9.099178 2.478859 4.892906 4.857137 1.774753 38 H 8.622258 4.034567 2.556320 3.475373 3.465769 39 H 10.471531 4.284516 4.507678 4.623013 3.500543 40 H 13.903442 4.514610 6.141099 4.682131 6.489098 41 H 12.955062 5.776759 6.575484 6.169365 5.545282 42 H 11.799554 4.751293 3.639656 2.544304 6.733433 43 H 6.629438 5.160918 4.660300 5.261525 5.932038 44 H 11.106900 6.907167 4.771393 5.186528 7.116388 45 H 4.584848 6.835912 5.985276 7.040354 6.638587 46 H 4.601286 5.572676 4.241970 5.787964 3.924614 47 H 2.673355 8.952494 7.710954 9.048780 8.151713 48 H 2.675252 8.048001 6.473115 8.134739 6.157060 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112131 4.660647 2.414699 0.000000 40 H 5.009888 6.209472 6.026406 4.947787 0.000000 41 H 4.499224 6.267750 4.753824 2.497872 4.296041 42 H 6.248811 7.041074 4.525605 5.267620 4.288047 43 H 6.833544 5.631238 6.633596 8.310232 9.343369 44 H 7.179933 8.307802 3.719954 4.594423 6.798933 45 H 7.953366 6.666515 7.480557 9.285828 11.195888 46 H 5.599761 5.074394 4.191356 5.927642 9.422299 47 H 9.703185 8.499232 8.807786 10.712409 13.282499 48 H 7.902951 7.329377 6.275546 7.992191 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055968 0.000000 43 H 10.455579 7.578033 0.000000 44 H 5.572015 4.163240 9.349218 0.000000 45 H 11.632929 9.331822 2.300117 10.314481 0.000000 46 H 8.414612 7.799125 4.763046 7.313982 4.292612 47 H 13.168794 11.199500 4.723378 11.467366 2.457635 48 H 10.448743 9.981460 6.318033 8.882933 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519324388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097582434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000124 -0.000001753 -0.000001072 2 9 0.000000126 -0.000001202 -0.000000483 3 9 -0.000000059 0.000000897 -0.000000278 4 8 -0.000000182 0.000000850 0.000000114 5 7 0.000000070 -0.000000550 0.000001627 6 7 0.000000047 -0.000000201 -0.000000749 7 7 0.000000089 0.000000412 0.000002039 8 7 0.000000027 -0.000000410 0.000002623 9 7 -0.000000041 0.000001119 0.000000365 10 6 0.000000020 0.000000131 0.000000046 11 6 0.000000040 -0.000000313 -0.000000881 12 6 -0.000000072 -0.000000695 0.000000652 13 6 0.000000013 0.000000239 -0.000000093 14 6 -0.000000041 0.000000590 -0.000001610 15 6 -0.000000013 -0.000000571 -0.000000907 16 6 0.000000002 -0.000000332 -0.000000299 17 6 -0.000000075 0.000001147 0.000000011 18 6 0.000000025 -0.000000702 -0.000000682 19 6 0.000000038 -0.000000177 -0.000000351 20 6 -0.000000049 0.000001377 -0.000000038 21 6 -0.000000025 -0.000000913 0.000001834 22 6 0.000000096 -0.000001600 -0.000000911 23 6 -0.000000059 0.000000669 -0.000000169 24 6 0.000000015 -0.000000344 -0.000000472 25 6 -0.000000132 0.000000168 0.000002476 26 6 0.000000069 -0.000000785 -0.000000582 27 6 0.000000005 0.000000491 -0.000000156 28 6 0.000000086 -0.000000431 -0.000000403 29 6 -0.000000076 0.000000912 0.000000091 30 6 -0.000000045 0.000000406 -0.000000023 31 6 -0.000000113 0.000000804 0.000000265 32 1 0.000000029 -0.000000700 -0.000001205 33 1 0.000000043 -0.000000754 0.000000772 34 1 0.000000099 -0.000001281 0.000000398 35 1 -0.000000072 0.000001092 -0.000001380 36 1 -0.000000050 0.000000867 -0.000001669 37 1 -0.000000016 0.000000359 -0.000002263 38 1 -0.000000015 0.000000888 0.000000885 39 1 -0.000000057 0.000001705 0.000000186 40 1 0.000000047 -0.000000700 -0.000000513 41 1 -0.000000133 0.000002047 0.000000051 42 1 0.000000120 -0.000001503 0.000001613 43 1 0.000000139 -0.000002177 -0.000000936 44 1 -0.000000045 0.000000771 0.000003118 45 1 0.000000101 -0.000001489 -0.000000933 46 1 -0.000000044 0.000000905 0.000000003 47 1 0.000000041 -0.000000831 -0.000000523 48 1 -0.000000099 0.000001569 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 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= -3.59D-11 DEPred=-4.43D-11 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.70585505D-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= 2.30446609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82996 -0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 0.00001 0.00001 -0.74461 D7 1.37090 0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03571 -0.00000 0.00000 -0.00001 -0.00001 3.03570 D9 0.01153 -0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03266 -0.00000 0.00000 -0.00001 -0.00001 -1.03267 D11 1.05084 -0.00000 0.00000 -0.00001 -0.00001 1.05083 D12 3.11659 -0.00000 0.00000 -0.00001 -0.00001 3.11658 D13 1.96419 -0.00000 0.00000 -0.00002 -0.00002 1.96417 D14 -2.23549 -0.00000 0.00000 -0.00002 -0.00002 -2.23551 D15 -0.16974 -0.00000 0.00000 -0.00002 -0.00002 -0.16976 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00001 0.00001 -3.02674 D19 0.11944 0.00000 0.00000 0.00001 0.00001 0.11945 D20 -0.00581 0.00000 0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00110 0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 0.00000 0.00000 -0.00000 -0.00000 -0.90487 D31 1.26215 0.00000 0.00000 -0.00000 -0.00000 1.26215 D32 -2.97465 0.00000 0.00000 -0.00000 -0.00000 -2.97465 D33 -2.97529 -0.00000 0.00000 -0.00000 -0.00000 -2.97529 D34 -0.80828 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D35 1.23812 -0.00000 0.00000 -0.00000 -0.00000 1.23812 D36 1.19094 -0.00000 0.00000 -0.00000 -0.00000 1.19094 D37 -2.92523 -0.00000 0.00000 -0.00000 -0.00000 -2.92523 D38 -0.87884 -0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.23647 -0.00000 0.00000 -0.00000 -0.00000 1.23647 D40 -0.84735 -0.00000 0.00000 -0.00000 -0.00000 -0.84735 D41 -2.95359 -0.00000 0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99251 D43 1.20685 0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89938 0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88365 0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 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-2.17722 0.00000 0.00000 -0.00000 -0.00000 -2.17722 D66 0.95926 -0.00000 0.00000 -0.00000 -0.00000 0.95925 D67 -0.10619 0.00000 0.00000 -0.00000 -0.00000 -0.10619 D68 3.03029 -0.00000 0.00000 -0.00000 -0.00000 3.03028 D69 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D70 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93289 0.00000 0.00000 0.00002 0.00002 -2.93287 D90 0.21054 0.00000 0.00000 0.00002 0.00002 0.21056 D91 0.22429 0.00000 0.00000 0.00002 0.00002 0.22431 D92 -2.91547 0.00000 0.00000 0.00002 0.00002 -2.91545 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.763334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717568 2.594872 2 9 0 -3.548885 -0.960049 1.777148 3 9 0 -6.994213 -0.946787 -1.385132 4 8 0 -0.814731 0.224333 -1.276502 5 7 0 -2.100908 2.015153 0.698653 6 7 0 1.550647 -1.061461 0.252432 7 7 0 -1.835331 2.723432 -0.423122 8 7 0 -3.641137 3.568926 0.632046 9 7 0 8.615220 1.015988 -1.665446 10 6 0 -1.510279 -0.227861 -0.142806 11 6 0 -0.881163 -1.590424 0.278641 12 6 0 -1.349935 0.812084 0.993765 13 6 0 -2.997592 -0.431978 -0.467432 14 6 0 -0.814167 -2.562914 -0.903285 15 6 0 0.483999 -1.421556 0.894144 16 6 0 -3.942757 -0.784148 0.493864 17 6 0 -3.470350 -0.264286 -1.768848 18 6 0 2.651113 -0.991314 1.079928 19 6 0 -5.287145 -0.962665 0.219549 20 6 0 -4.810678 -0.434011 -2.097303 21 6 0 -3.184583 2.525707 1.303053 22 6 0 2.406357 -1.310017 2.386950 23 6 0 -5.698074 -0.780122 -1.091668 24 6 0 3.944759 -0.575510 0.504434 25 6 0 -2.785591 3.642711 -0.415869 26 6 0 5.143243 -0.716564 1.213975 27 6 0 3.977279 -0.024050 -0.781753 28 6 0 6.345945 -0.307067 0.661177 29 6 0 5.175265 0.386858 -1.344808 30 6 0 6.365647 0.248577 -0.623067 31 6 0 7.609878 0.672939 -1.200410 32 1 0 -1.538166 -2.008870 1.046696 33 1 0 -0.293308 1.071698 1.084134 34 1 0 -1.708878 0.423958 1.946045 35 1 0 -0.148187 -2.172048 -1.673113 36 1 0 -1.807144 -2.710101 -1.334748 37 1 0 -0.434968 -3.531400 -0.568729 38 1 0 -0.996057 1.174849 -1.371524 39 1 0 -2.754127 -0.000361 -2.537218 40 1 0 -5.985244 -1.232242 1.001561 41 1 0 -5.166314 -0.301486 -3.111713 42 1 0 -3.592572 2.113091 2.214401 43 1 0 3.089862 -1.315454 3.222842 44 1 0 -2.856100 4.391344 -1.191438 45 1 0 5.145778 -1.161762 2.202958 46 1 0 3.049076 0.078195 -1.331567 47 1 0 7.270721 -0.420728 1.215307 48 1 0 5.193846 0.815778 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605621 4.266513 6.290416 0.000000 5 N 5.066099 3.480174 6.087667 2.960156 0.000000 6 N 2.560480 5.323557 8.701115 3.096113 4.795677 7 N 5.960093 4.620117 6.403908 2.831144 1.352985 8 N 7.148104 4.672406 5.975265 4.776759 2.188824 9 N 9.352004 12.795375 15.734849 9.471112 11.019197 10 C 3.850970 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657720 2.930789 6.372649 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855214 14 C 3.924688 4.151213 6.406014 2.812124 5.018028 15 C 1.746906 4.154135 7.832252 3.017840 4.304757 16 C 5.227046 1.353844 3.587264 3.733066 3.357146 17 C 6.243277 3.614462 3.609800 2.744716 3.627640 18 C 2.535911 6.239156 9.955442 4.363787 5.636127 19 C 6.532829 2.334024 2.342933 4.863088 4.387374 20 C 7.389343 4.108552 2.353286 4.132157 4.599850 21 C 5.930203 3.536662 5.813591 4.191255 1.341758 22 C 1.716892 5.996602 10.135643 5.113758 5.850004 23 C 7.487791 3.589080 1.339357 4.989001 4.894733 24 C 3.983820 7.610674 11.107179 5.144339 6.580224 25 C 7.092849 5.155321 6.302021 4.038599 2.088036 26 C 4.711249 8.713755 12.414757 6.525734 7.759224 27 C 4.967387 8.004199 11.026747 4.823881 6.579841 28 C 6.084897 9.978950 13.511346 7.437222 8.760334 29 C 6.286411 9.363309 12.242404 5.992590 7.731092 30 C 6.763059 10.272281 13.434862 7.210090 8.749303 31 C 8.194839 11.664068 14.694799 8.436888 9.985357 32 H 2.779298 2.382557 6.067146 3.302696 4.078060 33 H 3.339769 3.899621 7.421166 2.561740 2.075120 34 H 3.325779 2.308598 6.396128 3.350247 2.059509 35 H 4.385405 4.993795 6.960767 2.518774 5.193365 36 H 4.793114 3.972435 5.478824 3.098255 5.152576 37 H 3.834864 4.670274 7.097213 3.840663 5.928394 38 H 5.210806 4.581359 6.362342 0.972311 2.492476 39 H 6.448016 4.490700 4.494592 2.324037 3.867796 40 H 6.939636 2.571278 2.606877 5.834842 5.072020 41 H 8.342152 5.191410 2.595903 4.751922 5.411323 42 H 5.804317 3.104398 5.821568 4.844606 2.128884 43 H 2.454333 6.803624 11.093147 6.153120 6.663976 44 H 8.041771 6.158722 6.757006 4.640948 3.128744 45 H 4.446546 8.707420 12.660963 7.039571 8.054203 46 H 4.890841 7.367167 10.095599 3.866962 5.864805 47 H 6.788565 10.847599 14.509562 8.485266 9.696798 48 H 7.106884 9.825594 12.351832 6.130617 7.992946 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.967008 2.255920 0.000000 9 N 7.609353 10.661743 12.728482 0.000000 10 C 3.196931 2.982343 4.422278 10.314617 0.000000 11 C 2.488813 4.473507 5.861846 10.037637 1.558840 12 C 3.531730 2.428256 3.602863 10.315876 1.548867 13 C 4.647680 3.362949 4.198837 11.763896 1.535951 14 C 3.030246 5.405440 6.924482 10.114484 2.552522 15 C 1.295840 4.929037 6.479996 8.866221 2.545058 16 C 5.505695 4.193474 4.365698 12.868796 2.575219 17 C 5.470966 3.662065 4.526254 12.153633 2.547002 18 C 1.378657 6.015537 7.783880 6.865633 4.403989 19 C 6.838585 5.090713 4.838886 14.168417 3.864707 20 C 6.810389 4.650270 4.984042 13.510875 3.841248 21 C 6.032742 2.199831 1.321740 12.260774 3.532130 22 C 2.313047 6.492853 7.965924 7.770599 4.786519 23 C 7.377650 5.257625 5.110420 14.436953 4.329314 24 C 2.455896 6.719585 8.645140 5.390218 5.504291 25 C 6.432637 1.322165 1.354816 11.766037 4.084399 26 C 3.735005 7.950733 9.791291 4.831918 6.808012 27 C 2.834484 6.439232 8.540993 4.834573 5.528389 28 C 4.871455 8.791639 10.712889 3.509025 7.897653 29 C 4.217424 7.446982 9.579272 3.511681 6.820498 30 C 5.066254 8.568601 10.617709 2.595390 7.904926 31 C 6.467857 9.696426 11.761376 1.159592 9.225358 32 H 3.327041 4.964207 5.975468 10.936029 2.141888 33 H 2.939773 2.716226 4.201011 9.323366 2.162234 34 H 3.962234 3.304016 3.918041 10.953555 2.197182 35 H 2.797707 5.326786 7.104452 9.325285 2.824358 36 H 4.063485 5.509550 6.830665 11.073336 2.769543 37 H 3.273770 6.411329 7.882639 10.187612 3.500153 38 H 3.758194 2.000489 4.091740 9.617083 1.934365 39 H 5.238240 3.568281 4.854979 11.447926 2.707789 40 H 7.574959 5.907525 5.355613 15.011363 4.726909 41 H 7.550669 5.241573 5.596604 13.919702 4.710246 42 H 6.354511 3.227528 2.150735 12.856401 3.920769 43 H 3.355149 7.339154 8.710668 7.736961 5.802736 44 H 7.158021 2.101002 2.148895 11.966992 4.924218 45 H 4.091403 8.409929 10.102328 5.634197 7.118839 46 H 2.460317 5.628498 7.797431 5.654457 4.721710 47 H 5.835830 9.771918 11.632978 3.488634 8.887499 48 H 4.849659 7.531537 9.719650 3.493039 7.131862 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490288 17 C 3.557351 3.645101 1.394742 3.617761 4.905882 18 C 3.671235 4.389539 5.883455 4.290830 2.217207 19 C 4.450871 4.387570 2.448597 4.881504 5.828531 20 C 4.735344 4.804601 2.437983 4.682948 6.160974 21 C 4.826769 2.529446 3.452170 6.031655 5.404312 22 C 3.915531 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078431 2.793470 5.202536 6.524793 24 C 4.936654 5.495329 7.011517 5.345917 3.583926 25 C 5.612031 3.472841 4.080526 6.529462 6.168724 26 C 6.158891 6.674325 8.317530 6.586541 4.723119 27 C 5.213676 5.677216 6.993856 5.423888 4.118817 28 C 7.350132 7.783938 9.412282 7.668351 5.971497 29 C 6.574615 6.944637 8.260501 6.690994 5.503748 30 C 7.530688 7.903284 9.389230 7.715747 6.299608 31 C 8.911127 9.225617 10.690020 9.029040 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175109 2.618515 34 H 2.742824 1.089183 2.866754 4.223812 3.053052 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771367 3.750352 39 H 3.737025 3.885828 2.128282 3.605532 4.927423 40 H 5.167451 5.066105 3.424094 5.669141 6.472904 41 H 5.614123 5.714870 3.422368 5.378884 7.016230 42 H 4.981459 2.865658 3.744810 6.269332 5.554750 43 H 4.951057 5.404350 7.173266 5.815713 3.496371 44 H 6.468621 4.455866 4.879410 7.253566 7.021091 45 H 6.341196 6.895832 8.601049 6.865342 4.848986 46 H 4.563315 5.029618 6.129373 4.699312 3.712501 47 H 8.288471 8.711178 10.405287 8.628025 6.867634 48 H 7.039489 7.344187 8.494951 7.041079 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790906 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490667 4.159603 6.817226 4.214675 4.792341 22 C 6.646168 7.273231 1.367401 8.000516 8.541750 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761992 1.475671 9.244409 9.134918 25 C 4.665161 4.190951 7.298586 5.279301 4.852614 26 C 9.114742 9.126651 2.510810 10.480574 10.494042 27 C 8.058034 7.516598 2.481969 9.365530 8.895331 28 C 10.301116 10.112691 3.780917 11.659916 11.493284 29 C 9.374983 8.680465 3.761655 10.664449 10.047842 30 C 10.420041 9.915780 4.270280 11.745837 11.293783 31 C 11.766777 11.134315 5.706052 13.077641 12.501998 32 H 2.754564 3.834605 4.311215 3.979141 4.803566 33 H 4.136552 4.474144 3.595226 5.461186 5.726721 34 H 2.925502 4.168560 4.665048 4.208029 5.167778 35 H 4.584847 3.832165 4.099932 5.608357 4.993949 36 H 3.407927 2.989433 5.353591 4.192825 3.844905 37 H 4.580511 4.618210 4.323656 5.546477 5.574692 38 H 4.000048 2.889827 4.899360 5.051130 4.203155 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387753 4.640380 7.064557 4.038723 5.153862 43 H 7.562231 8.310133 2.211255 8.906092 9.565532 44 H 5.550386 4.731342 8.028793 6.047006 5.284412 45 H 9.255542 9.529867 2.741095 10.621649 10.869815 46 H 7.277470 6.543044 2.667871 8.542947 7.913561 47 H 11.242537 11.149003 4.656681 12.608935 12.527320 48 H 9.698957 8.749936 4.629152 10.934664 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793832 8.835348 0.000000 24 C 7.815552 2.539695 9.776177 0.000000 25 C 2.088440 7.703352 5.338605 7.996122 0.000000 26 C 8.937166 3.036215 11.083960 1.399895 9.193807 27 C 7.882889 3.763268 9.709796 1.399801 7.701650 28 C 9.963312 4.416397 12.180092 2.421224 10.007284 29 C 9.026234 4.946944 10.938712 2.420742 8.650939 30 C 10.005107 5.212044 12.116566 2.794831 9.762594 31 C 11.234788 6.624040 13.387487 4.230629 10.839780 32 H 4.831024 4.224208 4.836038 5.693068 5.969550 33 H 3.243692 3.828588 6.113498 4.583727 3.882215 34 H 2.647356 4.487340 5.156665 5.919526 4.135012 35 H 6.336100 4.873695 5.751242 4.903351 6.507533 36 H 6.022377 5.793518 4.350086 6.404955 6.493067 37 H 6.910318 4.663015 5.961818 5.391751 7.550938 38 H 3.710501 5.645982 5.099920 5.567283 3.194691 39 H 4.616707 7.252118 3.371122 7.379534 4.215813 40 H 4.696464 8.505546 2.160668 9.964105 6.001004 41 H 5.604501 9.412639 2.142998 9.806287 5.337799 42 H 1.080399 6.909023 4.871746 8.183149 3.147900 43 H 7.603208 1.079780 9.804560 2.944165 8.505561 44 H 3.132249 8.544228 5.901764 8.590536 1.080246 45 H 9.154352 2.749593 11.339724 2.161278 9.635758 46 H 7.196530 4.020895 8.792434 2.144873 6.898378 47 H 10.862898 5.081892 13.177289 3.404603 10.968213 48 H 9.294943 5.885238 11.078804 3.404178 8.681383 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807294 6.140265 8.074897 7.518574 8.387755 33 H 5.724580 4.787495 6.794083 6.022795 6.923420 34 H 6.984860 6.322497 8.189351 7.630368 8.475202 35 H 6.201043 4.735809 7.148484 5.915651 7.027949 36 H 7.666684 6.401579 8.731045 7.638409 8.720939 37 H 6.497520 5.640462 7.608534 6.886927 7.780717 38 H 6.924829 5.149686 7.760990 6.221485 7.457403 39 H 8.772277 6.956583 9.650654 8.027892 9.321815 40 H 11.142453 10.192732 12.370531 11.518850 12.544989 41 H 11.187977 9.439861 12.114737 10.513992 11.810252 42 H 9.237005 8.417063 10.346198 9.618879 10.521111 43 H 2.934380 4.300234 4.263924 5.301905 5.288476 44 H 9.791130 8.146079 10.496899 8.975649 10.125522 45 H 1.084572 3.401217 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236413 3.322796 0.000000 34 H 9.838770 2.599350 1.779409 0.000000 35 H 8.276773 3.058763 4.259737 4.719460 0.000000 36 H 10.007163 2.497068 4.737584 4.538236 1.776550 37 H 9.099178 2.478859 4.892907 4.857138 1.774753 38 H 8.622257 4.034567 2.556317 3.475373 3.465770 39 H 10.471532 4.284519 4.507675 4.623011 3.500546 40 H 13.903443 4.514609 6.141099 4.682131 6.489095 41 H 12.955063 5.776762 6.575482 6.169363 5.545284 42 H 11.799571 4.751282 3.639663 2.544306 6.733422 43 H 6.629435 5.160918 4.660301 5.261527 5.932039 44 H 11.106904 6.907165 4.771392 5.186528 7.116383 45 H 4.584848 6.835908 5.985295 7.040370 6.638574 46 H 4.601286 5.572680 4.241956 5.787955 3.924632 47 H 2.673354 8.952492 7.710971 9.048794 8.151704 48 H 2.675252 8.048004 6.473107 8.134734 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807087 0.000000 39 H 3.112138 4.660652 2.414698 0.000000 40 H 5.009883 6.209468 6.026408 4.947787 0.000000 41 H 4.499229 6.267754 4.753826 2.497872 4.296042 42 H 6.248792 7.041062 4.525599 5.267594 4.288019 43 H 6.833544 5.631239 6.633592 8.310232 9.343370 44 H 7.179928 8.307798 3.719950 4.594408 6.798933 45 H 7.953354 6.666496 7.480562 9.285829 11.195891 46 H 5.599775 5.074413 4.191343 5.927642 9.422297 47 H 9.703177 8.499219 8.807791 10.712410 13.282502 48 H 7.902962 7.329391 6.275537 7.992192 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055933 0.000000 43 H 10.455580 7.578048 0.000000 44 H 5.572000 4.163240 9.349218 0.000000 45 H 11.632929 9.331857 2.300124 10.314502 0.000000 46 H 8.414613 7.799115 4.763041 7.313959 4.292612 47 H 13.168795 11.199535 4.723379 11.467387 2.457635 48 H 10.448744 9.981457 6.318028 8.882915 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832968 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523388895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101646471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1582 763. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2435 933. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000139 -0.000001716 -0.000001057 2 9 0.000000091 -0.000001229 -0.000000338 3 9 -0.000000022 0.000000879 -0.000000285 4 8 -0.000000078 0.000000806 0.000000276 5 7 -0.000000006 -0.000000382 0.000001445 6 7 -0.000000140 -0.000000131 -0.000000704 7 7 -0.000000182 0.000000081 0.000001832 8 7 0.000000033 -0.000000378 0.000002701 9 7 -0.000000117 0.000001119 0.000000438 10 6 0.000000055 0.000000079 -0.000000107 11 6 0.000000053 -0.000000225 -0.000000918 12 6 0.000000064 -0.000000682 0.000000664 13 6 0.000000011 0.000000288 -0.000000030 14 6 -0.000000032 0.000000604 -0.000001584 15 6 0.000000086 -0.000000638 -0.000001037 16 6 0.000000046 -0.000000338 -0.000000408 17 6 -0.000000160 0.000001136 -0.000000057 18 6 0.000000124 -0.000000648 -0.000000642 19 6 -0.000000071 -0.000000183 -0.000000375 20 6 -0.000000019 0.000001374 -0.000000015 21 6 0.000000027 -0.000000869 0.000001888 22 6 0.000000090 -0.000001701 -0.000000915 23 6 -0.000000071 0.000000722 -0.000000229 24 6 0.000000046 -0.000000344 -0.000000441 25 6 0.000000120 0.000000276 0.000002652 26 6 -0.000000020 -0.000000814 -0.000000608 27 6 -0.000000061 0.000000464 -0.000000081 28 6 0.000000017 -0.000000475 -0.000000230 29 6 -0.000000159 0.000000902 -0.000000016 30 6 -0.000000118 0.000000386 0.000000046 31 6 0.000000230 0.000000880 0.000000030 32 1 0.000000036 -0.000000696 -0.000001217 33 1 0.000000045 -0.000000727 0.000000810 34 1 0.000000077 -0.000001341 0.000000442 35 1 -0.000000069 0.000001096 -0.000001374 36 1 -0.000000051 0.000000871 -0.000001668 37 1 -0.000000013 0.000000363 -0.000002269 38 1 -0.000000034 0.000000915 0.000000897 39 1 -0.000000117 0.000001644 0.000000191 40 1 0.000000043 -0.000000694 -0.000000498 41 1 -0.000000120 0.000002032 0.000000098 42 1 0.000000113 -0.000001503 0.000001622 43 1 0.000000131 -0.000002182 -0.000000942 44 1 -0.000000069 0.000000769 0.000003102 45 1 0.000000100 -0.000001407 -0.000000926 46 1 -0.000000050 0.000000843 -0.000000032 47 1 0.000000075 -0.000000759 -0.000000491 48 1 -0.000000073 0.000001533 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000074 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= -1.00D-11 DEPred=-5.76D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.14540502D-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= 2.30446605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 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0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.287885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751539 -1.717620 2.594850 2 9 0 -3.548879 -0.960047 1.777145 3 9 0 -6.994224 -0.946773 -1.385118 4 8 0 -0.814737 0.224323 -1.276520 5 7 0 -2.100889 2.015145 0.698652 6 7 0 1.550640 -1.061467 0.252424 7 7 0 -1.835330 2.723417 -0.423131 8 7 0 -3.641071 3.568966 0.632103 9 7 0 8.615206 1.016029 -1.665427 10 6 0 -1.510280 -0.227871 -0.142820 11 6 0 -0.881169 -1.590438 0.278619 12 6 0 -1.349922 0.812069 0.993753 13 6 0 -2.997596 -0.431979 -0.467437 14 6 0 -0.814175 -2.562921 -0.903312 15 6 0 0.483992 -1.421579 0.894126 16 6 0 -3.942758 -0.784144 0.493864 17 6 0 -3.470360 -0.264288 -1.768852 18 6 0 2.651104 -0.991330 1.079923 19 6 0 -5.287149 -0.962656 0.219555 20 6 0 -4.810690 -0.434008 -2.097299 21 6 0 -3.184526 2.525732 1.303092 22 6 0 2.406346 -1.310063 2.386938 23 6 0 -5.698083 -0.780112 -1.091660 24 6 0 3.944749 -0.575511 0.504437 25 6 0 -2.785561 3.642726 -0.415842 26 6 0 5.143221 -0.716473 1.214016 27 6 0 3.977281 -0.024130 -0.781784 28 6 0 6.345922 -0.306966 0.661222 29 6 0 5.175266 0.386787 -1.344836 30 6 0 6.365636 0.248597 -0.623057 31 6 0 7.609865 0.672969 -1.200397 32 1 0 -1.538174 -2.008886 1.046670 33 1 0 -0.293293 1.071675 1.084118 34 1 0 -1.708863 0.423940 1.946033 35 1 0 -0.148193 -2.172052 -1.673138 36 1 0 -1.807151 -2.710103 -1.334777 37 1 0 -0.434979 -3.531410 -0.568762 38 1 0 -0.996063 1.174840 -1.371540 39 1 0 -2.754140 -0.000367 -2.537226 40 1 0 -5.985244 -1.232228 1.001571 41 1 0 -5.166330 -0.301483 -3.111708 42 1 0 -3.592495 2.113127 2.214454 43 1 0 3.089850 -1.315521 3.222831 44 1 0 -2.856075 4.391361 -1.191409 45 1 0 5.145750 -1.161600 2.203031 46 1 0 3.049088 0.078047 -1.331627 47 1 0 7.270688 -0.420553 1.215383 48 1 0 5.193854 0.815645 -2.340358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442539 0.000000 3 F 8.742494 4.676589 0.000000 4 O 4.605634 4.266513 6.290415 0.000000 5 N 5.066108 3.480171 6.087675 2.960157 0.000000 6 N 2.560480 5.323547 8.701115 3.096116 4.795657 7 N 5.960109 4.620105 6.403897 2.831139 1.352985 8 N 7.148104 4.672428 5.975343 4.776782 2.188824 9 N 9.352008 12.795357 15.734849 9.471107 11.019156 10 C 3.850976 2.894519 5.668666 1.404825 2.467390 11 C 2.836694 3.124044 6.368027 2.390864 3.829409 12 C 3.657728 2.930787 6.372652 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418723 2.855217 14 C 3.924682 4.151224 6.406019 2.812120 5.018029 15 C 1.746907 4.154129 7.832249 3.017846 4.304752 16 C 5.227039 1.353844 3.587265 3.733065 3.357147 17 C 6.243276 3.614462 3.609800 2.744716 3.627649 18 C 2.535912 6.239142 9.955440 4.363793 5.636107 19 C 6.532820 2.334025 2.342934 4.863088 4.387377 20 C 7.389338 4.108552 2.353285 4.132157 4.599860 21 C 5.930201 3.536685 5.813654 4.191274 1.341758 22 C 1.716892 5.996588 10.135636 5.113769 5.849999 23 C 7.487783 3.589080 1.339357 4.989001 4.894740 24 C 3.983821 7.610659 11.107178 5.144341 6.580195 25 C 7.092859 5.155324 6.302050 4.038612 2.088035 26 C 4.711249 8.713728 12.414754 6.525728 7.759154 27 C 4.967391 8.004196 11.026749 4.823891 6.579854 28 C 6.084898 9.978923 13.511342 7.437214 8.760264 29 C 6.286415 9.363303 12.242406 5.992595 7.731095 30 C 6.763063 10.272264 13.434861 7.210087 8.749266 31 C 8.194843 11.664050 14.694798 8.436883 9.985318 32 H 2.779296 2.382560 6.067138 3.302695 4.078062 33 H 3.339783 3.899619 7.421169 2.561741 2.075120 34 H 3.325781 2.308594 6.396129 3.350247 2.059509 35 H 4.385402 4.993804 6.960776 2.518770 5.193364 36 H 4.793108 3.972452 5.478832 3.098248 5.152581 37 H 3.834854 4.670285 7.097217 3.840660 5.928395 38 H 5.210824 4.581357 6.362340 0.972311 2.492478 39 H 6.448018 4.490700 4.494591 2.324037 3.867807 40 H 6.939624 2.571277 2.606878 5.834842 5.072021 41 H 8.342148 5.191410 2.595902 4.751921 5.411334 42 H 5.804305 3.104439 5.821654 4.844627 2.128883 43 H 2.454331 6.803609 11.093138 6.153135 6.663977 44 H 8.041783 6.158722 6.757031 4.640960 3.128744 45 H 4.446547 8.707387 12.660962 7.039564 8.054108 46 H 4.890846 7.367176 10.095605 3.866986 5.864866 47 H 6.788565 10.847565 14.509556 8.485254 9.696705 48 H 7.106889 9.825594 12.351836 6.130626 7.992976 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966988 2.255920 0.000000 9 N 7.609352 10.661715 12.728411 0.000000 10 C 3.196925 2.982336 4.422301 10.314605 0.000000 11 C 2.488813 4.473502 5.861866 10.037635 1.558840 12 C 3.531709 2.428257 3.602865 10.315843 1.548867 13 C 4.647678 3.362938 4.198882 11.763889 1.535951 14 C 3.030254 5.405433 6.924513 10.114491 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505689 4.193461 4.365741 12.868784 2.575219 17 C 5.470968 3.662058 4.526319 12.153633 2.547002 18 C 1.378657 6.015530 7.783850 6.865635 4.403986 19 C 6.838581 5.090700 4.838942 14.168409 3.864707 20 C 6.810391 4.650262 4.984119 13.510877 3.841248 21 C 6.032719 2.199830 1.321740 12.260709 3.532151 22 C 2.313046 6.492862 7.965904 7.770605 4.786520 23 C 7.377649 5.257614 5.110493 14.436951 4.329314 24 C 2.455896 6.719570 8.645094 5.390220 5.504284 25 C 6.432623 1.322165 1.354816 11.765988 4.084409 26 C 3.735013 7.950677 9.791190 4.831918 6.807996 27 C 2.834474 6.439261 8.541001 4.834574 5.528391 28 C 4.871460 8.791583 10.712784 3.509026 7.897636 29 C 4.217416 7.447002 9.579267 3.511682 6.820496 30 C 5.066253 8.568579 10.617648 2.595391 7.904916 31 C 6.467856 9.696401 11.761310 1.159592 9.225347 32 H 3.327041 4.964202 5.975489 10.936028 2.141887 33 H 2.939744 2.716234 4.201000 9.323328 2.162234 34 H 3.962209 3.304016 3.918039 10.953520 2.197181 35 H 2.797717 5.326778 7.104479 9.325292 2.824357 36 H 4.063492 5.509540 6.830710 11.073343 2.769544 37 H 3.273782 6.411322 7.882668 10.187626 3.500153 38 H 3.758194 2.000485 4.091760 9.617072 1.934365 39 H 5.238244 3.568278 4.855042 11.447930 2.707789 40 H 7.574954 5.907511 5.355662 15.011351 4.726909 41 H 7.550672 5.241567 5.596688 13.919709 4.710246 42 H 6.354482 3.227528 2.150735 12.856324 3.920795 43 H 3.355149 7.339173 8.710648 7.736974 5.802739 44 H 7.158011 2.101002 2.148894 11.966948 4.924226 45 H 4.091420 8.409849 10.102193 5.634195 7.118821 46 H 2.460297 5.628578 7.797499 5.654458 4.721725 47 H 5.835838 9.771839 11.632840 3.488634 8.887476 48 H 4.849647 7.531586 9.719681 3.493040 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532048 3.908509 3.081920 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860593 4.490284 17 C 3.557348 3.645104 1.394742 3.617761 4.905882 18 C 3.671236 4.389520 5.883453 4.290837 2.217207 19 C 4.450871 4.387571 2.448597 4.881514 5.828527 20 C 4.735341 4.804604 2.437983 4.682949 6.160973 21 C 4.826785 2.529447 3.452213 6.031681 5.404308 22 C 3.915530 4.533648 6.174227 4.771494 2.436466 23 C 5.073160 5.078434 2.793471 5.202542 6.524790 24 C 4.936655 5.495303 7.011512 5.345925 3.583926 25 C 5.612040 3.472842 4.080544 6.529475 6.168726 26 C 6.158901 6.674269 8.317519 6.586578 4.723126 27 C 5.213666 5.677222 6.993859 5.423862 4.118811 28 C 7.350138 7.783883 9.412271 7.668383 5.971501 29 C 6.574605 6.944634 8.260501 6.690973 5.503743 30 C 7.530687 7.903253 9.389223 7.715754 6.299608 31 C 8.911125 9.225586 10.690013 9.029047 7.717008 32 H 1.093918 2.827725 2.628511 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175103 2.618508 34 H 2.742821 1.089183 2.866753 4.223811 3.053042 35 H 2.164460 4.178689 3.549742 1.090386 2.748402 36 H 2.171207 4.246977 2.712801 1.092624 3.446396 37 H 2.164373 4.705782 4.022903 1.092559 2.726892 38 H 3.222265 2.418973 2.721287 3.771363 3.750359 39 H 3.737021 3.885832 2.128282 3.605526 4.927425 40 H 5.167451 5.066105 3.424094 5.669151 6.472898 41 H 5.614119 5.714873 3.422368 5.378882 7.016229 42 H 4.981480 2.865658 3.744864 6.269366 5.554742 43 H 4.951056 5.404351 7.173265 5.815709 3.496370 44 H 6.468629 4.455868 4.879423 7.253578 7.021095 45 H 6.341216 6.895759 8.601037 6.865404 4.849001 46 H 4.563295 5.029659 6.129384 4.699252 3.712489 47 H 8.288481 8.711108 10.405271 8.628071 6.867641 48 H 7.039473 7.344203 8.494955 7.041038 6.135947 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623097 6.790908 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755000 1.390384 8.129190 2.423695 0.000000 21 C 3.490709 4.159658 6.817192 4.214727 4.792403 22 C 6.646160 7.273232 1.367401 8.000506 8.541748 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890273 7.761994 1.475672 9.244402 9.134920 25 C 4.665173 4.190983 7.298569 5.279319 4.852649 26 C 9.114725 9.126650 2.510811 10.480561 10.494043 27 C 8.058034 7.516604 2.481969 9.365531 8.895336 28 C 10.301099 10.112689 3.780918 11.659903 11.493284 29 C 9.374980 8.680469 3.761655 10.664447 10.047846 30 C 10.420031 9.915781 4.270281 11.745830 11.293786 31 C 11.766766 11.134315 5.706054 13.077633 12.502000 32 H 2.754561 3.834596 4.311216 3.979136 4.803555 33 H 4.136552 4.474147 3.595202 5.461187 5.726725 34 H 2.925500 4.168561 4.665024 4.208028 5.167779 35 H 4.584856 3.832169 4.099941 5.608368 4.993955 36 H 3.407941 2.989431 5.353597 4.192840 3.844905 37 H 4.580520 4.618208 4.323665 5.546485 5.574691 38 H 4.000045 2.889826 4.899366 5.051127 4.203153 39 H 3.348824 1.083062 6.578939 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.837999 2.163553 8.897075 3.398391 1.083083 42 H 3.387815 4.640446 7.064513 4.038800 5.153941 43 H 7.562221 8.310135 2.211256 8.906081 9.565531 44 H 5.550394 4.731369 8.028782 6.047018 5.284443 45 H 9.255523 9.529868 2.741099 10.621635 10.869818 46 H 7.277479 6.543055 2.667870 8.542955 7.913568 47 H 11.242515 11.148999 4.656682 12.608918 12.527319 48 H 9.698959 8.749942 4.629152 10.934666 10.085217 21 22 23 24 25 21 C 0.000000 22 C 6.866287 0.000000 23 C 4.793893 8.835342 0.000000 24 C 7.815505 2.539697 9.776175 0.000000 25 C 2.088440 7.703349 5.338633 7.996093 0.000000 26 C 8.937068 3.036211 11.083955 1.399896 9.193728 27 C 7.882891 3.763277 9.709799 1.399801 7.701673 28 C 9.963213 4.416396 12.180087 2.421225 10.007203 29 C 9.026225 4.946953 10.938714 2.420743 8.650950 30 C 10.005048 5.212050 12.116565 2.794832 9.762553 31 C 11.234726 6.624046 13.387484 4.230630 10.839735 32 H 4.831044 4.224206 4.836029 5.693069 5.969558 33 H 3.243680 3.828585 6.113500 4.583694 3.882214 34 H 2.647354 4.487328 5.156665 5.919496 4.135011 35 H 6.336122 4.873696 5.751251 4.903361 6.507545 36 H 6.022416 5.793517 4.350094 6.404963 6.493086 37 H 6.910342 4.663011 5.961823 5.391763 7.550950 38 H 3.710517 5.645997 5.099918 5.567283 3.194702 39 H 4.616758 7.252124 3.371122 7.379540 4.215849 40 H 4.696510 8.505533 2.160668 9.964095 6.001017 41 H 5.604565 9.412639 2.142998 9.806292 5.337840 42 H 1.080399 6.908985 4.871829 8.183091 3.147900 43 H 7.603184 1.079780 9.804553 2.944170 8.505563 44 H 3.132249 8.544231 5.901787 8.590513 1.080246 45 H 9.154223 2.749581 11.339720 2.161279 9.635649 46 H 7.196586 4.020907 8.792441 2.144872 6.898458 47 H 10.862770 5.081888 13.177281 3.404603 10.968103 48 H 9.294965 5.885249 11.078808 3.404179 8.681429 26 27 28 29 30 26 C 0.000000 27 C 2.412876 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807304 6.140256 8.074905 7.518566 8.387755 33 H 5.724511 4.787502 6.794017 6.022792 6.923383 34 H 6.984801 6.322498 8.189293 7.630362 8.475169 35 H 6.201083 4.735780 7.148518 5.915628 7.027957 36 H 7.666719 6.401555 8.731076 7.638389 8.720946 37 H 6.497575 5.640428 7.608582 6.886901 7.780730 38 H 6.924808 5.149707 7.760967 6.221498 7.457396 39 H 8.772282 6.956591 9.650658 8.027899 9.321820 40 H 11.142435 10.192730 12.370513 11.518846 12.544978 41 H 11.187983 9.439867 12.114743 10.513999 11.810259 42 H 9.236896 8.417055 10.346087 9.618858 10.521041 43 H 2.934371 4.300252 4.263922 5.301924 5.288487 44 H 9.791056 8.146110 10.496822 8.975667 10.125486 45 H 1.084572 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236375 3.322798 0.000000 34 H 9.838736 2.599352 1.779409 0.000000 35 H 8.276780 3.058763 4.259728 4.719456 0.000000 36 H 10.007169 2.497068 4.737581 4.538238 1.776550 37 H 9.099191 2.478859 4.892901 4.857136 1.774753 38 H 8.622247 4.034567 2.556322 3.475374 3.465765 39 H 10.471537 4.284510 4.507679 4.623013 3.500546 40 H 13.903432 4.514605 6.141098 4.682129 6.489106 41 H 12.955069 5.776751 6.575486 6.169365 5.545288 42 H 11.799497 4.751309 3.639645 2.544302 6.733450 43 H 6.629448 5.160914 4.660306 5.261519 5.932038 44 H 11.106864 6.907171 4.771393 5.186527 7.116395 45 H 4.584847 6.835928 5.985204 7.040292 6.638640 46 H 4.601286 5.572663 4.242008 5.787987 3.924562 47 H 2.673355 8.952503 7.710887 9.048721 8.151754 48 H 2.675252 8.047990 6.473127 8.134745 6.157027 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807084 0.000000 39 H 3.112128 4.660646 2.414699 0.000000 40 H 5.009900 6.209479 6.026405 4.947787 0.000000 41 H 4.499225 6.267750 4.753824 2.497872 4.296042 42 H 6.248843 7.041094 4.525615 5.267652 4.288091 43 H 6.833540 5.631230 6.633613 8.310240 9.343353 44 H 7.179944 8.307810 3.719960 4.594441 6.798942 45 H 7.953414 6.666586 7.480533 9.285836 11.195871 46 H 5.599719 5.074334 4.191395 5.927653 9.422303 47 H 9.703222 8.499288 8.807759 10.712413 13.282479 48 H 7.902921 7.329338 6.275564 7.992199 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.056013 0.000000 43 H 10.455581 7.578007 0.000000 44 H 5.572038 4.163240 9.349227 0.000000 45 H 11.632939 9.331715 2.300090 10.314398 0.000000 46 H 8.414620 7.799158 4.763065 7.314048 4.292613 47 H 13.168801 11.199394 4.723370 11.467279 2.457632 48 H 10.448750 9.981468 6.318051 8.882972 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832948 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516087952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7094346808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000115 -0.000001974 -0.000001341 2 9 0.000000049 -0.000001184 -0.000000565 3 9 -0.000000035 0.000000901 -0.000000234 4 8 0.000000053 0.000000839 0.000000139 5 7 0.000000111 -0.000000597 0.000001810 6 7 0.000000233 -0.000000148 -0.000000780 7 7 0.000000129 0.000000551 0.000001913 8 7 -0.000000075 -0.000000795 0.000002370 9 7 -0.000000031 0.000001070 0.000000304 10 6 -0.000000117 0.000000073 0.000000102 11 6 -0.000000018 -0.000000199 -0.000000937 12 6 -0.000000124 -0.000000645 0.000000577 13 6 0.000000018 0.000000275 -0.000000387 14 6 -0.000000010 0.000000504 -0.000001703 15 6 -0.000000056 -0.000000529 -0.000000546 16 6 -0.000000178 -0.000000455 -0.000000019 17 6 -0.000000031 0.000001154 0.000000056 18 6 -0.000000159 -0.000001048 -0.000000901 19 6 0.000000237 -0.000000151 -0.000000216 20 6 -0.000000196 0.000001346 0.000000023 21 6 0.000000036 -0.000000913 0.000002017 22 6 0.000000108 -0.000001275 -0.000000665 23 6 -0.000000054 0.000000707 -0.000000422 24 6 0.000000139 -0.000000358 -0.000000460 25 6 -0.000000050 0.000000437 0.000002565 26 6 0.000000230 -0.000000790 -0.000000574 27 6 -0.000000041 0.000000627 -0.000000254 28 6 -0.000000005 -0.000000465 -0.000000382 29 6 0.000000021 0.000000879 0.000000201 30 6 0.000000022 0.000000415 -0.000000229 31 6 -0.000000306 0.000000838 0.000000477 32 1 0.000000082 -0.000000718 -0.000001212 33 1 0.000000061 -0.000000740 0.000000754 34 1 0.000000100 -0.000001273 0.000000414 35 1 -0.000000069 0.000001109 -0.000001357 36 1 -0.000000038 0.000000895 -0.000001652 37 1 -0.000000049 0.000000385 -0.000002238 38 1 -0.000000102 0.000000874 0.000000919 39 1 -0.000000058 0.000001688 0.000000218 40 1 0.000000006 -0.000000700 -0.000000523 41 1 -0.000000137 0.000002047 0.000000055 42 1 0.000000109 -0.000001429 0.000001645 43 1 0.000000157 -0.000002091 -0.000000965 44 1 -0.000000041 0.000000757 0.000003073 45 1 0.000000069 -0.000001519 -0.000000950 46 1 -0.000000042 0.000000887 0.000000010 47 1 0.000000048 -0.000000827 -0.000000533 48 1 -0.000000115 0.000001568 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000000868 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 0.000000073 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= 4.23D-11 DEPred=-6.29D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.04286765D-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: 0.53830 0.46170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.866248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717600 2.594860 2 9 0 -3.548882 -0.960045 1.777147 3 9 0 -6.994219 -0.946774 -1.385125 4 8 0 -0.814733 0.224328 -1.276511 5 7 0 -2.100896 2.015148 0.698654 6 7 0 1.550643 -1.061466 0.252428 7 7 0 -1.835329 2.723424 -0.423125 8 7 0 -3.641104 3.568942 0.632076 9 7 0 8.615211 1.016015 -1.665435 10 6 0 -1.510279 -0.227867 -0.142813 11 6 0 -0.881166 -1.590433 0.278629 12 6 0 -1.349926 0.812076 0.993759 13 6 0 -2.997594 -0.431978 -0.467435 14 6 0 -0.814172 -2.562918 -0.903300 15 6 0 0.483996 -1.421570 0.894134 16 6 0 -3.942757 -0.784143 0.493864 17 6 0 -3.470354 -0.264286 -1.768850 18 6 0 2.651108 -0.991325 1.079924 19 6 0 -5.287147 -0.962656 0.219553 20 6 0 -4.810683 -0.434007 -2.097301 21 6 0 -3.184553 2.525717 1.303074 22 6 0 2.406351 -1.310044 2.386943 23 6 0 -5.698078 -0.780113 -1.091664 24 6 0 3.944754 -0.575512 0.504435 25 6 0 -2.785576 3.642716 -0.415854 26 6 0 5.143230 -0.716511 1.213998 27 6 0 3.977280 -0.024098 -0.781772 28 6 0 6.345932 -0.307008 0.661203 29 6 0 5.175265 0.386816 -1.344825 30 6 0 6.365640 0.248590 -0.623062 31 6 0 7.609870 0.672958 -1.200403 32 1 0 -1.538171 -2.008879 1.046682 33 1 0 -0.293297 1.071685 1.084125 34 1 0 -1.708867 0.423948 1.946040 35 1 0 -0.148190 -2.172051 -1.673126 36 1 0 -1.807149 -2.710101 -1.334764 37 1 0 -0.434977 -3.531407 -0.568747 38 1 0 -0.996059 1.174844 -1.371532 39 1 0 -2.754132 -0.000365 -2.537222 40 1 0 -5.985244 -1.232229 1.001566 41 1 0 -5.166322 -0.301482 -3.111711 42 1 0 -3.592532 2.113106 2.214429 43 1 0 3.089856 -1.315493 3.222835 44 1 0 -2.856089 4.391350 -1.191422 45 1 0 5.145762 -1.161668 2.203000 46 1 0 3.049083 0.078107 -1.331603 47 1 0 7.270702 -0.420624 1.215351 48 1 0 5.193850 0.815700 -2.340336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605629 4.266513 6.290415 0.000000 5 N 5.066105 3.480170 6.087670 2.960157 0.000000 6 N 2.560480 5.323552 8.701115 3.096114 4.795666 7 N 5.960103 4.620109 6.403901 2.831142 1.352985 8 N 7.148105 4.672411 5.975297 4.776769 2.188824 9 N 9.352006 12.795364 15.734847 9.471107 11.019171 10 C 3.850974 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368028 2.390864 3.829409 12 C 3.657726 2.930788 6.372651 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855215 14 C 3.924685 4.151220 6.406017 2.812122 5.018028 15 C 1.746906 4.154133 7.832250 3.017843 4.304754 16 C 5.227044 1.353844 3.587265 3.733066 3.357145 17 C 6.243277 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239149 9.955440 4.363789 5.636115 19 C 6.532826 2.334025 2.342933 4.863088 4.387374 20 C 7.389341 4.108552 2.353285 4.132157 4.599856 21 C 5.930203 3.536668 5.813619 4.191264 1.341758 22 C 1.716892 5.996595 10.135639 5.113763 5.850000 23 C 7.487788 3.589080 1.339357 4.989001 4.894736 24 C 3.983821 7.610666 11.107178 5.144339 6.580207 25 C 7.092856 5.155318 6.302030 4.038605 2.088036 26 C 4.711249 8.713740 12.414755 6.525729 7.759182 27 C 4.967390 8.004197 11.026747 4.823885 6.579849 28 C 6.084897 9.978934 13.511343 7.437215 8.760292 29 C 6.286413 9.363305 12.242403 5.992591 7.731093 30 C 6.763061 10.272271 13.434860 7.210086 8.749280 31 C 8.194841 11.664058 14.694797 8.436883 9.985332 32 H 2.779297 2.382559 6.067142 3.302696 4.078060 33 H 3.339778 3.899620 7.421167 2.561740 2.075120 34 H 3.325780 2.308596 6.396130 3.350247 2.059509 35 H 4.385402 4.993801 6.960773 2.518773 5.193365 36 H 4.793111 3.972445 5.478828 3.098251 5.152578 37 H 3.834858 4.670281 7.097215 3.840662 5.928395 38 H 5.210816 4.581357 6.362340 0.972311 2.492478 39 H 6.448017 4.490700 4.494592 2.324037 3.867803 40 H 6.939631 2.571278 2.606877 5.834842 5.072019 41 H 8.342150 5.191410 2.595902 4.751922 5.411330 42 H 5.804311 3.104413 5.821609 4.844616 2.128883 43 H 2.454332 6.803616 11.093143 6.153127 6.663975 44 H 8.041779 6.158717 6.757012 4.640953 3.128744 45 H 4.446546 8.707402 12.660962 7.039566 8.054146 46 H 4.890844 7.367172 10.095601 3.866974 5.864841 47 H 6.788565 10.847580 14.509558 8.485257 9.696742 48 H 7.106887 9.825594 12.351833 6.130621 7.992963 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609352 10.661724 12.728443 0.000000 10 C 3.196927 2.982340 4.422288 10.314609 0.000000 11 C 2.488813 4.473505 5.861854 10.037636 1.558840 12 C 3.531718 2.428256 3.602864 10.315855 1.548867 13 C 4.647678 3.362943 4.198856 11.763890 1.535951 14 C 3.030250 5.405437 6.924495 10.114489 2.552522 15 C 1.295839 4.929038 6.479995 8.866221 2.545058 16 C 5.505692 4.193466 4.365713 12.868788 2.575219 17 C 5.470966 3.662062 4.526283 12.153631 2.547002 18 C 1.378657 6.015533 7.783864 6.865634 4.403987 19 C 6.838583 5.090704 4.838906 14.168411 3.864707 20 C 6.810389 4.650266 4.984076 13.510874 3.841248 21 C 6.032729 2.199831 1.321740 12.260737 3.532139 22 C 2.313047 6.492857 7.965914 7.770602 4.786519 23 C 7.377649 5.257618 5.110450 14.436950 4.329314 24 C 2.455896 6.719576 8.645116 5.390219 5.504286 25 C 6.432630 1.322165 1.354816 11.766008 4.084403 26 C 3.735010 7.950699 9.791235 4.831918 6.808002 27 C 2.834478 6.439249 8.541000 4.834573 5.528389 28 C 4.871458 8.791605 10.712830 3.509026 7.897642 29 C 4.217419 7.446993 9.579271 3.511681 6.820496 30 C 5.066254 8.568587 10.617676 2.595391 7.904919 31 C 6.467857 9.696409 11.761340 1.159592 9.225350 32 H 3.327041 4.964204 5.975476 10.936028 2.141887 33 H 2.939757 2.716230 4.201006 9.323342 2.162234 34 H 3.962219 3.304016 3.918040 10.953532 2.197181 35 H 2.797712 5.326783 7.104464 9.325289 2.824358 36 H 4.063489 5.509545 6.830684 11.073340 2.769543 37 H 3.273778 6.411326 7.882651 10.187623 3.500153 38 H 3.758193 2.000488 4.091749 9.617074 1.934365 39 H 5.238241 3.568281 4.855009 11.447926 2.707789 40 H 7.574957 5.907515 5.355629 15.011355 4.726909 41 H 7.550670 5.241571 5.596642 13.919703 4.710246 42 H 6.354494 3.227528 2.150735 12.856357 3.920780 43 H 3.355150 7.339163 8.710658 7.736967 5.802737 44 H 7.158016 2.101002 2.148895 11.966967 4.924221 45 H 4.091413 8.409881 10.102252 5.634196 7.118828 46 H 2.460305 5.628545 7.797472 5.654458 4.721718 47 H 5.835835 9.771870 11.632900 3.488634 8.887485 48 H 4.849652 7.531565 9.719670 3.493040 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860589 4.490286 17 C 3.557349 3.645104 1.394742 3.617760 4.905882 18 C 3.671235 4.389528 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881510 5.828529 20 C 4.735343 4.804604 2.437983 4.682948 6.160973 21 C 4.826776 2.529446 3.452189 6.031666 5.404309 22 C 3.915530 4.533649 6.174228 4.771495 2.436466 23 C 5.073161 5.078433 2.793470 5.202539 6.524791 24 C 4.936654 5.495313 7.011513 5.345922 3.583926 25 C 5.612035 3.472841 4.080532 6.529467 6.168725 26 C 6.158897 6.674291 8.317523 6.586564 4.723123 27 C 5.213670 5.677219 6.993857 5.423873 4.118814 28 C 7.350136 7.783905 9.412275 7.668370 5.971499 29 C 6.574609 6.944634 8.260500 6.690982 5.503745 30 C 7.530688 7.903264 9.389225 7.715751 6.299608 31 C 8.911126 9.225597 10.690014 9.029045 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618511 34 H 2.742822 1.089183 2.866755 4.223811 3.053045 35 H 2.164460 4.178691 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721288 3.771365 3.750356 39 H 3.737022 3.885831 2.128282 3.605528 4.927424 40 H 5.167452 5.066105 3.424095 5.669148 6.472902 41 H 5.614121 5.714872 3.422368 5.378882 7.016229 42 H 4.981467 2.865658 3.744835 6.269347 5.554744 43 H 4.951056 5.404349 7.173265 5.815711 3.496371 44 H 6.468624 4.455867 4.879413 7.253571 7.021093 45 H 6.341208 6.895788 8.601042 6.865379 4.848995 46 H 4.563303 5.029642 6.129378 4.699277 3.712494 47 H 8.288477 8.711135 10.405277 8.628053 6.867638 48 H 7.039480 7.344195 8.494952 7.041056 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490683 4.159629 6.817208 4.214697 4.792371 22 C 6.646164 7.273231 1.367401 8.000511 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761992 1.475672 9.244405 9.134918 25 C 4.665163 4.190965 7.298577 5.279304 4.852628 26 C 9.114732 9.126650 2.510811 10.480567 10.494042 27 C 8.058034 7.516600 2.481969 9.365530 8.895333 28 C 10.301106 10.112688 3.780918 11.659908 11.493282 29 C 9.374981 8.680465 3.761655 10.664447 10.047843 30 C 10.420035 9.915778 4.270281 11.745832 11.293783 31 C 11.766770 11.134313 5.706053 13.077635 12.501997 32 H 2.754563 3.834600 4.311216 3.979139 4.803560 33 H 4.136552 4.474145 3.595212 5.461187 5.726723 34 H 2.925502 4.168562 4.665033 4.208030 5.167781 35 H 4.584853 3.832167 4.099936 5.608364 4.993953 36 H 3.407935 2.989431 5.353594 4.192834 3.844904 37 H 4.580516 4.618208 4.323662 5.546481 5.574690 38 H 4.000045 2.889826 4.899363 5.051128 4.203154 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387780 4.640413 7.064533 4.038758 5.153901 43 H 7.562226 8.310133 2.211256 8.906086 9.565531 44 H 5.550385 4.731352 8.028787 6.047005 5.284423 45 H 9.255531 9.529866 2.741097 10.621642 10.869816 46 H 7.277475 6.543048 2.667870 8.542951 7.913563 47 H 11.242524 11.148999 4.656681 12.608925 12.527319 48 H 9.698958 8.749937 4.629152 10.934664 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793860 8.835345 0.000000 24 C 7.815526 2.539696 9.776175 0.000000 25 C 2.088440 7.703351 5.338615 7.996106 0.000000 26 C 8.937111 3.036213 11.083957 1.399896 9.193762 27 C 7.882892 3.763274 9.709796 1.399801 7.701665 28 C 9.963256 4.416396 12.180089 2.421225 10.007238 29 C 9.026230 4.946950 10.938712 2.420743 8.650946 30 C 10.005073 5.212047 12.116564 2.794832 9.762571 31 C 11.234753 6.624043 13.387484 4.230629 10.839754 32 H 4.831032 4.224207 4.836033 5.693069 5.969553 33 H 3.243687 3.828586 6.113499 4.583707 3.882215 34 H 2.647355 4.487331 5.156667 5.919507 4.135011 35 H 6.336110 4.873695 5.751248 4.903356 6.507539 36 H 6.022394 5.793518 4.350090 6.404960 6.493074 37 H 6.910328 4.663014 5.961820 5.391760 7.550943 38 H 3.710509 5.645989 5.099918 5.567282 3.194697 39 H 4.616733 7.252120 3.371122 7.379535 4.215831 40 H 4.696482 8.505540 2.160668 9.964099 6.001004 41 H 5.604532 9.412639 2.142998 9.806288 5.337817 42 H 1.080399 6.909002 4.871785 8.183117 3.147900 43 H 7.603195 1.079780 9.804556 2.944168 8.505563 44 H 3.132249 8.544230 5.901769 8.590524 1.080246 45 H 9.154279 2.749586 11.339721 2.161278 9.635696 46 H 7.196564 4.020902 8.792437 2.144873 6.898427 47 H 10.862825 5.081889 13.177284 3.404603 10.968149 48 H 9.294957 5.885244 11.078804 3.404178 8.681411 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724539 4.787498 6.794043 6.022792 6.923397 34 H 6.984824 6.322497 8.189315 7.630363 8.475181 35 H 6.201066 4.735792 7.148504 5.915637 7.027953 36 H 7.666705 6.401565 8.731064 7.638397 8.720943 37 H 6.497554 5.640444 7.608564 6.886914 7.780727 38 H 6.924815 5.149697 7.760975 6.221491 7.457397 39 H 8.772278 6.956585 9.650654 8.027893 9.321815 40 H 11.142443 10.192731 12.370521 11.518847 12.544983 41 H 11.187979 9.439862 12.114739 10.513994 11.810254 42 H 9.236944 8.417060 10.346135 9.618868 10.521072 43 H 2.934374 4.300244 4.263923 5.301916 5.288482 44 H 9.791088 8.146099 10.496855 8.975660 10.125502 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236389 3.322797 0.000000 34 H 9.838747 2.599351 1.779409 0.000000 35 H 8.276777 3.058763 4.259732 4.719458 0.000000 36 H 10.007167 2.497068 4.737582 4.538237 1.776550 37 H 9.099188 2.478859 4.892904 4.857136 1.774753 38 H 8.622249 4.034567 2.556319 3.475373 3.465768 39 H 10.471532 4.284514 4.507677 4.623014 3.500546 40 H 13.903436 4.514608 6.141099 4.682132 6.489102 41 H 12.955064 5.776756 6.575484 6.169366 5.545286 42 H 11.799529 4.751293 3.639655 2.544304 6.733435 43 H 6.629442 5.160916 4.660303 5.261520 5.932038 44 H 11.106881 6.907166 4.771393 5.186528 7.116389 45 H 4.584848 6.835920 5.985241 7.040323 6.638612 46 H 4.601286 5.572670 4.241986 5.787973 3.924590 47 H 2.673355 8.952499 7.710920 9.048749 8.151733 48 H 2.675252 8.047996 6.473117 8.134739 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112130 4.660648 2.414699 0.000000 40 H 5.009893 6.209474 6.026406 4.947787 0.000000 41 H 4.499225 6.267751 4.753825 2.497872 4.296042 42 H 6.248815 7.041075 4.525607 5.267623 4.288050 43 H 6.833542 5.631236 6.633603 8.310236 9.343362 44 H 7.179933 8.307803 3.719955 4.594424 6.798931 45 H 7.953389 6.666550 7.480544 9.285831 11.195880 46 H 5.599741 5.074368 4.191372 5.927646 9.422300 47 H 9.703204 8.499262 8.807770 10.712410 13.282489 48 H 7.902938 7.329362 6.275551 7.992193 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055973 0.000000 43 H 10.455580 7.578026 0.000000 44 H 5.572015 4.163240 9.349224 0.000000 45 H 11.632934 9.331777 2.300104 10.314443 0.000000 46 H 8.414615 7.799142 4.763055 7.314012 4.292613 47 H 13.168797 11.199455 4.723373 11.467325 2.457634 48 H 10.448745 9.981465 6.318041 8.882950 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521801083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100059177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3028 1980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2551 210. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000070 -0.000001761 -0.000001082 2 9 0.000000056 -0.000001199 -0.000000505 3 9 -0.000000096 0.000000889 -0.000000296 4 8 -0.000000030 0.000000802 0.000000214 5 7 0.000000030 -0.000000478 0.000001612 6 7 0.000000164 -0.000000097 -0.000000646 7 7 -0.000000024 0.000000178 0.000001938 8 7 0.000000075 -0.000000454 0.000002560 9 7 -0.000000066 0.000001117 0.000000386 10 6 -0.000000049 0.000000088 0.000000022 11 6 -0.000000015 -0.000000202 -0.000000967 12 6 -0.000000001 -0.000000647 0.000000621 13 6 -0.000000046 0.000000243 -0.000000053 14 6 -0.000000031 0.000000571 -0.000001614 15 6 0.000000002 -0.000000665 -0.000000880 16 6 0.000000029 -0.000000376 -0.000000259 17 6 -0.000000027 0.000001163 0.000000043 18 6 0.000000085 -0.000000720 -0.000000773 19 6 0.000000052 -0.000000163 -0.000000364 20 6 -0.000000129 0.000001372 -0.000000070 21 6 0.000000074 -0.000000930 0.000001800 22 6 0.000000146 -0.000001573 -0.000000976 23 6 -0.000000013 0.000000681 -0.000000137 24 6 -0.000000041 -0.000000337 -0.000000502 25 6 -0.000000102 0.000000355 0.000002655 26 6 -0.000000063 -0.000000829 -0.000000638 27 6 -0.000000056 0.000000478 0.000000000 28 6 0.000000048 -0.000000481 -0.000000274 29 6 -0.000000176 0.000000891 0.000000072 30 6 -0.000000068 0.000000416 -0.000000062 31 6 0.000000078 0.000000854 0.000000158 32 1 0.000000055 -0.000000719 -0.000001206 33 1 0.000000046 -0.000000734 0.000000795 34 1 0.000000087 -0.000001310 0.000000407 35 1 -0.000000060 0.000001101 -0.000001374 36 1 -0.000000052 0.000000876 -0.000001661 37 1 -0.000000016 0.000000358 -0.000002263 38 1 -0.000000052 0.000000925 0.000000883 39 1 -0.000000085 0.000001673 0.000000164 40 1 0.000000049 -0.000000694 -0.000000521 41 1 -0.000000130 0.000002045 0.000000055 42 1 0.000000088 -0.000001484 0.000001634 43 1 0.000000135 -0.000002161 -0.000000944 44 1 -0.000000049 0.000000769 0.000003100 45 1 0.000000107 -0.000001453 -0.000000914 46 1 -0.000000008 0.000000858 -0.000000013 47 1 0.000000087 -0.000000783 -0.000000493 48 1 -0.000000076 0.000001546 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000861 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 0.000000032 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= -4.55D-11 DEPred=-3.87D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.23464611D-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= 2.30446610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 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2.11200 A59 2.24955 -0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82996 0.00000 0.00000 0.00000 0.00000 -2.82996 D6 -0.74461 -0.00000 0.00000 0.00000 0.00000 -0.74461 D7 1.37091 0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03572 D9 0.01153 0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 0.00000 0.00000 0.00000 0.00000 -1.03266 D11 1.05084 0.00000 0.00000 0.00000 0.00000 1.05084 D12 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D13 1.96420 0.00000 0.00000 0.00001 0.00001 1.96420 D14 -2.23549 0.00000 0.00000 0.00001 0.00001 -2.23548 D15 -0.16973 -0.00000 0.00000 0.00001 0.00001 -0.16973 D16 -0.01783 -0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02675 -0.00000 0.00000 -0.00001 -0.00001 -3.02676 D19 0.11944 0.00000 0.00000 -0.00001 -0.00001 0.11943 D20 -0.00581 -0.00000 0.00000 0.00000 0.00000 -0.00581 D21 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D22 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 0.00000 0.00000 -0.00000 -0.00000 -3.12670 D24 -0.00188 -0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D30 -0.90486 -0.00000 0.00000 0.00000 0.00000 -0.90486 D31 1.26215 0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97464 -0.00000 0.00000 0.00000 0.00000 -2.97464 D33 -2.97528 0.00000 0.00000 0.00000 0.00000 -2.97528 D34 -0.80827 0.00000 0.00000 0.00000 0.00000 -0.80827 D35 1.23812 0.00000 0.00000 0.00000 0.00000 1.23812 D36 1.19094 -0.00000 0.00000 0.00000 0.00000 1.19095 D37 -2.92523 0.00000 0.00000 0.00000 0.00000 -2.92523 D38 -0.87884 -0.00000 0.00000 0.00000 0.00000 -0.87884 D39 1.23647 -0.00000 0.00000 -0.00000 -0.00000 1.23647 D40 -0.84735 0.00000 0.00000 -0.00000 -0.00000 -0.84736 D41 -2.95359 0.00000 0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99251 -0.00000 0.00000 -0.00000 -0.00000 -2.99251 D43 1.20685 -0.00000 0.00000 -0.00000 -0.00000 1.20685 D44 -0.89938 0.00000 0.00000 -0.00000 -0.00000 -0.89938 D45 -0.88365 -0.00000 0.00000 -0.00000 -0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 -0.00000 -0.00000 -2.96748 D47 1.20947 0.00000 0.00000 -0.00000 -0.00000 1.20947 D48 -3.05924 -0.00000 0.00000 -0.00000 -0.00000 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00000 -0.00000 0.07891 D50 1.16215 -0.00000 0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 -0.00000 0.00000 -0.00000 -0.00000 -1.98289 D52 -0.95619 0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.18196 0.00000 0.00000 -0.00000 -0.00000 2.18196 D54 1.11775 -0.00000 0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92871 D64 -1.21801 -0.00000 0.00000 0.00000 0.00000 -1.21800 D65 -2.17721 -0.00000 0.00000 0.00000 0.00000 -2.17721 D66 0.95926 0.00000 0.00000 0.00000 0.00000 0.95927 D67 -0.10618 -0.00000 0.00000 0.00000 0.00000 -0.10618 D68 3.03029 0.00000 0.00000 0.00000 0.00000 3.03030 D69 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D70 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13062 -0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93292 -0.00000 0.00000 -0.00003 -0.00003 -2.93295 D90 0.21050 -0.00000 0.00000 -0.00003 -0.00003 0.21048 D91 0.22425 -0.00000 0.00000 -0.00003 -0.00003 0.22422 D92 -2.91551 -0.00000 0.00000 -0.00003 -0.00003 -2.91554 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 -0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.996390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717614 2.594854 2 9 0 -3.548880 -0.960050 1.777145 3 9 0 -6.994222 -0.946769 -1.385120 4 8 0 -0.814735 0.224326 -1.276514 5 7 0 -2.100891 2.015146 0.698655 6 7 0 1.550641 -1.061467 0.252425 7 7 0 -1.835325 2.723422 -0.423124 8 7 0 -3.641089 3.568951 0.632086 9 7 0 8.615207 1.016025 -1.665432 10 6 0 -1.510279 -0.227869 -0.142816 11 6 0 -0.881168 -1.590437 0.278624 12 6 0 -1.349924 0.812071 0.993757 13 6 0 -2.997595 -0.431978 -0.467435 14 6 0 -0.814174 -2.562920 -0.903307 15 6 0 0.483994 -1.421576 0.894130 16 6 0 -3.942757 -0.784145 0.493864 17 6 0 -3.470358 -0.264283 -1.768850 18 6 0 2.651107 -0.991329 1.079923 19 6 0 -5.287148 -0.962656 0.219555 20 6 0 -4.810687 -0.434002 -2.097299 21 6 0 -3.184541 2.525721 1.303081 22 6 0 2.406349 -1.310056 2.386939 23 6 0 -5.698081 -0.780109 -1.091661 24 6 0 3.944751 -0.575512 0.504435 25 6 0 -2.785566 3.642721 -0.415847 26 6 0 5.143225 -0.716484 1.214010 27 6 0 3.977281 -0.024122 -0.781782 28 6 0 6.345926 -0.306978 0.661216 29 6 0 5.175266 0.386793 -1.344834 30 6 0 6.365637 0.248594 -0.623060 31 6 0 7.609866 0.672966 -1.200400 32 1 0 -1.538173 -2.008884 1.046676 33 1 0 -0.293294 1.071678 1.084123 34 1 0 -1.708865 0.423943 1.946037 35 1 0 -0.148192 -2.172052 -1.673133 36 1 0 -1.807151 -2.710101 -1.334772 37 1 0 -0.434979 -3.531409 -0.568756 38 1 0 -0.996059 1.174842 -1.371534 39 1 0 -2.754136 -0.000361 -2.537222 40 1 0 -5.985244 -1.232230 1.001569 41 1 0 -5.166327 -0.301475 -3.111708 42 1 0 -3.592518 2.113112 2.214437 43 1 0 3.089853 -1.315511 3.222832 44 1 0 -2.856077 4.391356 -1.191414 45 1 0 5.145755 -1.161619 2.203022 46 1 0 3.049087 0.078061 -1.331622 47 1 0 7.270693 -0.420572 1.215374 48 1 0 5.193853 0.815658 -2.340353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742497 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066107 3.480173 6.087672 2.960157 0.000000 6 N 2.560480 5.323549 8.701115 3.096114 4.795661 7 N 5.960106 4.620111 6.403902 2.831141 1.352985 8 N 7.148107 4.672420 5.975312 4.776772 2.188824 9 N 9.352007 12.795359 15.734847 9.471106 11.019161 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390864 3.829410 12 C 3.657728 2.930788 6.372651 2.405412 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855216 14 C 3.924683 4.151221 6.406019 2.812121 5.018029 15 C 1.746906 4.154130 7.832250 3.017845 4.304754 16 C 5.227042 1.353844 3.587265 3.733065 3.357148 17 C 6.243277 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239145 9.955440 4.363791 5.636110 19 C 6.532823 2.334025 2.342933 4.863088 4.387376 20 C 7.389340 4.108552 2.353286 4.132157 4.599857 21 C 5.930204 3.536677 5.813629 4.191267 1.341758 22 C 1.716892 5.996591 10.135638 5.113766 5.849999 23 C 7.487786 3.589080 1.339357 4.989001 4.894738 24 C 3.983821 7.610662 11.107178 5.144340 6.580199 25 C 7.092858 5.155324 6.302039 4.038607 2.088036 26 C 4.711249 8.713732 12.414754 6.525727 7.759163 27 C 4.967391 8.004197 11.026748 4.823889 6.579855 28 C 6.084898 9.978927 13.511342 7.437213 8.760273 29 C 6.286414 9.363304 12.242404 5.992593 7.731096 30 C 6.763062 10.272267 13.434861 7.210086 8.749271 31 C 8.194842 11.664053 14.694797 8.436882 9.985323 32 H 2.779296 2.382558 6.067141 3.302696 4.078062 33 H 3.339781 3.899620 7.421167 2.561741 2.075120 34 H 3.325782 2.308596 6.396129 3.350247 2.059509 35 H 4.385401 4.993801 6.960776 2.518772 5.193365 36 H 4.793110 3.972446 5.478831 3.098249 5.152579 37 H 3.834855 4.670281 7.097217 3.840661 5.928395 38 H 5.210819 4.581358 6.362341 0.972311 2.492478 39 H 6.448018 4.490700 4.494592 2.324037 3.867803 40 H 6.939628 2.571278 2.606878 5.834842 5.072022 41 H 8.342150 5.191410 2.595902 4.751921 5.411330 42 H 5.804312 3.104424 5.821621 4.844619 2.128883 43 H 2.454331 6.803612 11.093141 6.153131 6.663976 44 H 8.041782 6.158723 6.757022 4.640955 3.128744 45 H 4.446546 8.707392 12.660962 7.039563 8.054119 46 H 4.890846 7.367176 10.095603 3.866982 5.864861 47 H 6.788564 10.847570 14.509557 8.485254 9.696716 48 H 7.106888 9.825595 12.351834 6.130624 7.992974 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661714 12.728425 0.000000 10 C 3.196926 2.982339 4.422292 10.314606 0.000000 11 C 2.488813 4.473504 5.861858 10.037636 1.558840 12 C 3.531713 2.428256 3.602864 10.315848 1.548867 13 C 4.647678 3.362943 4.198865 11.763889 1.535951 14 C 3.030253 5.405436 6.924502 10.114490 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505691 4.193467 4.365725 12.868785 2.575219 17 C 5.470968 3.662061 4.526293 12.153631 2.547002 18 C 1.378657 6.015529 7.783857 6.865634 4.403986 19 C 6.838582 5.090706 4.838921 14.168409 3.864707 20 C 6.810391 4.650266 4.984089 13.510874 3.841248 21 C 6.032724 2.199830 1.321740 12.260722 3.532143 22 C 2.313046 6.492858 7.965910 7.770604 4.786520 23 C 7.377649 5.257619 5.110464 14.436950 4.329314 24 C 2.455896 6.719569 8.645105 5.390220 5.504285 25 C 6.432625 1.322165 1.354816 11.765994 4.084405 26 C 3.735012 7.950680 9.791208 4.831918 6.807998 27 C 2.834475 6.439256 8.541005 4.834574 5.528391 28 C 4.871459 8.791585 10.712802 3.509026 7.897638 29 C 4.217416 7.446997 9.579272 3.511682 6.820497 30 C 5.066253 8.568578 10.617661 2.595391 7.904917 31 C 6.467856 9.696399 11.761323 1.159592 9.225348 32 H 3.327041 4.964204 5.975482 10.936028 2.141887 33 H 2.939750 2.716231 4.201004 9.323333 2.162234 34 H 3.962215 3.304016 3.918040 10.953526 2.197181 35 H 2.797715 5.326782 7.104469 9.325291 2.824358 36 H 4.063491 5.509544 6.830693 11.073342 2.769543 37 H 3.273781 6.411325 7.882657 10.187626 3.500153 38 H 3.758192 2.000487 4.091752 9.617070 1.934365 39 H 5.238243 3.568279 4.855017 11.447927 2.707789 40 H 7.574955 5.907517 5.355644 15.011353 4.726909 41 H 7.550672 5.241570 5.596655 13.919705 4.710246 42 H 6.354489 3.227528 2.150735 12.856342 3.920785 43 H 3.355149 7.339166 8.710655 7.736971 5.802738 44 H 7.158011 2.101002 2.148895 11.966951 4.924223 45 H 4.091417 8.409855 10.102215 5.634196 7.118822 46 H 2.460299 5.628568 7.797494 5.654458 4.721724 47 H 5.835838 9.771844 11.632863 3.488635 8.887479 48 H 4.849649 7.531578 9.719682 3.493040 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908509 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860591 4.490285 17 C 3.557349 3.645103 1.394742 3.617762 4.905883 18 C 3.671236 4.389524 5.883453 4.290836 2.217207 19 C 4.450871 4.387571 2.448597 4.881512 5.828528 20 C 4.735343 4.804603 2.437983 4.682950 6.160974 21 C 4.826779 2.529446 3.452197 6.031671 5.404309 22 C 3.915530 4.533649 6.174228 4.771495 2.436466 23 C 5.073161 5.078433 2.793470 5.202541 6.524791 24 C 4.936655 5.495308 7.011512 5.345924 3.583926 25 C 5.612037 3.472842 4.080538 6.529470 6.168725 26 C 6.158900 6.674277 8.317520 6.586574 4.723125 27 C 5.213667 5.677224 6.993858 5.423865 4.118812 28 C 7.350138 7.783891 9.412272 7.668379 5.971501 29 C 6.574606 6.944636 8.260501 6.690976 5.503744 30 C 7.530687 7.903258 9.389223 7.715753 6.299608 31 C 8.911126 9.225590 10.690013 9.029047 7.717008 32 H 1.093918 2.827724 2.628512 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175104 2.618509 34 H 2.742822 1.089183 2.866754 4.223811 3.053044 35 H 2.164460 4.178691 3.549741 1.090386 2.748402 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222264 2.418972 2.721289 3.771364 3.750357 39 H 3.737023 3.885830 2.128282 3.605529 4.927425 40 H 5.167451 5.066105 3.424094 5.669149 6.472900 41 H 5.614122 5.714872 3.422368 5.378885 7.016231 42 H 4.981472 2.865658 3.744844 6.269354 5.554744 43 H 4.951056 5.404350 7.173265 5.815710 3.496370 44 H 6.468626 4.455867 4.879418 7.253573 7.021093 45 H 6.341213 6.895768 8.601038 6.865397 4.848999 46 H 4.563297 5.029658 6.129382 4.699258 3.712490 47 H 8.288481 8.711116 10.405273 8.628067 6.867640 48 H 7.039475 7.344203 8.494954 7.041043 6.135949 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490693 4.159636 6.817201 4.214707 4.792379 22 C 6.646162 7.273232 1.367401 8.000509 8.541749 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761992 1.475671 9.244404 9.134919 25 C 4.665169 4.190971 7.298572 5.279312 4.852635 26 C 9.114727 9.126650 2.510811 10.480563 10.494042 27 C 8.058034 7.516602 2.481969 9.365530 8.895334 28 C 10.301102 10.112688 3.780918 11.659905 11.493283 29 C 9.374980 8.680467 3.761655 10.664447 10.047844 30 C 10.420032 9.915779 4.270281 11.745830 11.293784 31 C 11.766767 11.134313 5.706054 13.077634 12.501998 32 H 2.754562 3.834599 4.311216 3.979138 4.803559 33 H 4.136552 4.474145 3.595207 5.461187 5.726723 34 H 2.925501 4.168561 4.665029 4.208029 5.167779 35 H 4.584854 3.832170 4.099939 5.608366 4.993956 36 H 3.407937 2.989432 5.353596 4.192836 3.844906 37 H 4.580516 4.618209 4.323665 5.546482 5.574692 38 H 4.000046 2.889826 4.899363 5.051129 4.203154 39 H 3.348824 1.083062 6.578937 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387792 4.640421 7.064526 4.038771 5.153910 43 H 7.562224 8.310134 2.211256 8.906084 9.565531 44 H 5.550391 4.731358 8.028782 6.047014 5.284431 45 H 9.255526 9.529867 2.741098 10.621637 10.869817 46 H 7.277478 6.543052 2.667870 8.542954 7.913566 47 H 11.242518 11.148999 4.656682 12.608920 12.527319 48 H 9.698959 8.749939 4.629152 10.934665 10.085215 21 22 23 24 25 21 C 0.000000 22 C 6.866294 0.000000 23 C 4.793869 8.835343 0.000000 24 C 7.815516 2.539696 9.776175 0.000000 25 C 2.088440 7.703350 5.338623 7.996097 0.000000 26 C 8.937086 3.036211 11.083956 1.399896 9.193738 27 C 7.882896 3.763276 9.709798 1.399801 7.701671 28 C 9.963231 4.416396 12.180087 2.421225 10.007213 29 C 9.026231 4.946952 10.938713 2.420743 8.650949 30 C 10.005061 5.212048 12.116564 2.794832 9.762558 31 C 11.234739 6.624045 13.387483 4.230630 10.839740 32 H 4.831037 4.224206 4.836032 5.693069 5.969556 33 H 3.243685 3.828585 6.113499 4.583700 3.882214 34 H 2.647355 4.487330 5.156665 5.919502 4.135011 35 H 6.336114 4.873695 5.751251 4.903359 6.507541 36 H 6.022401 5.793518 4.350093 6.404962 6.493078 37 H 6.910333 4.663013 5.961822 5.391763 7.550945 38 H 3.710511 5.645992 5.099919 5.567280 3.194698 39 H 4.616738 7.252123 3.371122 7.379538 4.215835 40 H 4.696492 8.505536 2.160668 9.964097 6.001013 41 H 5.604540 9.412640 2.142998 9.806291 5.337824 42 H 1.080399 6.908998 4.871797 8.183107 3.147900 43 H 7.603193 1.079780 9.804555 2.944169 8.505563 44 H 3.132249 8.544229 5.901778 8.590515 1.080246 45 H 9.154245 2.749582 11.339720 2.161279 9.635663 46 H 7.196584 4.020905 8.792439 2.144872 6.898450 47 H 10.862792 5.081888 13.177282 3.404603 10.968116 48 H 9.294968 5.885247 11.078806 3.404179 8.681425 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807302 6.140258 8.074904 7.518567 8.387755 33 H 5.724520 4.787504 6.794026 6.022795 6.923389 34 H 6.984810 6.322501 8.189302 7.630365 8.475175 35 H 6.201077 4.735782 7.148514 5.915630 7.027955 36 H 7.666715 6.401557 8.731073 7.638390 8.720945 37 H 6.497570 5.640433 7.608578 6.886905 7.780730 38 H 6.924807 5.149702 7.760966 6.221494 7.457394 39 H 8.772279 6.956588 9.650656 8.027895 9.321817 40 H 11.142438 10.192731 12.370516 11.518847 12.544980 41 H 11.187981 9.439865 12.114741 10.513996 11.810256 42 H 9.236919 8.417063 10.346110 9.618868 10.521059 43 H 2.934371 4.300249 4.263921 5.301921 5.288485 44 H 9.791063 8.146105 10.496830 8.975664 10.125489 45 H 1.084572 3.401217 2.132601 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236381 3.322798 0.000000 34 H 9.838741 2.599352 1.779409 0.000000 35 H 8.276779 3.058763 4.259730 4.719458 0.000000 36 H 10.007168 2.497068 4.737581 4.538238 1.776550 37 H 9.099192 2.478859 4.892903 4.857137 1.774753 38 H 8.622245 4.034567 2.556320 3.475373 3.465767 39 H 10.471534 4.284513 4.507677 4.623012 3.500548 40 H 13.903433 4.514606 6.141099 4.682130 6.489104 41 H 12.955066 5.776755 6.575484 6.169365 5.545290 42 H 11.799515 4.751300 3.639653 2.544304 6.733440 43 H 6.629445 5.160915 4.660304 5.261521 5.932038 44 H 11.106866 6.907169 4.771393 5.186528 7.116391 45 H 4.584848 6.835926 5.985216 7.040302 6.638631 46 H 4.601286 5.572665 4.242006 5.787987 3.924568 47 H 2.673355 8.952502 7.710897 9.048731 8.151748 48 H 2.675252 8.047992 6.473127 8.134747 6.157032 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968880 4.807085 0.000000 39 H 3.112131 4.660649 2.414699 0.000000 40 H 5.009896 6.209475 6.026407 4.947787 0.000000 41 H 4.499227 6.267753 4.753825 2.497872 4.296042 42 H 6.248824 7.041082 4.525609 5.267629 4.288064 43 H 6.833541 5.631233 6.633606 8.310238 9.343358 44 H 7.179937 8.307805 3.719956 4.594428 6.798939 45 H 7.953407 6.666577 7.480533 9.285834 11.195874 46 H 5.599724 5.074344 4.191388 5.927650 9.422302 47 H 9.703217 8.499283 8.807759 10.712411 13.282483 48 H 7.902925 7.329345 6.275559 7.992195 11.846286 41 42 43 44 45 41 H 0.000000 42 H 6.055982 0.000000 43 H 10.455581 7.578021 0.000000 44 H 5.572023 4.163240 9.349224 0.000000 45 H 11.632937 9.331742 2.300093 10.314409 0.000000 46 H 8.414618 7.799159 4.763062 7.314037 4.292613 47 H 13.168799 11.199421 4.723370 11.467290 2.457633 48 H 10.448747 9.981474 6.318048 8.882965 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519988138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098246534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1330 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000144 -0.000001794 -0.000001275 2 9 0.000000071 -0.000001210 -0.000000432 3 9 -0.000000041 0.000000888 -0.000000254 4 8 -0.000000004 0.000000858 0.000000225 5 7 0.000000046 -0.000000478 0.000001528 6 7 -0.000000057 -0.000000212 -0.000000744 7 7 0.000000021 0.000000416 0.000001916 8 7 -0.000000077 -0.000000577 0.000002499 9 7 -0.000000060 0.000001093 0.000000364 10 6 -0.000000020 0.000000066 0.000000016 11 6 0.000000048 -0.000000189 -0.000000908 12 6 0.000000031 -0.000000674 0.000000664 13 6 -0.000000028 0.000000303 -0.000000293 14 6 -0.000000026 0.000000569 -0.000001636 15 6 -0.000000006 -0.000000581 -0.000000791 16 6 -0.000000027 -0.000000384 -0.000000204 17 6 -0.000000096 0.000001144 0.000000041 18 6 -0.000000058 -0.000000873 -0.000000705 19 6 0.000000056 -0.000000176 -0.000000305 20 6 -0.000000071 0.000001361 0.000000027 21 6 0.000000035 -0.000000937 0.000002035 22 6 0.000000082 -0.000001492 -0.000000742 23 6 -0.000000039 0.000000724 -0.000000364 24 6 0.000000092 -0.000000349 -0.000000468 25 6 0.000000074 0.000000273 0.000002566 26 6 0.000000279 -0.000000779 -0.000000589 27 6 0.000000004 0.000000613 -0.000000287 28 6 0.000000002 -0.000000414 -0.000000504 29 6 0.000000076 0.000000892 0.000000199 30 6 0.000000002 0.000000399 -0.000000063 31 6 -0.000000251 0.000000785 0.000000344 32 1 0.000000074 -0.000000711 -0.000001226 33 1 0.000000019 -0.000000737 0.000000778 34 1 0.000000086 -0.000001300 0.000000409 35 1 -0.000000068 0.000001098 -0.000001368 36 1 -0.000000044 0.000000876 -0.000001665 37 1 -0.000000027 0.000000370 -0.000002260 38 1 -0.000000063 0.000000870 0.000000904 39 1 -0.000000118 0.000001657 0.000000219 40 1 0.000000018 -0.000000704 -0.000000500 41 1 -0.000000129 0.000002040 0.000000089 42 1 0.000000073 -0.000001482 0.000001633 43 1 0.000000157 -0.000002124 -0.000000933 44 1 -0.000000059 0.000000762 0.000003097 45 1 0.000000073 -0.000001513 -0.000000926 46 1 -0.000000084 0.000000901 0.000000005 47 1 0.000000009 -0.000000834 -0.000000542 48 1 -0.000000118 0.000001567 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000052 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= 9.00D-11 DEPred=-5.00D-12 R=-1.80D+01 Trust test=-1.80D+01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.74806566D-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= 2.30446612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.453667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717584 2.594868 2 9 0 -3.548885 -0.960046 1.777147 3 9 0 -6.994214 -0.946776 -1.385132 4 8 0 -0.814729 0.224330 -1.276503 5 7 0 -2.100901 2.015151 0.698656 6 7 0 1.550645 -1.061465 0.252431 7 7 0 -1.835325 2.723430 -0.423119 8 7 0 -3.641127 3.568926 0.632052 9 7 0 8.615213 1.016005 -1.665443 10 6 0 -1.510278 -0.227864 -0.142807 11 6 0 -0.881165 -1.590429 0.278639 12 6 0 -1.349930 0.812080 0.993765 13 6 0 -2.997592 -0.431977 -0.467432 14 6 0 -0.814172 -2.562917 -0.903288 15 6 0 0.483998 -1.421564 0.894142 16 6 0 -3.942758 -0.784144 0.493864 17 6 0 -3.470349 -0.264285 -1.768849 18 6 0 2.651111 -0.991321 1.079926 19 6 0 -5.287146 -0.962658 0.219549 20 6 0 -4.810678 -0.434006 -2.097303 21 6 0 -3.184574 2.525707 1.303058 22 6 0 2.406356 -1.310030 2.386947 23 6 0 -5.698075 -0.780114 -1.091668 24 6 0 3.944756 -0.575512 0.504434 25 6 0 -2.785583 3.642711 -0.415863 26 6 0 5.143238 -0.716542 1.213983 27 6 0 3.977278 -0.024072 -0.781762 28 6 0 6.345939 -0.307040 0.661187 29 6 0 5.175264 0.386840 -1.344817 30 6 0 6.365643 0.248585 -0.623066 31 6 0 7.609872 0.672952 -1.200409 32 1 0 -1.538168 -2.008873 1.046693 33 1 0 -0.293302 1.071691 1.084133 34 1 0 -1.708872 0.423953 1.946045 35 1 0 -0.148189 -2.172053 -1.673116 36 1 0 -1.807148 -2.710101 -1.334752 37 1 0 -0.434977 -3.531405 -0.568733 38 1 0 -0.996054 1.174846 -1.371524 39 1 0 -2.754126 -0.000362 -2.537218 40 1 0 -5.985246 -1.232232 1.001561 41 1 0 -5.166314 -0.301481 -3.111713 42 1 0 -3.592561 2.113092 2.214407 43 1 0 3.089862 -1.315471 3.222838 44 1 0 -2.856093 4.391344 -1.191433 45 1 0 5.145772 -1.161722 2.202975 46 1 0 3.049078 0.078154 -1.331584 47 1 0 7.270713 -0.420680 1.215324 48 1 0 5.193845 0.815745 -2.340318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605623 4.266513 6.290416 0.000000 5 N 5.066103 3.480172 6.087668 2.960157 0.000000 6 N 2.560480 5.323557 8.701114 3.096111 4.795672 7 N 5.960098 4.620114 6.403906 2.831144 1.352985 8 N 7.148107 4.672402 5.975265 4.776759 2.188824 9 N 9.352004 12.795370 15.734844 9.471105 11.019181 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657724 2.930789 6.372650 2.405411 1.448594 13 C 5.008645 2.370848 4.132818 2.418724 2.855215 14 C 3.924686 4.151215 6.406014 2.812124 5.018028 15 C 1.746906 4.154136 7.832252 3.017840 4.304756 16 C 5.227048 1.353844 3.587264 3.733066 3.357146 17 C 6.243278 3.614462 3.609800 2.744717 3.627643 18 C 2.535912 6.239155 9.955441 4.363784 5.636121 19 C 6.532831 2.334024 2.342933 4.863088 4.387374 20 C 7.389344 4.108552 2.353286 4.132158 4.599853 21 C 5.930206 3.536659 5.813593 4.191256 1.341758 22 C 1.716892 5.996602 10.135643 5.113757 5.850002 23 C 7.487792 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610672 11.107177 5.144335 6.580215 25 C 7.092853 5.155317 6.302019 4.038600 2.088036 26 C 4.711249 8.713751 12.414756 6.525728 7.759204 27 C 4.967389 8.004199 11.026744 4.823878 6.579842 28 C 6.084897 9.978945 13.511343 7.437215 8.760313 29 C 6.286412 9.363308 12.242400 5.992586 7.731090 30 C 6.763060 10.272277 13.434858 7.210084 8.749289 31 C 8.194839 11.664064 14.694794 8.436881 9.985342 32 H 2.779298 2.382558 6.067147 3.302696 4.078059 33 H 3.339774 3.899621 7.421166 2.561739 2.075120 34 H 3.325782 2.308599 6.396130 3.350247 2.059509 35 H 4.385402 4.993797 6.960768 2.518775 5.193367 36 H 4.793113 3.972437 5.478824 3.098253 5.152576 37 H 3.834861 4.670275 7.097212 3.840664 5.928395 38 H 5.210809 4.581358 6.362342 0.972311 2.492477 39 H 6.448016 4.490700 4.494592 2.324037 3.867800 40 H 6.939639 2.571278 2.606877 5.834843 5.072019 41 H 8.342152 5.191410 2.595903 4.751922 5.411326 42 H 5.804319 3.104397 5.821574 4.844608 2.128884 43 H 2.454333 6.803625 11.093147 6.153120 6.663975 44 H 8.041775 6.158717 6.757003 4.640948 3.128745 45 H 4.446546 8.707415 12.660963 7.039565 8.054177 46 H 4.890843 7.367169 10.095597 3.866963 5.864820 47 H 6.788564 10.847592 14.509559 8.485258 9.696771 48 H 7.106885 9.825593 12.351828 6.130615 7.992950 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609353 10.661726 12.728463 0.000000 10 C 3.196929 2.982342 4.422278 10.314611 0.000000 11 C 2.488813 4.473507 5.861846 10.037637 1.558840 12 C 3.531725 2.428256 3.602863 10.315864 1.548867 13 C 4.647679 3.362948 4.198837 11.763891 1.535951 14 C 3.030248 5.405440 6.924482 10.114488 2.552522 15 C 1.295840 4.929037 6.479995 8.866221 2.545058 16 C 5.505694 4.193472 4.365696 12.868791 2.575219 17 C 5.470964 3.662066 4.526256 12.153627 2.547002 18 C 1.378657 6.015532 7.783875 6.865633 4.403987 19 C 6.838584 5.090711 4.838883 14.168412 3.864707 20 C 6.810388 4.650271 4.984044 13.510869 3.841248 21 C 6.032737 2.199831 1.321740 12.260757 3.532130 22 C 2.313047 6.492852 7.965922 7.770600 4.786518 23 C 7.377648 5.257624 5.110420 14.436948 4.329314 24 C 2.455896 6.719577 8.645131 5.390219 5.504288 25 C 6.432633 1.322165 1.354816 11.766018 4.084399 26 C 3.735007 7.950714 9.791269 4.831918 6.808007 27 C 2.834482 6.439235 8.540995 4.834573 5.528387 28 C 4.871456 8.791618 10.712864 3.509025 7.897647 29 C 4.217422 7.446981 9.579271 3.511681 6.820495 30 C 5.066254 8.568588 10.617694 2.595390 7.904921 31 C 6.467857 9.696411 11.761359 1.159592 9.225352 32 H 3.327041 4.964206 5.975467 10.936029 2.141887 33 H 2.939766 2.716226 4.201011 9.323353 2.162234 34 H 3.962228 3.304016 3.918040 10.953543 2.197182 35 H 2.797708 5.326787 7.104453 9.325288 2.824358 36 H 4.063487 5.509548 6.830664 11.073339 2.769542 37 H 3.273776 6.411329 7.882638 10.187622 3.500153 38 H 3.758190 2.000489 4.091741 9.617072 1.934365 39 H 5.238238 3.568284 4.854984 11.447919 2.707789 40 H 7.574959 5.907522 5.355609 15.011358 4.726909 41 H 7.550667 5.241575 5.596608 13.919696 4.710247 42 H 6.354505 3.227528 2.150735 12.856383 3.920770 43 H 3.355150 7.339155 8.710667 7.736963 5.802736 44 H 7.158017 2.101002 2.148895 11.966973 4.924217 45 H 4.091407 8.409904 10.102298 5.634197 7.118833 46 H 2.460312 5.628515 7.797448 5.654457 4.721712 47 H 5.835833 9.771891 11.632945 3.488634 8.887491 48 H 4.849657 7.531543 9.719657 3.493039 7.131861 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393360 3.860585 4.490288 17 C 3.557350 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389534 5.883454 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881506 5.828531 20 C 4.735344 4.804603 2.437983 4.682947 6.160974 21 C 4.826769 2.529446 3.452172 6.031655 5.404311 22 C 3.915531 4.533651 6.174230 4.771496 2.436466 23 C 5.073162 5.078432 2.793470 5.202536 6.524793 24 C 4.936654 5.495322 7.011514 5.345920 3.583926 25 C 5.612031 3.472841 4.080525 6.529462 6.168724 26 C 6.158894 6.674309 8.317526 6.586552 4.723121 27 C 5.213674 5.677217 6.993854 5.423882 4.118816 28 C 7.350134 7.783922 9.412277 7.668361 5.971498 29 C 6.574612 6.944634 8.260498 6.690990 5.503747 30 C 7.530688 7.903273 9.389225 7.715750 6.299608 31 C 8.911127 9.225606 10.690015 9.029044 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742823 1.089183 2.866756 4.223812 3.053050 35 H 2.164460 4.178694 3.549737 1.090386 2.748400 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222264 2.418970 2.721289 3.771366 3.750352 39 H 3.737024 3.885829 2.128281 3.605529 4.927422 40 H 5.167452 5.066106 3.424095 5.669143 6.472905 41 H 5.614123 5.714871 3.422368 5.378883 7.016230 42 H 4.981459 2.865658 3.744813 6.269333 5.554748 43 H 4.951057 5.404349 7.173266 5.815713 3.496371 44 H 6.468621 4.455866 4.879408 7.253566 7.021091 45 H 6.341201 6.895812 8.601045 6.865359 4.848990 46 H 4.563310 5.029628 6.129372 4.699297 3.712498 47 H 8.288474 8.711158 10.405281 8.628039 6.867636 48 H 7.039485 7.344189 8.494948 7.041071 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383653 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490666 4.159607 6.817220 4.214676 4.792345 22 C 6.646169 7.273231 1.367401 8.000516 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761989 1.475672 9.244408 9.134916 25 C 4.665159 4.190953 7.298581 5.279298 4.852615 26 C 9.114738 9.126648 2.510810 10.480572 10.494040 27 C 8.058033 7.516595 2.481969 9.365529 8.895328 28 C 10.301112 10.112686 3.780917 11.659912 11.493280 29 C 9.374981 8.680460 3.761655 10.664446 10.047838 30 C 10.420037 9.915775 4.270280 11.745833 11.293779 31 C 11.766773 11.134309 5.706053 13.077637 12.501993 32 H 2.754565 3.834604 4.311216 3.979142 4.803565 33 H 4.136553 4.474144 3.595220 5.461187 5.726722 34 H 2.925504 4.168562 4.665042 4.208031 5.167781 35 H 4.584849 3.832165 4.099933 5.608359 4.993950 36 H 3.407928 2.989430 5.353592 4.192827 3.844903 37 H 4.580511 4.618208 4.323661 5.546477 5.574690 38 H 4.000047 2.889827 4.899357 5.051130 4.203155 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387755 4.640386 7.064551 4.038727 5.153869 43 H 7.562231 8.310132 2.211255 8.906093 9.565532 44 H 5.550382 4.731342 8.028789 6.047001 5.284412 45 H 9.255539 9.529865 2.741096 10.621647 10.869814 46 H 7.277471 6.543042 2.667871 8.542947 7.913557 47 H 11.242532 11.148998 4.656681 12.608931 12.527317 48 H 9.698956 8.749932 4.629152 10.934661 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793835 8.835348 0.000000 24 C 7.815543 2.539695 9.776175 0.000000 25 C 2.088441 7.703351 5.338604 7.996113 0.000000 26 C 8.937144 3.036214 11.083958 1.399896 9.193785 27 C 7.882891 3.763271 9.709793 1.399801 7.701653 28 C 9.963289 4.416396 12.180089 2.421224 10.007261 29 C 9.026232 4.946946 10.938709 2.420743 8.650938 30 C 10.005092 5.212045 12.116562 2.794831 9.762579 31 C 11.234772 6.624041 13.387482 4.230629 10.839763 32 H 4.831024 4.224208 4.836038 5.693069 5.969549 33 H 3.243692 3.828586 6.113498 4.583718 3.882215 34 H 2.647356 4.487337 5.156667 5.919518 4.135012 35 H 6.336101 4.873694 5.751244 4.903353 6.507534 36 H 6.022377 5.793519 4.350086 6.404958 6.493066 37 H 6.910317 4.663016 5.961817 5.391758 7.550938 38 H 3.710503 5.645982 5.099920 5.567278 3.194692 39 H 4.616712 7.252117 3.371122 7.379530 4.215817 40 H 4.696463 8.505547 2.160668 9.964104 6.001000 41 H 5.604506 9.412638 2.142998 9.806284 5.337802 42 H 1.080399 6.909019 4.871751 8.183139 3.147900 43 H 7.603206 1.079780 9.804560 2.944166 8.505561 44 H 3.132250 8.544228 5.901761 8.590528 1.080246 45 H 9.154323 2.749590 11.339723 2.161278 9.635730 46 H 7.196545 4.020898 8.792432 2.144873 6.898396 47 H 10.862868 5.081891 13.177285 3.404603 10.968181 48 H 9.294948 5.885240 11.078800 3.404178 8.681390 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387755 33 H 5.724561 4.787496 6.794064 6.022792 6.923408 34 H 6.984845 6.322497 8.189335 7.630365 8.475192 35 H 6.201053 4.735801 7.148493 5.915646 7.027951 36 H 7.666694 6.401573 8.731054 7.638404 8.720942 37 H 6.497539 5.640457 7.608551 6.886926 7.780726 38 H 6.924818 5.149685 7.760977 6.221481 7.457394 39 H 8.772273 6.956578 9.650649 8.027887 9.321809 40 H 11.142451 10.192731 12.370528 11.518848 12.544986 41 H 11.187975 9.439857 12.114734 10.513987 11.810248 42 H 9.236983 8.417064 10.346174 9.618876 10.521096 43 H 2.934377 4.300238 4.263923 5.301909 5.288478 44 H 9.791108 8.146083 10.496876 8.975648 10.125507 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390717 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236400 3.322796 0.000000 34 H 9.838758 2.599350 1.779409 0.000000 35 H 8.276776 3.058763 4.259736 4.719460 0.000000 36 H 10.007165 2.497069 4.737582 4.538236 1.776550 37 H 9.099188 2.478858 4.892906 4.857137 1.774753 38 H 8.622247 4.034567 2.556316 3.475373 3.465770 39 H 10.471526 4.284518 4.507675 4.623013 3.500545 40 H 13.903439 4.514610 6.141100 4.682133 6.489097 41 H 12.955058 5.776762 6.575482 6.169366 5.545284 42 H 11.799554 4.751282 3.639663 2.544306 6.733424 43 H 6.629437 5.160918 4.660301 5.261525 5.932038 44 H 11.106887 6.907164 4.771393 5.186528 7.116384 45 H 4.584848 6.835913 5.985271 7.040350 6.638590 46 H 4.601286 5.572675 4.241969 5.787963 3.924614 47 H 2.673354 8.952496 7.710947 9.048774 8.151717 48 H 2.675252 8.048001 6.473110 8.134735 6.157063 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807087 0.000000 39 H 3.112134 4.660649 2.414700 0.000000 40 H 5.009886 6.209469 6.026408 4.947787 0.000000 41 H 4.499226 6.267752 4.753826 2.497873 4.296041 42 H 6.248793 7.041062 4.525600 5.267600 4.288021 43 H 6.833544 5.631240 6.633593 8.310232 9.343371 44 H 7.179926 8.307798 3.719950 4.594411 6.798928 45 H 7.953370 6.666522 7.480550 9.285826 11.195889 46 H 5.599760 5.074396 4.191351 5.927638 9.422297 47 H 9.703190 8.499242 8.807776 10.712405 13.282498 48 H 7.902952 7.329383 6.275537 7.992186 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055941 0.000000 43 H 10.455580 7.578044 0.000000 44 H 5.572001 4.163240 9.349219 0.000000 45 H 11.632929 9.331828 2.300115 10.314474 0.000000 46 H 8.414609 7.799128 4.763047 7.313978 4.292613 47 H 13.168792 11.199504 4.723376 11.467355 2.457635 48 H 10.448738 9.981461 6.318033 8.882924 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832964 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525446920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103704495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 1143. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000100 -0.000001609 -0.000000964 2 9 0.000000090 -0.000001213 -0.000000379 3 9 -0.000000090 0.000000888 -0.000000316 4 8 -0.000000159 0.000000808 0.000000278 5 7 -0.000000041 -0.000000393 0.000001355 6 7 -0.000000108 -0.000000157 -0.000000681 7 7 -0.000000079 0.000000125 0.000002055 8 7 0.000000080 -0.000000192 0.000002761 9 7 -0.000000045 0.000001167 0.000000422 10 6 0.000000061 0.000000096 -0.000000088 11 6 0.000000058 -0.000000229 -0.000000960 12 6 0.000000114 -0.000000694 0.000000691 13 6 -0.000000030 0.000000269 0.000000123 14 6 -0.000000042 0.000000624 -0.000001542 15 6 0.000000100 -0.000000675 -0.000001089 16 6 0.000000158 -0.000000305 -0.000000460 17 6 -0.000000071 0.000001165 0.000000017 18 6 0.000000225 -0.000000537 -0.000000587 19 6 -0.000000125 -0.000000183 -0.000000453 20 6 -0.000000046 0.000001383 -0.000000083 21 6 0.000000050 -0.000000925 0.000001710 22 6 0.000000082 -0.000001792 -0.000001044 23 6 -0.000000011 0.000000665 -0.000000046 24 6 -0.000000046 -0.000000337 -0.000000497 25 6 -0.000000050 0.000000086 0.000002579 26 6 -0.000000080 -0.000000850 -0.000000640 27 6 -0.000000038 0.000000459 -0.000000009 28 6 0.000000072 -0.000000399 -0.000000483 29 6 -0.000000016 0.000000917 0.000000093 30 6 0.000000019 0.000000454 0.000000038 31 6 -0.000000084 0.000000712 0.000000125 32 1 0.000000018 -0.000000716 -0.000001207 33 1 0.000000042 -0.000000736 0.000000818 34 1 0.000000066 -0.000001339 0.000000421 35 1 -0.000000061 0.000001090 -0.000001383 36 1 -0.000000055 0.000000854 -0.000001671 37 1 0.000000006 0.000000349 -0.000002287 38 1 -0.000000022 0.000000918 0.000000868 39 1 -0.000000105 0.000001672 0.000000143 40 1 0.000000080 -0.000000694 -0.000000510 41 1 -0.000000120 0.000002044 0.000000078 42 1 0.000000071 -0.000001537 0.000001595 43 1 0.000000123 -0.000002196 -0.000000931 44 1 -0.000000073 0.000000787 0.000003132 45 1 0.000000102 -0.000001437 -0.000000900 46 1 -0.000000062 0.000000870 -0.000000014 47 1 0.000000043 -0.000000796 -0.000000489 48 1 -0.000000100 0.000001540 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 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= -7.14D-11 DEPred=-2.45D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.69304817D-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= 2.30446604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.058824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717602 2.594860 2 9 0 -3.548883 -0.960052 1.777146 3 9 0 -6.994219 -0.946774 -1.385127 4 8 0 -0.814733 0.224327 -1.276509 5 7 0 -2.100896 2.015148 0.698654 6 7 0 1.550642 -1.061465 0.252429 7 7 0 -1.835323 2.723425 -0.423123 8 7 0 -3.641100 3.568946 0.632072 9 7 0 8.615208 1.016018 -1.665438 10 6 0 -1.510279 -0.227868 -0.142812 11 6 0 -0.881167 -1.590434 0.278631 12 6 0 -1.349928 0.812075 0.993761 13 6 0 -2.997594 -0.431979 -0.467434 14 6 0 -0.814174 -2.562920 -0.903297 15 6 0 0.483996 -1.421571 0.894136 16 6 0 -3.942758 -0.784147 0.493863 17 6 0 -3.470354 -0.264284 -1.768849 18 6 0 2.651109 -0.991325 1.079925 19 6 0 -5.287147 -0.962660 0.219551 20 6 0 -4.810683 -0.434005 -2.097301 21 6 0 -3.184554 2.525718 1.303070 22 6 0 2.406353 -1.310047 2.386943 23 6 0 -5.698078 -0.780113 -1.091665 24 6 0 3.944753 -0.575511 0.504435 25 6 0 -2.785568 3.642720 -0.415854 26 6 0 5.143230 -0.716508 1.213998 27 6 0 3.977279 -0.024099 -0.781773 28 6 0 6.345931 -0.307004 0.661202 29 6 0 5.175264 0.386815 -1.344827 30 6 0 6.365639 0.248591 -0.623063 31 6 0 7.609868 0.672960 -1.200405 32 1 0 -1.538171 -2.008879 1.046685 33 1 0 -0.293300 1.071683 1.084130 34 1 0 -1.708872 0.423947 1.946040 35 1 0 -0.148192 -2.172053 -1.673125 36 1 0 -1.807150 -2.710103 -1.334761 37 1 0 -0.434977 -3.531408 -0.568745 38 1 0 -0.996056 1.174844 -1.371529 39 1 0 -2.754132 -0.000360 -2.537220 40 1 0 -5.985245 -1.232235 1.001564 41 1 0 -5.166321 -0.301477 -3.111710 42 1 0 -3.592538 2.113107 2.214423 43 1 0 3.089858 -1.315498 3.222835 44 1 0 -2.856076 4.391355 -1.191422 45 1 0 5.145763 -1.161663 2.203001 46 1 0 3.049082 0.078103 -1.331604 47 1 0 7.270701 -0.420619 1.215351 48 1 0 5.193848 0.815697 -2.340338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605628 4.266513 6.290415 0.000000 5 N 5.066107 3.480176 6.087671 2.960156 0.000000 6 N 2.560480 5.323552 8.701115 3.096112 4.795665 7 N 5.960103 4.620116 6.403907 2.831142 1.352985 8 N 7.148109 4.672421 5.975302 4.776768 2.188824 9 N 9.352006 12.795364 15.734845 9.471105 11.019169 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829410 12 C 3.657728 2.930789 6.372650 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855216 14 C 3.924684 4.151216 6.406016 2.812122 5.018028 15 C 1.746906 4.154133 7.832251 3.017842 4.304755 16 C 5.227045 1.353844 3.587265 3.733066 3.357149 17 C 6.243279 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239150 9.955441 4.363788 5.636116 19 C 6.532828 2.334025 2.342933 4.863088 4.387377 20 C 7.389343 4.108552 2.353286 4.132157 4.599854 21 C 5.930208 3.536676 5.813618 4.191263 1.341758 22 C 1.716892 5.996598 10.135641 5.113763 5.850003 23 C 7.487790 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610667 11.107177 5.144337 6.580206 25 C 7.092857 5.155328 6.302038 4.038605 2.088036 26 C 4.711249 8.713741 12.414755 6.525727 7.759181 27 C 4.967390 8.004198 11.026746 4.823884 6.579848 28 C 6.084898 9.978935 13.511342 7.437214 8.760290 29 C 6.286413 9.363306 12.242401 5.992590 7.731092 30 C 6.763061 10.272272 13.434859 7.210084 8.749279 31 C 8.194841 11.664058 14.694795 8.436881 9.985331 32 H 2.779296 2.382557 6.067144 3.302696 4.078061 33 H 3.339778 3.899620 7.421167 2.561742 2.075120 34 H 3.325786 2.308597 6.396127 3.350247 2.059509 35 H 4.385402 4.993797 6.960771 2.518772 5.193365 36 H 4.793110 3.972439 5.478827 3.098252 5.152578 37 H 3.834856 4.670277 7.097215 3.840662 5.928395 38 H 5.210815 4.581359 6.362343 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324037 3.867800 40 H 6.939633 2.571278 2.606878 5.834842 5.072023 41 H 8.342152 5.191410 2.595902 4.751921 5.411327 42 H 5.804319 3.104420 5.821603 4.844615 2.128883 43 H 2.454332 6.803620 11.093145 6.153128 6.663979 44 H 8.041779 6.158728 6.757024 4.640953 3.128744 45 H 4.446546 8.707403 12.660963 7.039564 8.054145 46 H 4.890844 7.367173 10.095599 3.866973 5.864842 47 H 6.788565 10.847581 14.509558 8.485255 9.696740 48 H 7.106887 9.825594 12.351830 6.130619 7.992962 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609352 10.661716 12.728436 0.000000 10 C 3.196927 2.982341 4.422289 10.314608 0.000000 11 C 2.488813 4.473505 5.861856 10.037636 1.558840 12 C 3.531718 2.428256 3.602864 10.315856 1.548867 13 C 4.647678 3.362947 4.198859 11.763889 1.535951 14 C 3.030251 5.405437 6.924497 10.114489 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545058 16 C 5.505692 4.193472 4.365721 12.868787 2.575219 17 C 5.470966 3.662064 4.526282 12.153629 2.547002 18 C 1.378657 6.015529 7.783864 6.865634 4.403987 19 C 6.838583 5.090711 4.838915 14.168410 3.864707 20 C 6.810389 4.650269 4.984076 13.510871 3.841248 21 C 6.032729 2.199830 1.321740 12.260735 3.532139 22 C 2.313046 6.492856 7.965917 7.770602 4.786520 23 C 7.377649 5.257624 5.110455 14.436948 4.329314 24 C 2.455896 6.719570 8.645114 5.390219 5.504286 25 C 6.432626 1.322165 1.354816 11.765999 4.084404 26 C 3.735010 7.950693 9.791232 4.831918 6.808002 27 C 2.834478 6.439244 8.540997 4.834573 5.528389 28 C 4.871458 8.791597 10.712826 3.509025 7.897642 29 C 4.217419 7.446987 9.579267 3.511681 6.820496 30 C 5.066253 8.568580 10.617671 2.595390 7.904919 31 C 6.467856 9.696401 11.761334 1.159592 9.225350 32 H 3.327041 4.964206 5.975480 10.936028 2.141888 33 H 2.939757 2.716229 4.201006 9.323344 2.162234 34 H 3.962222 3.304016 3.918040 10.953537 2.197181 35 H 2.797714 5.326783 7.104464 9.325290 2.824358 36 H 4.063490 5.509547 6.830686 11.073341 2.769543 37 H 3.273779 6.411326 7.882653 10.187623 3.500153 38 H 3.758189 2.000487 4.091748 9.617068 1.934365 39 H 5.238241 3.568280 4.855005 11.447922 2.707789 40 H 7.574956 5.907523 5.355640 15.011355 4.726909 41 H 7.550670 5.241573 5.596640 13.919700 4.710246 42 H 6.354497 3.227528 2.150735 12.856360 3.920780 43 H 3.355149 7.339163 8.710663 7.736968 5.802739 44 H 7.158010 2.101002 2.148895 11.966953 4.924223 45 H 4.091413 8.409875 10.102249 5.634196 7.118828 46 H 2.460304 5.628541 7.797471 5.654458 4.721718 47 H 5.835835 9.771862 11.632895 3.488634 8.887484 48 H 4.849652 7.531559 9.719666 3.493040 7.131863 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490286 17 C 3.557350 3.645102 1.394742 3.617762 4.905882 18 C 3.671236 4.389530 5.883454 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881508 5.828529 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826777 2.529446 3.452189 6.031666 5.404311 22 C 3.915530 4.533652 6.174230 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202539 6.524792 24 C 4.936654 5.495315 7.011513 5.345922 3.583926 25 C 5.612036 3.472841 4.080537 6.529468 6.168724 26 C 6.158897 6.674292 8.317523 6.586565 4.723123 27 C 5.213670 5.677221 6.993856 5.423872 4.118813 28 C 7.350136 7.783906 9.412274 7.668371 5.971500 29 C 6.574609 6.944636 8.260499 6.690982 5.503745 30 C 7.530688 7.903266 9.389224 7.715752 6.299608 31 C 8.911126 9.225598 10.690013 9.029045 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175106 2.618511 34 H 2.742823 1.089183 2.866753 4.223811 3.053049 35 H 2.164460 4.178692 3.549738 1.090386 2.748402 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771365 3.750354 39 H 3.737024 3.885829 2.128282 3.605531 4.927424 40 H 5.167451 5.066105 3.424094 5.669144 6.472902 41 H 5.614123 5.714871 3.422368 5.378885 7.016231 42 H 4.981469 2.865658 3.744833 6.269347 5.554748 43 H 4.951056 5.404354 7.173267 5.815710 3.496371 44 H 6.468625 4.455867 4.879419 7.253573 7.021092 45 H 6.341208 6.895789 8.601042 6.865381 4.848995 46 H 4.563302 5.029645 6.129377 4.699276 3.712494 47 H 8.288477 8.711136 10.405276 8.628054 6.867638 48 H 7.039479 7.344197 8.494950 7.041055 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490687 4.159625 6.817210 4.214700 4.792367 22 C 6.646166 7.273233 1.367401 8.000513 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761991 1.475671 9.244405 9.134917 25 C 4.665172 4.190967 7.298574 5.279314 4.852632 26 C 9.114732 9.126649 2.510811 10.480567 10.494041 27 C 8.058033 7.516598 2.481969 9.365529 8.895331 28 C 10.301106 10.112687 3.780918 11.659908 11.493281 29 C 9.374980 8.680463 3.761655 10.664446 10.047841 30 C 10.420034 9.915777 4.270281 11.745831 11.293781 31 C 11.766769 11.134310 5.706053 13.077635 12.501995 32 H 2.754563 3.834603 4.311216 3.979140 4.803563 33 H 4.136552 4.474145 3.595214 5.461187 5.726723 34 H 2.925501 4.168559 4.665038 4.208028 5.167777 35 H 4.584850 3.832167 4.099937 5.608361 4.993952 36 H 3.407931 2.989433 5.353595 4.192830 3.844906 37 H 4.580513 4.618210 4.323662 5.546480 5.574692 38 H 4.000048 2.889828 4.899359 5.051131 4.203156 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387781 4.640406 7.064538 4.038757 5.153893 43 H 7.562228 8.310135 2.211256 8.906089 9.565533 44 H 5.550395 4.731356 8.028782 6.047018 5.284430 45 H 9.255532 9.529866 2.741097 10.621643 10.869816 46 H 7.277474 6.543047 2.667870 8.542950 7.913561 47 H 11.242524 11.148998 4.656681 12.608925 12.527318 48 H 9.698957 8.749935 4.629152 10.934663 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793859 8.835346 0.000000 24 C 7.815527 2.539696 9.776175 0.000000 25 C 2.088440 7.703351 5.338622 7.996101 0.000000 26 C 8.937111 3.036213 11.083957 1.399896 9.193755 27 C 7.882892 3.763274 9.709795 1.399801 7.701659 28 C 9.963256 4.416396 12.180088 2.421225 10.007230 29 C 9.026230 4.946950 10.938710 2.420743 8.650939 30 C 10.005073 5.212047 12.116563 2.794832 9.762563 31 C 11.234752 6.624044 13.387482 4.230629 10.839745 32 H 4.831034 4.224207 4.836035 5.693069 5.969556 33 H 3.243687 3.828588 6.113499 4.583709 3.882214 34 H 2.647356 4.487338 5.156664 5.919512 4.135011 35 H 6.336109 4.873695 5.751246 4.903357 6.507539 36 H 6.022393 5.793517 4.350089 6.404960 6.493077 37 H 6.910329 4.663013 5.961820 5.391760 7.550944 38 H 3.710507 5.645987 5.099921 5.567277 3.194696 39 H 4.616727 7.252121 3.371122 7.379534 4.215829 40 H 4.696487 8.505542 2.160668 9.964100 6.001016 41 H 5.604527 9.412640 2.142998 9.806287 5.337819 42 H 1.080399 6.909011 4.871780 8.183121 3.147900 43 H 7.603203 1.079780 9.804558 2.944168 8.505564 44 H 3.132249 8.544228 5.901780 8.590516 1.080246 45 H 9.154280 2.749586 11.339722 2.161278 9.635689 46 H 7.196565 4.020902 8.792435 2.144873 6.898422 47 H 10.862825 5.081889 13.177283 3.404603 10.968140 48 H 9.294957 5.885244 11.078802 3.404178 8.681404 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724539 4.787502 6.794044 6.022795 6.923399 34 H 6.984829 6.322501 8.189320 7.630368 8.475186 35 H 6.201068 4.735792 7.148506 5.915638 7.027954 36 H 7.666706 6.401565 8.731065 7.638397 8.720944 37 H 6.497555 5.640443 7.608565 6.886913 7.780727 38 H 6.924810 5.149692 7.760969 6.221486 7.457392 39 H 8.772277 6.956583 9.650652 8.027891 9.321813 40 H 11.142444 10.192731 12.370522 11.518847 12.544983 41 H 11.187978 9.439860 12.114737 10.513991 11.810251 42 H 9.236948 8.417063 10.346139 9.618871 10.521075 43 H 2.934374 4.300245 4.263923 5.301916 5.288483 44 H 9.791078 8.146090 10.496844 8.975650 10.125490 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236391 3.322795 0.000000 34 H 9.838752 2.599351 1.779409 0.000000 35 H 8.276778 3.058763 4.259734 4.719459 0.000000 36 H 10.007167 2.497068 4.737582 4.538236 1.776550 37 H 9.099188 2.478859 4.892904 4.857137 1.774753 38 H 8.622244 4.034567 2.556319 3.475373 3.465768 39 H 10.471529 4.284517 4.507677 4.623011 3.500547 40 H 13.903436 4.514608 6.141099 4.682130 6.489099 41 H 12.955061 5.776759 6.575483 6.169363 5.545286 42 H 11.799532 4.751295 3.639656 2.544305 6.733434 43 H 6.629443 5.160916 4.660305 5.261529 5.932038 44 H 11.106868 6.907170 4.771392 5.186528 7.116389 45 H 4.584848 6.835921 5.985241 7.040327 6.638614 46 H 4.601286 5.572669 4.241991 5.787978 3.924589 47 H 2.673355 8.952499 7.710920 9.048753 8.151735 48 H 2.675252 8.047995 6.473121 8.134744 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112136 4.660651 2.414699 0.000000 40 H 5.009889 6.209472 6.026409 4.947787 0.000000 41 H 4.499229 6.267754 4.753827 2.497872 4.296042 42 H 6.248813 7.041076 4.525605 5.267616 4.288052 43 H 6.833541 5.631233 6.633601 8.310237 9.343365 44 H 7.179937 8.307804 3.719954 4.594424 6.798945 45 H 7.953391 6.666552 7.480539 9.285831 11.195881 46 H 5.599741 5.074366 4.191369 5.927644 9.422299 47 H 9.703205 8.499263 8.807764 10.712408 13.282490 48 H 7.902938 7.329361 6.275547 7.992190 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055964 0.000000 43 H 10.455582 7.578037 0.000000 44 H 5.572020 4.163240 9.349222 0.000000 45 H 11.632934 9.331781 2.300103 10.314433 0.000000 46 H 8.414613 7.799145 4.763056 7.314006 4.292613 47 H 13.168795 11.199458 4.723373 11.467312 2.457633 48 H 10.448741 9.981467 6.318042 8.882939 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519962495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098220724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2509 2033. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000068 -0.000001879 -0.000001103 2 9 0.000000066 -0.000001208 -0.000000463 3 9 -0.000000031 0.000000885 -0.000000256 4 8 -0.000000004 0.000000852 0.000000232 5 7 0.000000087 -0.000000703 0.000001640 6 7 0.000000265 -0.000000204 -0.000000633 7 7 0.000000163 0.000000363 0.000001867 8 7 0.000000025 -0.000000687 0.000002429 9 7 -0.000000008 0.000001110 0.000000338 10 6 -0.000000023 0.000000076 0.000000005 11 6 -0.000000058 -0.000000171 -0.000000954 12 6 0.000000029 -0.000000679 0.000000656 13 6 -0.000000047 0.000000307 -0.000000261 14 6 -0.000000025 0.000000554 -0.000001651 15 6 0.000000038 -0.000000526 -0.000000818 16 6 -0.000000050 -0.000000376 -0.000000202 17 6 -0.000000081 0.000001134 0.000000047 18 6 -0.000000119 -0.000000850 -0.000000848 19 6 0.000000122 -0.000000177 -0.000000265 20 6 -0.000000038 0.000001371 0.000000012 21 6 -0.000000017 -0.000000690 0.000001927 22 6 0.000000136 -0.000001421 -0.000000960 23 6 -0.000000097 0.000000718 -0.000000355 24 6 -0.000000045 -0.000000351 -0.000000504 25 6 -0.000000218 0.000000431 0.000002720 26 6 0.000000109 -0.000000788 -0.000000613 27 6 0.000000000 0.000000543 -0.000000158 28 6 0.000000053 -0.000000473 -0.000000368 29 6 -0.000000145 0.000000882 0.000000156 30 6 -0.000000001 0.000000417 -0.000000093 31 6 -0.000000161 0.000000813 0.000000313 32 1 0.000000052 -0.000000705 -0.000001209 33 1 0.000000038 -0.000000736 0.000000772 34 1 0.000000087 -0.000001300 0.000000406 35 1 -0.000000056 0.000001110 -0.000001373 36 1 -0.000000042 0.000000876 -0.000001661 37 1 -0.000000020 0.000000364 -0.000002249 38 1 -0.000000071 0.000000874 0.000000906 39 1 -0.000000119 0.000001659 0.000000208 40 1 0.000000015 -0.000000703 -0.000000508 41 1 -0.000000138 0.000002042 0.000000071 42 1 0.000000106 -0.000001504 0.000001615 43 1 0.000000143 -0.000002126 -0.000000908 44 1 -0.000000030 0.000000728 0.000003096 45 1 0.000000097 -0.000001512 -0.000000926 46 1 -0.000000009 0.000000913 0.000000041 47 1 0.000000052 -0.000000843 -0.000000534 48 1 -0.000000098 0.000001591 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000864 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 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= 1.46D-11 DEPred=-1.06D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.00386399D-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= 2.30446610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00589 D4 3.12239 -0.00000 0.00000 -0.00001 -0.00001 3.12238 D5 -2.82995 -0.00000 0.00000 -0.00000 -0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 -0.00000 -0.00000 -0.74461 D7 1.37091 0.00000 0.00000 -0.00000 -0.00000 1.37091 D8 3.03571 -0.00000 0.00000 -0.00002 -0.00002 3.03570 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 -0.00000 0.00000 -0.00001 -0.00001 -1.03267 D11 1.05084 -0.00000 0.00000 -0.00001 -0.00001 1.05083 D12 3.11659 0.00000 0.00000 -0.00001 -0.00001 3.11658 D13 1.96420 -0.00000 0.00000 -0.00003 -0.00003 1.96416 D14 -2.23549 -0.00000 0.00000 -0.00003 -0.00003 -2.23552 D15 -0.16973 -0.00000 0.00000 -0.00003 -0.00003 -0.16977 D16 -0.01784 0.00000 0.00000 0.00000 0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00002 0.00002 -3.02673 D19 0.11944 0.00000 0.00000 0.00002 0.00002 0.11946 D20 -0.00581 0.00000 0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 0.00000 0.00000 -0.00001 -0.00001 -0.90487 D31 1.26215 -0.00000 0.00000 -0.00001 -0.00001 1.26214 D32 -2.97464 0.00000 0.00000 -0.00001 -0.00001 -2.97465 D33 -2.97529 -0.00000 0.00000 -0.00000 -0.00000 -2.97529 D34 -0.80827 -0.00000 0.00000 -0.00000 -0.00000 -0.80828 D35 1.23812 -0.00000 0.00000 -0.00000 -0.00000 1.23811 D36 1.19094 0.00000 0.00000 -0.00001 -0.00001 1.19094 D37 -2.92523 -0.00000 0.00000 -0.00001 -0.00001 -2.92524 D38 -0.87884 0.00000 0.00000 -0.00001 -0.00001 -0.87884 D39 1.23647 0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84736 0.00000 0.00000 0.00000 0.00000 -0.84735 D41 -2.95359 -0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99251 D43 1.20685 0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89939 -0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88366 0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 -0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 0.00000 0.00000 0.00000 0.00000 -3.05924 D49 0.07891 0.00000 0.00000 0.00000 0.00000 0.07891 D50 1.16215 0.00000 0.00000 0.00000 0.00000 1.16215 D51 -1.98289 0.00000 0.00000 0.00000 0.00000 -1.98289 D52 -0.95619 -0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92871 0.00000 0.00000 -0.00001 -0.00001 1.92870 D64 -1.21800 0.00000 0.00000 -0.00001 -0.00001 -1.21801 D65 -2.17721 0.00000 0.00000 -0.00001 -0.00001 -2.17722 D66 0.95927 -0.00000 0.00000 -0.00001 -0.00001 0.95926 D67 -0.10618 0.00000 0.00000 -0.00001 -0.00001 -0.10619 D68 3.03030 -0.00000 0.00000 -0.00001 -0.00001 3.03029 D69 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00001 0.00001 0.00408 D86 -3.12285 0.00000 0.00000 0.00001 0.00001 -3.12284 D87 3.13062 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93292 0.00000 0.00000 0.00007 0.00007 -2.93286 D90 0.21050 0.00000 0.00000 0.00007 0.00007 0.21057 D91 0.22425 0.00000 0.00000 0.00007 0.00007 0.22432 D92 -2.91551 0.00000 0.00000 0.00007 0.00007 -2.91544 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.01000 D104 -3.11733 0.00000 0.00000 0.00001 0.00001 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13473 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00001 -0.00001 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.284729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717570 2.594874 2 9 0 -3.548886 -0.960042 1.777149 3 9 0 -6.994212 -0.946783 -1.385134 4 8 0 -0.814728 0.224331 -1.276499 5 7 0 -2.100906 2.015154 0.698653 6 7 0 1.550647 -1.061462 0.252434 7 7 0 -1.835326 2.723433 -0.423122 8 7 0 -3.641143 3.568918 0.632034 9 7 0 8.615217 1.015996 -1.665446 10 6 0 -1.510278 -0.227862 -0.142804 11 6 0 -0.881163 -1.590425 0.278645 12 6 0 -1.349933 0.812086 0.993766 13 6 0 -2.997591 -0.431977 -0.467431 14 6 0 -0.814170 -2.562917 -0.903279 15 6 0 0.484000 -1.421557 0.894147 16 6 0 -3.942757 -0.784144 0.493865 17 6 0 -3.470347 -0.264288 -1.768848 18 6 0 2.651113 -0.991316 1.079927 19 6 0 -5.287146 -0.962660 0.219549 20 6 0 -4.810675 -0.434012 -2.097303 21 6 0 -3.184587 2.525703 1.303045 22 6 0 2.406359 -1.310018 2.386950 23 6 0 -5.698073 -0.780119 -1.091669 24 6 0 3.944759 -0.575511 0.504433 25 6 0 -2.785591 3.642707 -0.415875 26 6 0 5.143244 -0.716577 1.213968 27 6 0 3.977276 -0.024038 -0.781748 28 6 0 6.345947 -0.307078 0.661171 29 6 0 5.175262 0.386872 -1.344803 30 6 0 6.365646 0.248581 -0.623067 31 6 0 7.609876 0.672945 -1.200410 32 1 0 -1.538166 -2.008868 1.046701 33 1 0 -0.293306 1.071699 1.084135 34 1 0 -1.708876 0.423960 1.946047 35 1 0 -0.148188 -2.172053 -1.673108 36 1 0 -1.807147 -2.710102 -1.334742 37 1 0 -0.434974 -3.531403 -0.568721 38 1 0 -0.996054 1.174847 -1.371522 39 1 0 -2.754123 -0.000366 -2.537217 40 1 0 -5.985246 -1.232233 1.001561 41 1 0 -5.166310 -0.301489 -3.111714 42 1 0 -3.592579 2.113086 2.214392 43 1 0 3.089865 -1.315454 3.222841 44 1 0 -2.856099 4.391338 -1.191446 45 1 0 5.145781 -1.161786 2.202947 46 1 0 3.049072 0.078215 -1.331558 47 1 0 7.270724 -0.420747 1.215296 48 1 0 5.193840 0.815803 -2.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605621 4.266513 6.290416 0.000000 5 N 5.066103 3.480172 6.087667 2.960156 0.000000 6 N 2.560481 5.323559 8.701114 3.096110 4.795677 7 N 5.960096 4.620116 6.403910 2.831145 1.352986 8 N 7.148109 4.672395 5.975249 4.776754 2.188824 9 N 9.352003 12.795374 15.734845 9.471108 11.019191 10 C 3.850972 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124043 6.368029 2.390864 3.829409 12 C 3.657723 2.930789 6.372650 2.405411 1.448594 13 C 5.008645 2.370848 4.132818 2.418724 2.855214 14 C 3.924687 4.151214 6.406012 2.812125 5.018028 15 C 1.746906 4.154138 7.832253 3.017838 4.304758 16 C 5.227050 1.353843 3.587264 3.733066 3.357145 17 C 6.243278 3.614462 3.609800 2.744717 3.627642 18 C 2.535911 6.239158 9.955441 4.363783 5.636126 19 C 6.532834 2.334024 2.342933 4.863089 4.387373 20 C 7.389344 4.108552 2.353286 4.132158 4.599852 21 C 5.930208 3.536652 5.813580 4.191252 1.341759 22 C 1.716893 5.996606 10.135645 5.113755 5.850005 23 C 7.487794 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610676 11.107177 5.144335 6.580222 25 C 7.092853 5.155316 6.302014 4.038598 2.088036 26 C 4.711248 8.713759 12.414756 6.525732 7.759228 27 C 4.967387 8.004198 11.026744 4.823875 6.579831 28 C 6.084896 9.978953 13.511344 7.437219 8.760336 29 C 6.286410 9.363307 12.242400 5.992584 7.731082 30 C 6.763058 10.272281 13.434859 7.210085 8.749298 31 C 8.194838 11.664068 14.694796 8.436883 9.985352 32 H 2.779298 2.382559 6.067148 3.302696 4.078059 33 H 3.339773 3.899622 7.421166 2.561739 2.075120 34 H 3.325783 2.308599 6.396130 3.350247 2.059509 35 H 4.385403 4.993795 6.960765 2.518776 5.193367 36 H 4.793113 3.972434 5.478821 3.098255 5.152575 37 H 3.834862 4.670274 7.097210 3.840664 5.928394 38 H 5.210806 4.581358 6.362343 0.972311 2.492476 39 H 6.448016 4.490700 4.494592 2.324038 3.867799 40 H 6.939642 2.571278 2.606877 5.834843 5.072019 41 H 8.342153 5.191410 2.595903 4.751922 5.411325 42 H 5.804323 3.104386 5.821554 4.844603 2.128884 43 H 2.454334 6.803629 11.093150 6.153117 6.663976 44 H 8.041774 6.158716 6.756999 4.640946 3.128745 45 H 4.446545 8.707425 12.660963 7.039569 8.054211 46 H 4.890841 7.367163 10.095595 3.866954 5.864790 47 H 6.788564 10.847603 14.509561 8.485264 9.696803 48 H 7.106883 9.825590 12.351828 6.130611 7.992931 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.967008 2.255920 0.000000 9 N 7.609353 10.661734 12.728479 0.000000 10 C 3.196930 2.982344 4.422272 10.314615 0.000000 11 C 2.488813 4.473508 5.861841 10.037637 1.558840 12 C 3.531730 2.428256 3.602862 10.315872 1.548868 13 C 4.647679 3.362951 4.198827 11.763893 1.535951 14 C 3.030247 5.405442 6.924475 10.114487 2.552522 15 C 1.295840 4.929038 6.479996 8.866221 2.545058 16 C 5.505696 4.193475 4.365686 12.868794 2.575219 17 C 5.470964 3.662069 4.526243 12.153629 2.547002 18 C 1.378656 6.015535 7.783883 6.865633 4.403988 19 C 6.838585 5.090714 4.838870 14.168415 3.864707 20 C 6.810387 4.650274 4.984028 13.510870 3.841248 21 C 6.032742 2.199831 1.321740 12.260772 3.532125 22 C 2.313047 6.492852 7.965929 7.770597 4.786519 23 C 7.377649 5.257627 5.110404 14.436950 4.329314 24 C 2.455896 6.719581 8.645142 5.390218 5.504289 25 C 6.432636 1.322165 1.354816 11.766030 4.084397 26 C 3.735004 7.950735 9.791301 4.831918 6.808012 27 C 2.834486 6.439220 8.540984 4.834573 5.528385 28 C 4.871454 8.791639 10.712897 3.509025 7.897653 29 C 4.217425 7.446970 9.579264 3.511681 6.820494 30 C 5.066254 8.568595 10.617709 2.595390 7.904924 31 C 6.467857 9.696418 11.761375 1.159592 9.225356 32 H 3.327041 4.964207 5.975462 10.936029 2.141887 33 H 2.939773 2.716224 4.201013 9.323362 2.162234 34 H 3.962233 3.304016 3.918041 10.953551 2.197182 35 H 2.797707 5.326789 7.104446 9.325288 2.824358 36 H 4.063486 5.509551 6.830655 11.073339 2.769543 37 H 3.273773 6.411330 7.882632 10.187620 3.500153 38 H 3.758190 2.000490 4.091737 9.617076 1.934365 39 H 5.238236 3.568286 4.854971 11.447920 2.707789 40 H 7.574961 5.907525 5.355597 15.011362 4.726909 41 H 7.550666 5.241578 5.596591 13.919697 4.710247 42 H 6.354511 3.227528 2.150735 12.856401 3.920763 43 H 3.355149 7.339153 8.710674 7.736958 5.802736 44 H 7.158019 2.101002 2.148895 11.966985 4.924215 45 H 4.091401 8.409936 10.102344 5.634197 7.118840 46 H 2.460320 5.628479 7.797414 5.654457 4.721704 47 H 5.835829 9.771921 11.632990 3.488634 8.887499 48 H 4.849661 7.531519 9.719634 3.493039 7.131858 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173289 3.085545 1.393360 3.860583 4.490289 17 C 3.557350 3.645103 1.394742 3.617759 4.905882 18 C 3.671235 4.389539 5.883455 4.290830 2.217206 19 C 4.450872 4.387571 2.448597 4.881503 5.828532 20 C 4.735344 4.804603 2.437983 4.682946 6.160974 21 C 4.826765 2.529445 3.452162 6.031649 5.404312 22 C 3.915531 4.533654 6.174231 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202534 6.524793 24 C 4.936654 5.495328 7.011515 5.345918 3.583926 25 C 5.612029 3.472840 4.080522 6.529459 6.168724 26 C 6.158890 6.674328 8.317530 6.586539 4.723118 27 C 5.213678 5.677209 6.993853 5.423894 4.118818 28 C 7.350131 7.783939 9.412282 7.668349 5.971496 29 C 6.574616 6.944629 8.260498 6.691001 5.503749 30 C 7.530689 7.903280 9.389227 7.715749 6.299608 31 C 8.911128 9.225613 10.690017 9.029044 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175110 2.618516 34 H 2.742823 1.089183 2.866756 4.223812 3.053053 35 H 2.164460 4.178695 3.549735 1.090386 2.748400 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418970 2.721290 3.771367 3.750351 39 H 3.737024 3.885829 2.128281 3.605529 4.927422 40 H 5.167452 5.066105 3.424095 5.669141 6.472906 41 H 5.614123 5.714871 3.422368 5.378882 7.016230 42 H 4.981454 2.865658 3.744801 6.269325 5.554750 43 H 4.951057 5.404351 7.173267 5.815713 3.496371 44 H 6.468619 4.455866 4.879405 7.253563 7.021091 45 H 6.341193 6.895839 8.601049 6.865335 4.848984 46 H 4.563317 5.029606 6.129368 4.699323 3.712503 47 H 8.288470 8.711181 10.405287 8.628022 6.867633 48 H 7.039491 7.344177 8.494946 7.041089 6.135958 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790904 0.000000 19 C 1.383653 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490656 4.159596 6.817229 4.214664 4.792332 22 C 6.646171 7.273231 1.367401 8.000518 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890282 7.761989 1.475671 9.244409 9.134915 25 C 4.665156 4.190948 7.298586 5.279294 4.852609 26 C 9.114743 9.126649 2.510810 10.480576 10.494040 27 C 8.058032 7.516594 2.481969 9.365528 8.895327 28 C 10.301117 10.112688 3.780917 11.659917 11.493281 29 C 9.374980 8.680460 3.761655 10.664446 10.047838 30 C 10.420040 9.915776 4.270279 11.745836 11.293779 31 C 11.766776 11.134311 5.706052 13.077639 12.501994 32 H 2.754566 3.834606 4.311215 3.979143 4.803567 33 H 4.136553 4.474144 3.595226 5.461187 5.726722 34 H 2.925504 4.168562 4.665048 4.208031 5.167781 35 H 4.584847 3.832163 4.099931 5.608357 4.993947 36 H 3.407925 2.989430 5.353591 4.192824 3.844902 37 H 4.580509 4.618207 4.323658 5.546475 5.574689 38 H 4.000048 2.889828 4.899357 5.051130 4.203156 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163554 8.897069 3.398392 1.083083 42 H 3.387740 4.640371 7.064561 4.038708 5.153851 43 H 7.562234 8.310132 2.211255 8.906096 9.565533 44 H 5.550380 4.731337 8.028792 6.046999 5.284407 45 H 9.255545 9.529865 2.741095 10.621651 10.869813 46 H 7.277466 6.543039 2.667870 8.542943 7.913556 47 H 11.242539 11.149000 4.656681 12.608936 12.527318 48 H 9.698953 8.749931 4.629152 10.934660 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793821 8.835349 0.000000 24 C 7.815554 2.539694 9.776175 0.000000 25 C 2.088440 7.703354 5.338599 7.996120 0.000000 26 C 8.937175 3.036215 11.083960 1.399895 9.193812 27 C 7.882882 3.763267 9.709793 1.399801 7.701639 28 C 9.963319 4.416396 12.180091 2.421224 10.007288 29 C 9.026227 4.946943 10.938709 2.420742 8.650928 30 C 10.005106 5.212043 12.116564 2.794831 9.762590 31 C 11.234787 6.624039 13.387483 4.230628 10.839775 32 H 4.831019 4.224208 4.836039 5.693069 5.969547 33 H 3.243695 3.828589 6.113498 4.583726 3.882216 34 H 2.647357 4.487341 5.156667 5.919525 4.135012 35 H 6.336096 4.873694 5.751241 4.903351 6.507532 36 H 6.022368 5.793518 4.350084 6.404956 6.493062 37 H 6.910312 4.663015 5.961816 5.391754 7.550935 38 H 3.710499 5.645980 5.099921 5.567279 3.194689 39 H 4.616702 7.252116 3.371122 7.379529 4.215811 40 H 4.696452 8.505550 2.160668 9.964106 6.000997 41 H 5.604493 9.412638 2.142998 9.806283 5.337795 42 H 1.080399 6.909029 4.871732 8.183152 3.147900 43 H 7.603213 1.079780 9.804562 2.944163 8.505563 44 H 3.132250 8.544229 5.901757 8.590534 1.080246 45 H 9.154367 2.749594 11.339724 2.161278 9.635769 46 H 7.196516 4.020893 8.792430 2.144873 6.898360 47 H 10.862909 5.081892 13.177288 3.404603 10.968220 48 H 9.294930 5.885236 11.078799 3.404178 8.681365 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807293 6.140267 8.074897 7.518575 8.387755 33 H 5.724584 4.787486 6.794085 6.022786 6.923416 34 H 6.984863 6.322491 8.189352 7.630362 8.475199 35 H 6.201039 4.735815 7.148481 5.915658 7.027950 36 H 7.666681 6.401585 8.731044 7.638415 8.720941 37 H 6.497518 5.640473 7.608534 6.886939 7.780723 38 H 6.924827 5.149676 7.760987 6.221475 7.457397 39 H 8.772273 6.956577 9.650649 8.027886 9.321809 40 H 11.142455 10.192731 12.370533 11.518848 12.544989 41 H 11.187973 9.439856 12.114733 10.513987 11.810248 42 H 9.237016 8.417058 10.346207 9.618873 10.521112 43 H 2.934380 4.300231 4.263923 5.301902 5.288473 44 H 9.791135 8.146067 10.496903 8.975636 10.125516 45 H 1.084572 3.401218 2.132603 3.871142 3.385788 46 H 3.390717 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236409 3.322795 0.000000 34 H 9.838766 2.599349 1.779409 0.000000 35 H 8.276776 3.058763 4.259738 4.719461 0.000000 36 H 10.007165 2.497069 4.737583 4.538235 1.776550 37 H 9.099185 2.478858 4.892908 4.857137 1.774753 38 H 8.622251 4.034567 2.556315 3.475372 3.465771 39 H 10.471527 4.284519 4.507675 4.623013 3.500544 40 H 13.903442 4.514611 6.141100 4.682133 6.489095 41 H 12.955058 5.776763 6.575482 6.169366 5.545281 42 H 11.799571 4.751275 3.639667 2.544307 6.733417 43 H 6.629432 5.160919 4.660301 5.261528 5.932038 44 H 11.106897 6.907162 4.771392 5.186528 7.116382 45 H 4.584849 6.835905 5.985304 7.040377 6.638565 46 H 4.601286 5.572682 4.241942 5.787944 3.924645 47 H 2.673354 8.952491 7.710976 9.048798 8.151700 48 H 2.675252 8.048006 6.473095 8.134724 6.157084 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807087 0.000000 39 H 3.112135 4.660650 2.414700 0.000000 40 H 5.009882 6.209467 6.026408 4.947787 0.000000 41 H 4.499225 6.267751 4.753827 2.497873 4.296041 42 H 6.248781 7.041055 4.525596 5.267587 4.288004 43 H 6.833545 5.631240 6.633589 8.310231 9.343375 44 H 7.179923 8.307795 3.719948 4.594406 6.798926 45 H 7.953347 6.666487 7.480563 9.285825 11.195894 46 H 5.599784 5.074430 4.191329 5.927635 9.422293 47 H 9.703173 8.499216 8.807790 10.712406 13.282505 48 H 7.902971 7.329407 6.275525 7.992186 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055923 0.000000 43 H 10.455580 7.578056 0.000000 44 H 5.571995 4.163240 9.349219 0.000000 45 H 11.632926 9.331874 2.300128 10.314514 0.000000 46 H 8.414608 7.799102 4.763038 7.313939 4.292612 47 H 13.168791 11.199548 4.723380 11.467394 2.457636 48 H 10.448739 9.981446 6.318024 8.882895 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832969 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526661645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104918919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000164 -0.000001551 -0.000000944 2 9 0.000000119 -0.000001220 -0.000000332 3 9 -0.000000058 0.000000893 -0.000000319 4 8 -0.000000207 0.000000794 0.000000280 5 7 -0.000000087 -0.000000290 0.000001300 6 7 -0.000000331 -0.000000182 -0.000000720 7 7 -0.000000136 0.000000116 0.000001998 8 7 0.000000106 -0.000000137 0.000002822 9 7 -0.000000086 0.000001166 0.000000455 10 6 0.000000120 0.000000089 -0.000000144 11 6 0.000000075 -0.000000255 -0.000000947 12 6 0.000000113 -0.000000718 0.000000698 13 6 0.000000028 0.000000269 0.000000234 14 6 -0.000000034 0.000000643 -0.000001520 15 6 0.000000126 -0.000000662 -0.000001234 16 6 0.000000156 -0.000000288 -0.000000517 17 6 -0.000000109 0.000001167 -0.000000045 18 6 0.000000237 -0.000000485 -0.000000518 19 6 -0.000000197 -0.000000184 -0.000000521 20 6 -0.000000065 0.000001381 -0.000000085 21 6 0.000000001 -0.000000951 0.000001749 22 6 0.000000082 -0.000001904 -0.000000931 23 6 -0.000000013 0.000000657 0.000000007 24 6 0.000000042 -0.000000327 -0.000000443 25 6 0.000000039 -0.000000002 0.000002569 26 6 -0.000000063 -0.000000849 -0.000000640 27 6 -0.000000034 0.000000445 -0.000000021 28 6 0.000000056 -0.000000367 -0.000000528 29 6 0.000000088 0.000000932 0.000000065 30 6 0.000000014 0.000000447 0.000000088 31 6 -0.000000073 0.000000695 0.000000094 32 1 0.000000004 -0.000000714 -0.000001195 33 1 0.000000051 -0.000000735 0.000000821 34 1 0.000000061 -0.000001356 0.000000448 35 1 -0.000000064 0.000001086 -0.000001386 36 1 -0.000000057 0.000000852 -0.000001675 37 1 0.000000006 0.000000355 -0.000002294 38 1 -0.000000016 0.000000925 0.000000868 39 1 -0.000000082 0.000001682 0.000000131 40 1 0.000000096 -0.000000692 -0.000000510 41 1 -0.000000109 0.000002045 0.000000088 42 1 0.000000076 -0.000001552 0.000001602 43 1 0.000000105 -0.000002213 -0.000000939 44 1 -0.000000073 0.000000796 0.000003135 45 1 0.000000110 -0.000001412 -0.000000911 46 1 -0.000000111 0.000000865 -0.000000052 47 1 0.000000028 -0.000000783 -0.000000487 48 1 -0.000000102 0.000001529 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000061 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= -2.36D-11 DEPred=-3.28D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.00262000D-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: 0.49467 0.50533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 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-3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 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 0.000019 0.000004 NO Predicted change in Energy=-2.587593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717588 2.594867 2 9 0 -3.548884 -0.960046 1.777148 3 9 0 -6.994216 -0.946780 -1.385129 4 8 0 -0.814731 0.224328 -1.276505 5 7 0 -2.100900 2.015151 0.698652 6 7 0 1.550644 -1.061463 0.252431 7 7 0 -1.835324 2.723428 -0.423125 8 7 0 -3.641119 3.568935 0.632053 9 7 0 8.615212 1.016008 -1.665441 10 6 0 -1.510279 -0.227865 -0.142808 11 6 0 -0.881165 -1.590429 0.278638 12 6 0 -1.349930 0.812080 0.993762 13 6 0 -2.997593 -0.431978 -0.467432 14 6 0 -0.814172 -2.562919 -0.903288 15 6 0 0.483997 -1.421564 0.894141 16 6 0 -3.942758 -0.784146 0.493865 17 6 0 -3.470352 -0.264287 -1.768848 18 6 0 2.651111 -0.991321 1.079926 19 6 0 -5.287147 -0.962660 0.219551 20 6 0 -4.810680 -0.434010 -2.097302 21 6 0 -3.184569 2.525713 1.303057 22 6 0 2.406356 -1.310034 2.386946 23 6 0 -5.698076 -0.780117 -1.091666 24 6 0 3.944756 -0.575511 0.504435 25 6 0 -2.785578 3.642714 -0.415866 26 6 0 5.143237 -0.716545 1.213983 27 6 0 3.977277 -0.024065 -0.781759 28 6 0 6.345939 -0.307043 0.661186 29 6 0 5.175262 0.386847 -1.344813 30 6 0 6.365642 0.248587 -0.623064 31 6 0 7.609871 0.672954 -1.200407 32 1 0 -1.538169 -2.008873 1.046693 33 1 0 -0.293302 1.071691 1.084131 34 1 0 -1.708874 0.423954 1.946042 35 1 0 -0.148191 -2.172054 -1.673117 36 1 0 -1.807149 -2.710104 -1.334751 37 1 0 -0.434975 -3.531406 -0.568732 38 1 0 -0.996055 1.174844 -1.371527 39 1 0 -2.754129 -0.000365 -2.537219 40 1 0 -5.985245 -1.232234 1.001564 41 1 0 -5.166317 -0.301485 -3.111712 42 1 0 -3.592556 2.113099 2.214407 43 1 0 3.089862 -1.315479 3.222838 44 1 0 -2.856086 4.391347 -1.191435 45 1 0 5.145772 -1.161729 2.202972 46 1 0 3.049076 0.078164 -1.331579 47 1 0 7.270713 -0.420687 1.215322 48 1 0 5.193843 0.815756 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605626 4.266513 6.290416 0.000000 5 N 5.066106 3.480174 6.087669 2.960156 0.000000 6 N 2.560480 5.323555 8.701114 3.096111 4.795669 7 N 5.960101 4.620116 6.403908 2.831143 1.352985 8 N 7.148110 4.672410 5.975279 4.776762 2.188824 9 N 9.352005 12.795369 15.734846 9.471107 11.019178 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657727 2.930789 6.372650 2.405412 1.448595 13 C 5.008645 2.370848 4.132818 2.418724 2.855215 14 C 3.924685 4.151215 6.406014 2.812123 5.018028 15 C 1.746906 4.154135 7.832252 3.017841 4.304756 16 C 5.227048 1.353844 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239153 9.955441 4.363786 5.636121 19 C 6.532830 2.334024 2.342933 4.863088 4.387375 20 C 7.389343 4.108552 2.353286 4.132157 4.599853 21 C 5.930209 3.536666 5.813602 4.191258 1.341758 22 C 1.716892 5.996601 10.135643 5.113760 5.850005 23 C 7.487792 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610670 11.107177 5.144337 6.580213 25 C 7.092856 5.155323 6.302028 4.038602 2.088036 26 C 4.711249 8.713749 12.414756 6.525730 7.759205 27 C 4.967388 8.004197 11.026745 4.823879 6.579837 28 C 6.084897 9.978943 13.511344 7.437217 8.760313 29 C 6.286412 9.363306 12.242401 5.992587 7.731084 30 C 6.763060 10.272275 13.434859 7.210085 8.749287 31 C 8.194839 11.664062 14.694796 8.436882 9.985339 32 H 2.779297 2.382558 6.067145 3.302696 4.078060 33 H 3.339777 3.899621 7.421166 2.561741 2.075120 34 H 3.325785 2.308597 6.396128 3.350247 2.059509 35 H 4.385402 4.993796 6.960768 2.518774 5.193365 36 H 4.793111 3.972437 5.478824 3.098254 5.152577 37 H 3.834858 4.670276 7.097213 3.840663 5.928395 38 H 5.210812 4.581359 6.362343 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324037 3.867799 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751922 5.411326 42 H 5.804322 3.104405 5.821582 4.844609 2.128883 43 H 2.454333 6.803624 11.093147 6.153124 6.663979 44 H 8.041778 6.158723 6.757014 4.640950 3.128744 45 H 4.446546 8.707414 12.660963 7.039568 8.054180 46 H 4.890842 7.367167 10.095598 3.866963 5.864811 47 H 6.788564 10.847591 14.509559 8.485261 9.696772 48 H 7.106885 9.825591 12.351829 6.130614 7.992943 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609352 10.661724 12.728455 0.000000 10 C 3.196928 2.982342 4.422282 10.314611 0.000000 11 C 2.488813 4.473506 5.861850 10.037637 1.558840 12 C 3.531723 2.428256 3.602863 10.315862 1.548867 13 C 4.647678 3.362948 4.198845 11.763891 1.535951 14 C 3.030249 5.405439 6.924487 10.114489 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193473 4.365706 12.868790 2.575219 17 C 5.470965 3.662066 4.526265 12.153629 2.547002 18 C 1.378657 6.015532 7.783872 6.865633 4.403988 19 C 6.838584 5.090713 4.838896 14.168412 3.864707 20 C 6.810388 4.650271 4.984056 13.510871 3.841248 21 C 6.032734 2.199831 1.321740 12.260751 3.532133 22 C 2.313047 6.492855 7.965923 7.770600 4.786520 23 C 7.377649 5.257625 5.110433 14.436949 4.329314 24 C 2.455896 6.719575 8.645126 5.390219 5.504287 25 C 6.432630 1.322165 1.354816 11.766012 4.084401 26 C 3.735007 7.950714 9.791266 4.831918 6.808007 27 C 2.834482 6.439229 8.540987 4.834573 5.528386 28 C 4.871456 8.791618 10.712860 3.509025 7.897647 29 C 4.217422 7.446976 9.579261 3.511681 6.820494 30 C 5.066254 8.568586 10.617687 2.595390 7.904921 31 C 6.467857 9.696408 11.761351 1.159592 9.225352 32 H 3.327041 4.964206 5.975472 10.936029 2.141887 33 H 2.939763 2.716227 4.201009 9.323351 2.162234 34 H 3.962227 3.304016 3.918041 10.953542 2.197181 35 H 2.797711 5.326785 7.104456 9.325290 2.824358 36 H 4.063488 5.509549 6.830673 11.073341 2.769543 37 H 3.273776 6.411328 7.882644 10.187622 3.500153 38 H 3.758190 2.000488 4.091743 9.617072 1.934365 39 H 5.238239 3.568283 4.854991 11.447922 2.707789 40 H 7.574958 5.907524 5.355622 15.011358 4.726909 41 H 7.550668 5.241575 5.596619 13.919699 4.710246 42 H 6.354503 3.227528 2.150735 12.856377 3.920773 43 H 3.355149 7.339160 8.710669 7.736963 5.802738 44 H 7.158014 2.101002 2.148895 11.966966 4.924219 45 H 4.091407 8.409907 10.102297 5.634197 7.118834 46 H 2.460312 5.628506 7.797437 5.654457 4.721710 47 H 5.835832 9.771892 11.632942 3.488634 8.887492 48 H 4.849657 7.531535 9.719645 3.493039 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490288 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389534 5.883454 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828531 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452178 6.031659 5.404312 22 C 3.915530 4.533654 6.174230 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495321 7.011514 5.345920 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168724 26 C 6.158894 6.674310 8.317527 6.586551 4.723120 27 C 5.213674 5.677213 6.993854 5.423885 4.118816 28 C 7.350133 7.783922 9.412278 7.668360 5.971498 29 C 6.574612 6.944630 8.260498 6.690993 5.503747 30 C 7.530688 7.903272 9.389226 7.715751 6.299608 31 C 8.911127 9.225604 10.690015 9.029045 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053051 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737024 3.885829 2.128282 3.605530 4.927423 40 H 5.167451 5.066105 3.424095 5.669143 6.472904 41 H 5.614123 5.714871 3.422368 5.378883 7.016230 42 H 4.981462 2.865658 3.744819 6.269337 5.554749 43 H 4.951057 5.404353 7.173267 5.815711 3.496371 44 H 6.468623 4.455866 4.879413 7.253569 7.021091 45 H 6.341200 6.895815 8.601046 6.865356 4.848989 46 H 4.563310 5.029622 6.129372 4.699302 3.712498 47 H 8.288473 8.711159 10.405282 8.628037 6.867636 48 H 7.039486 7.344184 8.494948 7.041074 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159612 6.817218 4.214684 4.792352 22 C 6.646168 7.273232 1.367401 8.000515 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761990 1.475671 9.244407 9.134917 25 C 4.665165 4.190959 7.298579 5.279306 4.852622 26 C 9.114738 9.126649 2.510810 10.480571 10.494041 27 C 8.058032 7.516596 2.481969 9.365528 8.895330 28 C 10.301112 10.112688 3.780917 11.659912 11.493282 29 C 9.374980 8.680462 3.761655 10.664446 10.047840 30 C 10.420037 9.915777 4.270280 11.745833 11.293781 31 C 11.766772 11.134311 5.706052 13.077637 12.501995 32 H 2.754564 3.834604 4.311215 3.979141 4.803564 33 H 4.136552 4.474145 3.595219 5.461187 5.726722 34 H 2.925502 4.168560 4.665043 4.208029 5.167779 35 H 4.584848 3.832165 4.099935 5.608359 4.993950 36 H 3.407928 2.989432 5.353593 4.192827 3.844904 37 H 4.580512 4.618209 4.323660 5.546478 5.574691 38 H 4.000048 2.889828 4.899359 5.051131 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387763 4.640391 7.064548 4.038735 5.153875 43 H 7.562231 8.310134 2.211255 8.906092 9.565533 44 H 5.550389 4.731349 8.028787 6.047010 5.284421 45 H 9.255538 9.529866 2.741096 10.621647 10.869815 46 H 7.277469 6.543043 2.667870 8.542946 7.913559 47 H 11.242532 11.149000 4.656681 12.608930 12.527318 48 H 9.698954 8.749933 4.629152 10.934661 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793843 8.835348 0.000000 24 C 7.815539 2.539695 9.776175 0.000000 25 C 2.088440 7.703353 5.338613 7.996109 0.000000 26 C 8.937143 3.036214 11.083958 1.399895 9.193784 27 C 7.882883 3.763270 9.709794 1.399801 7.701646 28 C 9.963286 4.416396 12.180090 2.421224 10.007258 29 C 9.026225 4.946946 10.938710 2.420743 8.650930 30 C 10.005087 5.212045 12.116563 2.794831 9.762574 31 C 11.234766 6.624041 13.387483 4.230629 10.839758 32 H 4.831027 4.224207 4.836037 5.693069 5.969552 33 H 3.243691 3.828589 6.113498 4.583716 3.882215 34 H 2.647356 4.487340 5.156665 5.919517 4.135012 35 H 6.336104 4.873694 5.751243 4.903355 6.507535 36 H 6.022383 5.793517 4.350087 6.404959 6.493071 37 H 6.910322 4.663013 5.961819 5.391757 7.550940 38 H 3.710504 5.645985 5.099921 5.567278 3.194693 39 H 4.616716 7.252120 3.371122 7.379532 4.215822 40 H 4.696472 8.505545 2.160668 9.964102 6.001008 41 H 5.604512 9.412639 2.142998 9.806286 5.337809 42 H 1.080399 6.909020 4.871759 8.183135 3.147900 43 H 7.603209 1.079780 9.804560 2.944166 8.505565 44 H 3.132249 8.544230 5.901771 8.590524 1.080246 45 H 9.154324 2.749590 11.339723 2.161278 9.635730 46 H 7.196536 4.020897 8.792433 2.144873 6.898386 47 H 10.862867 5.081891 13.177286 3.404603 10.968181 48 H 9.294938 5.885240 11.078801 3.404178 8.681379 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140263 8.074899 7.518572 8.387755 33 H 5.724562 4.787491 6.794065 6.022788 6.923406 34 H 6.984846 6.322494 8.189336 7.630363 8.475191 35 H 6.201053 4.735806 7.148493 5.915650 7.027953 36 H 7.666693 6.401576 8.731054 7.638407 8.720944 37 H 6.497536 5.640460 7.608549 6.886927 7.780725 38 H 6.924819 5.149683 7.760979 6.221480 7.457395 39 H 8.772275 6.956581 9.650652 8.027889 9.321812 40 H 11.142449 10.192730 12.370527 11.518847 12.544985 41 H 11.187976 9.439859 12.114736 10.513990 11.810250 42 H 9.236981 8.417057 10.346171 9.618868 10.521091 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791107 8.146075 10.496873 8.975639 10.125501 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236398 3.322795 0.000000 34 H 9.838758 2.599350 1.779409 0.000000 35 H 8.276778 3.058763 4.259736 4.719460 0.000000 36 H 10.007167 2.497068 4.737583 4.538236 1.776550 37 H 9.099187 2.478859 4.892906 4.857137 1.774753 38 H 8.622247 4.034567 2.556317 3.475373 3.465769 39 H 10.471529 4.284518 4.507676 4.623012 3.500545 40 H 13.903438 4.514609 6.141099 4.682131 6.489097 41 H 12.955061 5.776761 6.575483 6.169364 5.545284 42 H 11.799549 4.751287 3.639661 2.544305 6.733426 43 H 6.629437 5.160917 4.660305 5.261529 5.932038 44 H 11.106880 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835913 5.985274 7.040353 6.638589 46 H 4.601286 5.572676 4.241962 5.787958 3.924620 47 H 2.673354 8.952495 7.710948 9.048776 8.151717 48 H 2.675252 8.048001 6.473104 8.134731 6.157068 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112136 4.660651 2.414700 0.000000 40 H 5.009886 6.209470 6.026409 4.947787 0.000000 41 H 4.499227 6.267753 4.753827 2.497872 4.296042 42 H 6.248799 7.041067 4.525601 5.267603 4.288031 43 H 6.833542 5.631235 6.633597 8.310235 9.343369 44 H 7.179932 8.307801 3.719952 4.594416 6.798937 45 H 7.953368 6.666518 7.480552 9.285829 11.195888 46 H 5.599765 5.074401 4.191347 5.927640 9.422296 47 H 9.703189 8.499238 8.807778 10.712408 13.282497 48 H 7.902957 7.329386 6.275534 7.992188 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055946 0.000000 43 H 10.455581 7.578046 0.000000 44 H 5.572010 4.163240 9.349222 0.000000 45 H 11.632930 9.331828 2.300116 10.314475 0.000000 46 H 8.414611 7.799119 4.763047 7.313968 4.292612 47 H 13.168794 11.199502 4.723377 11.467354 2.457635 48 H 10.448741 9.981452 6.318033 8.882912 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522752005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101009818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3478 802. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2255 83. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000133 -0.000001710 -0.000001176 2 9 0.000000066 -0.000001204 -0.000000465 3 9 -0.000000098 0.000000880 -0.000000295 4 8 -0.000000102 0.000000875 0.000000249 5 7 0.000000007 -0.000000371 0.000001362 6 7 -0.000000016 -0.000000222 -0.000000754 7 7 -0.000000051 0.000000229 0.000002252 8 7 -0.000000246 -0.000000342 0.000002601 9 7 -0.000000129 0.000001091 0.000000420 10 6 -0.000000037 0.000000082 0.000000028 11 6 0.000000044 -0.000000192 -0.000000915 12 6 0.000000016 -0.000000574 0.000000703 13 6 -0.000000086 0.000000264 -0.000000131 14 6 -0.000000037 0.000000575 -0.000001596 15 6 -0.000000084 -0.000000639 -0.000000854 16 6 0.000000117 -0.000000330 -0.000000362 17 6 -0.000000012 0.000001145 0.000000124 18 6 0.000000193 -0.000000729 -0.000000584 19 6 0.000000038 -0.000000186 -0.000000307 20 6 -0.000000031 0.000001382 -0.000000060 21 6 0.000000283 -0.000001139 0.000001901 22 6 0.000000067 -0.000001585 -0.000000939 23 6 -0.000000056 0.000000694 -0.000000215 24 6 -0.000000009 -0.000000340 -0.000000512 25 6 0.000000163 0.000000174 0.000002436 26 6 -0.000000002 -0.000000856 -0.000000625 27 6 -0.000000022 0.000000536 -0.000000071 28 6 0.000000049 -0.000000561 -0.000000251 29 6 -0.000000267 0.000000953 0.000000041 30 6 -0.000000160 0.000000372 0.000000044 31 6 0.000000306 0.000000927 0.000000038 32 1 0.000000067 -0.000000696 -0.000001238 33 1 -0.000000008 -0.000000758 0.000000792 34 1 0.000000106 -0.000001308 0.000000375 35 1 -0.000000059 0.000001096 -0.000001386 36 1 -0.000000036 0.000000867 -0.000001668 37 1 -0.000000011 0.000000359 -0.000002274 38 1 -0.000000029 0.000000872 0.000000876 39 1 -0.000000128 0.000001664 0.000000184 40 1 0.000000033 -0.000000702 -0.000000507 41 1 -0.000000139 0.000002044 0.000000062 42 1 0.000000052 -0.000001499 0.000001609 43 1 0.000000129 -0.000002147 -0.000000937 44 1 -0.000000090 0.000000812 0.000003090 45 1 0.000000112 -0.000001513 -0.000000946 46 1 -0.000000050 0.000000945 0.000000016 47 1 0.000000096 -0.000000861 -0.000000535 48 1 -0.000000081 0.000001627 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000867 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 0.000000094 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= 9.09D-12 DEPred=-2.59D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.73246490D-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: 0.39130 0.60870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 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-3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.154433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717578 2.594872 2 9 0 -3.548886 -0.960045 1.777149 3 9 0 -6.994214 -0.946786 -1.385132 4 8 0 -0.814730 0.224328 -1.276502 5 7 0 -2.100904 2.015153 0.698649 6 7 0 1.550645 -1.061461 0.252434 7 7 0 -1.835325 2.723430 -0.423127 8 7 0 -3.641126 3.568932 0.632041 9 7 0 8.615214 1.016003 -1.665444 10 6 0 -1.510279 -0.227864 -0.142806 11 6 0 -0.881165 -1.590427 0.278644 12 6 0 -1.349933 0.812084 0.993763 13 6 0 -2.997592 -0.431979 -0.467431 14 6 0 -0.814171 -2.562919 -0.903280 15 6 0 0.483998 -1.421560 0.894146 16 6 0 -3.942758 -0.784147 0.493865 17 6 0 -3.470350 -0.264290 -1.768848 18 6 0 2.651112 -0.991318 1.079928 19 6 0 -5.287146 -0.962663 0.219550 20 6 0 -4.810677 -0.434014 -2.097303 21 6 0 -3.184577 2.525712 1.303049 22 6 0 2.406358 -1.310027 2.386949 23 6 0 -5.698074 -0.780121 -1.091668 24 6 0 3.944757 -0.575510 0.504435 25 6 0 -2.785581 3.642713 -0.415874 26 6 0 5.143242 -0.716570 1.213972 27 6 0 3.977274 -0.024041 -0.781749 28 6 0 6.345944 -0.307069 0.661175 29 6 0 5.175260 0.386870 -1.344803 30 6 0 6.365643 0.248585 -0.623066 31 6 0 7.609873 0.672950 -1.200409 32 1 0 -1.538167 -2.008870 1.046700 33 1 0 -0.293306 1.071695 1.084134 34 1 0 -1.708878 0.423959 1.946044 35 1 0 -0.148191 -2.172055 -1.673110 36 1 0 -1.807148 -2.710106 -1.334742 37 1 0 -0.434973 -3.531405 -0.568723 38 1 0 -0.996054 1.174844 -1.371526 39 1 0 -2.754126 -0.000367 -2.537218 40 1 0 -5.985245 -1.232237 1.001562 41 1 0 -5.166313 -0.301491 -3.111714 42 1 0 -3.592567 2.113099 2.214397 43 1 0 3.089865 -1.315468 3.222840 44 1 0 -2.856087 4.391345 -1.191444 45 1 0 5.145779 -1.161774 2.202952 46 1 0 3.049071 0.078208 -1.331561 47 1 0 7.270721 -0.420734 1.215301 48 1 0 5.193838 0.815797 -2.340296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605624 4.266513 6.290416 0.000000 5 N 5.066107 3.480175 6.087669 2.960156 0.000000 6 N 2.560480 5.323557 8.701114 3.096110 4.795672 7 N 5.960100 4.620118 6.403911 2.831143 1.352985 8 N 7.148111 4.672410 5.975274 4.776759 2.188824 9 N 9.352004 12.795372 15.734846 9.471108 11.019185 10 C 3.850973 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829410 12 C 3.657727 2.930789 6.372650 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418724 2.855215 14 C 3.924685 4.151213 6.406012 2.812124 5.018028 15 C 1.746906 4.154136 7.832252 3.017839 4.304757 16 C 5.227050 1.353844 3.587265 3.733066 3.357148 17 C 6.243279 3.614462 3.609800 2.744716 3.627642 18 C 2.535911 6.239156 9.955442 4.363785 5.636124 19 C 6.532833 2.334024 2.342933 4.863088 4.387376 20 C 7.389345 4.108552 2.353286 4.132157 4.599852 21 C 5.930212 3.536665 5.813596 4.191256 1.341758 22 C 1.716892 5.996605 10.135645 5.113759 5.850008 23 C 7.487794 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610674 11.107177 5.144336 6.580218 25 C 7.092856 5.155324 6.302028 4.038600 2.088036 26 C 4.711249 8.713756 12.414756 6.525732 7.759222 27 C 4.967387 8.004196 11.026744 4.823875 6.579828 28 C 6.084897 9.978950 13.511344 7.437219 8.760329 29 C 6.286410 9.363306 12.242400 5.992584 7.731078 30 C 6.763059 10.272279 13.434859 7.210085 8.749293 31 C 8.194839 11.664066 14.694796 8.436883 9.985346 32 H 2.779297 2.382557 6.067147 3.302696 4.078060 33 H 3.339775 3.899621 7.421166 2.561741 2.075120 34 H 3.325788 2.308597 6.396128 3.350247 2.059509 35 H 4.385403 4.993795 6.960765 2.518774 5.193365 36 H 4.793111 3.972434 5.478822 3.098256 5.152577 37 H 3.834858 4.670274 7.097212 3.840663 5.928395 38 H 5.210810 4.581359 6.362344 0.972311 2.492476 39 H 6.448017 4.490700 4.494592 2.324037 3.867798 40 H 6.939640 2.571278 2.606877 5.834843 5.072022 41 H 8.342153 5.191410 2.595902 4.751922 5.411325 42 H 5.804326 3.104402 5.821573 4.844607 2.128884 43 H 2.454333 6.803628 11.093150 6.153122 6.663982 44 H 8.041777 6.158725 6.757015 4.640949 3.128744 45 H 4.446546 8.707422 12.660964 7.039570 8.054205 46 H 4.890841 7.367162 10.095596 3.866955 5.864789 47 H 6.788565 10.847600 14.509560 8.485264 9.696795 48 H 7.106884 9.825589 12.351828 6.130610 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609353 10.661727 12.728463 0.000000 10 C 3.196929 2.982343 4.422280 10.314613 0.000000 11 C 2.488813 4.473507 5.861848 10.037637 1.558840 12 C 3.531727 2.428256 3.602863 10.315868 1.548867 13 C 4.647679 3.362950 4.198841 11.763893 1.535951 14 C 3.030248 5.405440 6.924484 10.114489 2.552522 15 C 1.295839 4.929037 6.479997 8.866221 2.545058 16 C 5.505694 4.193476 4.365704 12.868793 2.575219 17 C 5.470964 3.662068 4.526259 12.153629 2.547002 18 C 1.378657 6.015533 7.783877 6.865633 4.403989 19 C 6.838584 5.090715 4.838893 14.168414 3.864707 20 C 6.810387 4.650273 4.984049 13.510871 3.841248 21 C 6.032738 2.199831 1.321740 12.260760 3.532131 22 C 2.313047 6.492856 7.965928 7.770599 4.786521 23 C 7.377648 5.257628 5.110428 14.436950 4.329314 24 C 2.455896 6.719577 8.645132 5.390219 5.504289 25 C 6.432631 1.322165 1.354816 11.766017 4.084400 26 C 3.735005 7.950728 9.791287 4.831918 6.808011 27 C 2.834485 6.439217 8.540977 4.834573 5.528384 28 C 4.871454 8.791632 10.712881 3.509026 7.897651 29 C 4.217424 7.446966 9.579254 3.511681 6.820493 30 C 5.066254 8.568589 10.617695 2.595391 7.904923 31 C 6.467857 9.696412 11.761360 1.159592 9.225354 32 H 3.327041 4.964207 5.975471 10.936029 2.141888 33 H 2.939768 2.716226 4.201010 9.323358 2.162234 34 H 3.962231 3.304016 3.918041 10.953549 2.197181 35 H 2.797710 5.326786 7.104453 9.325290 2.824357 36 H 4.063488 5.509550 6.830668 11.073341 2.769543 37 H 3.273775 6.411329 7.882641 10.187620 3.500153 38 H 3.758189 2.000488 4.091741 9.617074 1.934365 39 H 5.238237 3.568284 4.854984 11.447921 2.707789 40 H 7.574959 5.907527 5.355620 15.011360 4.726909 41 H 7.550667 5.241577 5.596612 13.919698 4.710246 42 H 6.354507 3.227528 2.150735 12.856388 3.920770 43 H 3.355149 7.339159 8.710674 7.736960 5.802738 44 H 7.158014 2.101002 2.148895 11.966970 4.924219 45 H 4.091402 8.409929 10.102329 5.634197 7.118840 46 H 2.460318 5.628479 7.797412 5.654458 4.721704 47 H 5.835830 9.771913 11.632972 3.488634 8.887497 48 H 4.849660 7.531516 9.719626 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860583 4.490288 17 C 3.557350 3.645102 1.394742 3.617760 4.905882 18 C 3.671235 4.389538 5.883455 4.290831 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828531 20 C 4.735344 4.804602 2.437983 4.682946 6.160974 21 C 4.826770 2.529446 3.452174 6.031656 5.404313 22 C 3.915531 4.533657 6.174232 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202535 6.524793 24 C 4.936654 5.495326 7.011515 5.345919 3.583926 25 C 5.612033 3.472841 4.080530 6.529463 6.168724 26 C 6.158891 6.674324 8.317529 6.586542 4.723119 27 C 5.213677 5.677208 6.993853 5.423893 4.118817 28 C 7.350132 7.783935 9.412281 7.668352 5.971497 29 C 6.574615 6.944627 8.260497 6.691000 5.503748 30 C 7.530689 7.903277 9.389227 7.715751 6.299608 31 C 8.911127 9.225610 10.690016 9.029045 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742824 1.089183 2.866754 4.223812 3.053053 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246976 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771367 3.750351 39 H 3.737025 3.885828 2.128282 3.605530 4.927423 40 H 5.167451 5.066105 3.424095 5.669140 6.472905 41 H 5.614123 5.714870 3.422368 5.378882 7.016230 42 H 4.981461 2.865658 3.744813 6.269333 5.554751 43 H 4.951057 5.404356 7.173269 5.815711 3.496371 44 H 6.468622 4.455866 4.879414 7.253568 7.021091 45 H 6.341195 6.895834 8.601049 6.865340 4.848986 46 H 4.563316 5.029607 6.129368 4.699320 3.712501 47 H 8.288471 8.711176 10.405286 8.628025 6.867634 48 H 7.039490 7.344175 8.494946 7.041087 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790905 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490671 4.159607 6.817224 4.214680 4.792346 22 C 6.646171 7.273232 1.367401 8.000518 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890281 7.761989 1.475671 9.244408 9.134916 25 C 4.665166 4.190957 7.298582 5.279307 4.852621 26 C 9.114742 9.126650 2.510810 10.480574 10.494041 27 C 8.058031 7.516594 2.481969 9.365527 8.895328 28 C 10.301116 10.112688 3.780917 11.659915 11.493281 29 C 9.374979 8.680460 3.761655 10.664445 10.047838 30 C 10.420039 9.915776 4.270280 11.745835 11.293780 31 C 11.766774 11.134311 5.706052 13.077638 12.501994 32 H 2.754565 3.834605 4.311215 3.979142 4.803566 33 H 4.136552 4.474144 3.595224 5.461187 5.726722 34 H 2.925502 4.168560 4.665049 4.208028 5.167778 35 H 4.584846 3.832163 4.099934 5.608356 4.993947 36 H 3.407925 2.989432 5.353592 4.192824 3.844903 37 H 4.580510 4.618209 4.323657 5.546476 5.574690 38 H 4.000049 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387757 4.640383 7.064556 4.038728 5.153866 43 H 7.562234 8.310134 2.211255 8.906095 9.565534 44 H 5.550391 4.731348 8.028788 6.047012 5.284420 45 H 9.255543 9.529866 2.741095 10.621651 10.869814 46 H 7.277465 6.543040 2.667870 8.542943 7.913556 47 H 11.242537 11.149001 4.656681 12.608935 12.527318 48 H 9.698952 8.749931 4.629152 10.934659 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793837 8.835349 0.000000 24 C 7.815546 2.539695 9.776175 0.000000 25 C 2.088440 7.703355 5.338612 7.996113 0.000000 26 C 8.937164 3.036215 11.083959 1.399895 9.193801 27 C 7.882876 3.763268 9.709793 1.399801 7.701633 28 C 9.963307 4.416397 12.180091 2.421224 10.007275 29 C 9.026219 4.946944 10.938709 2.420743 8.650920 30 C 10.005095 5.212044 12.116563 2.794831 9.762579 31 C 11.234775 6.624040 13.387483 4.230629 10.839763 32 H 4.831026 4.224207 4.836038 5.693069 5.969552 33 H 3.243692 3.828592 6.113498 4.583722 3.882215 34 H 2.647356 4.487346 5.156664 5.919524 4.135012 35 H 6.336101 4.873694 5.751240 4.903354 6.507534 36 H 6.022378 5.793517 4.350084 6.404958 6.493070 37 H 6.910319 4.663012 5.961817 5.391754 7.550939 38 H 3.710502 5.645983 5.099922 5.567278 3.194691 39 H 4.616710 7.252119 3.371122 7.379531 4.215819 40 H 4.696469 8.505548 2.160668 9.964104 6.001009 41 H 5.604506 9.412640 2.142998 9.806284 5.337807 42 H 1.080399 6.909028 4.871750 8.183144 3.147900 43 H 7.603215 1.079780 9.804562 2.944164 8.505566 44 H 3.132249 8.544230 5.901772 8.590526 1.080246 45 H 9.154355 2.749593 11.339724 2.161278 9.635757 46 H 7.196514 4.020894 8.792430 2.144873 6.898358 47 H 10.862895 5.081892 13.177288 3.404603 10.968205 48 H 9.294923 5.885237 11.078799 3.404178 8.681358 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807294 6.140266 8.074897 7.518574 8.387755 33 H 5.724579 4.787485 6.794080 6.022784 6.923413 34 H 6.984861 6.322490 8.189350 7.630361 8.475198 35 H 6.201043 4.735816 7.148485 5.915658 7.027953 36 H 7.666684 6.401585 8.731047 7.638415 8.720943 37 H 6.497521 5.640470 7.608536 6.886936 7.780723 38 H 6.924825 5.149676 7.760984 6.221474 7.457395 39 H 8.772274 6.956578 9.650651 8.027887 9.321811 40 H 11.142453 10.192729 12.370531 11.518846 12.544987 41 H 11.187974 9.439857 12.114734 10.513988 11.810249 42 H 9.237004 8.417052 10.346194 9.618865 10.521101 43 H 2.934380 4.300233 4.263924 5.301904 5.288475 44 H 9.791123 8.146061 10.496889 8.975627 10.125504 45 H 1.084572 3.401217 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236405 3.322794 0.000000 34 H 9.838765 2.599349 1.779409 0.000000 35 H 8.276778 3.058763 4.259738 4.719460 0.000000 36 H 10.007167 2.497068 4.737584 4.538235 1.776550 37 H 9.099185 2.478859 4.892906 4.857138 1.774753 38 H 8.622248 4.034567 2.556317 3.475372 3.465770 39 H 10.471528 4.284519 4.507676 4.623011 3.500544 40 H 13.903441 4.514610 6.141099 4.682131 6.489094 41 H 12.955059 5.776763 6.575483 6.169363 5.545281 42 H 11.799559 4.751284 3.639663 2.544306 6.733423 43 H 6.629435 5.160918 4.660306 5.261535 5.932038 44 H 11.106884 6.907167 4.771392 5.186528 7.116384 45 H 4.584849 6.835907 5.985297 7.040375 6.638572 46 H 4.601286 5.572680 4.241943 5.787946 3.924643 47 H 2.673355 8.952492 7.710969 9.048795 8.151705 48 H 2.675252 8.048005 6.473094 8.134724 6.157083 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112137 4.660651 2.414700 0.000000 40 H 5.009881 6.209468 6.026409 4.947787 0.000000 41 H 4.499227 6.267753 4.753827 2.497872 4.296042 42 H 6.248793 7.041064 4.525599 5.267596 4.288024 43 H 6.833542 5.631235 6.633595 8.310234 9.343373 44 H 7.179931 8.307800 3.719950 4.594414 6.798940 45 H 7.953352 6.666493 7.480561 9.285827 11.195893 46 H 5.599782 5.074424 4.191330 5.927637 9.422292 47 H 9.703177 8.499220 8.807787 10.712407 13.282502 48 H 7.902970 7.329403 6.275524 7.992186 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055937 0.000000 43 H 10.455582 7.578055 0.000000 44 H 5.572009 4.163240 9.349222 0.000000 45 H 11.632928 9.331861 2.300125 10.314501 0.000000 46 H 8.414609 7.799100 4.763041 7.313937 4.292612 47 H 13.168792 11.199532 4.723380 11.467378 2.457635 48 H 10.448739 9.981440 6.318027 8.882888 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522278349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100536059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2365 2123. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1277 574. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000138 -0.000001807 -0.000001023 2 9 0.000000099 -0.000001220 -0.000000397 3 9 0.000000008 0.000000895 -0.000000273 4 8 -0.000000102 0.000000841 0.000000252 5 7 0.000000022 -0.000000565 0.000001447 6 7 -0.000000031 -0.000000184 -0.000000722 7 7 0.000000032 0.000000301 0.000001892 8 7 0.000000066 -0.000000426 0.000002659 9 7 -0.000000051 0.000001134 0.000000394 10 6 0.000000075 0.000000091 -0.000000117 11 6 -0.000000003 -0.000000205 -0.000000941 12 6 0.000000055 -0.000000728 0.000000670 13 6 0.000000033 0.000000303 -0.000000008 14 6 -0.000000021 0.000000581 -0.000001605 15 6 0.000000140 -0.000000534 -0.000000969 16 6 -0.000000031 -0.000000347 -0.000000314 17 6 -0.000000133 0.000001147 -0.000000063 18 6 0.000000007 -0.000000717 -0.000000694 19 6 -0.000000003 -0.000000175 -0.000000389 20 6 -0.000000064 0.000001371 -0.000000013 21 6 -0.000000067 -0.000000743 0.000001889 22 6 0.000000061 -0.000001616 -0.000000917 23 6 -0.000000100 0.000000690 -0.000000208 24 6 0.000000051 -0.000000356 -0.000000458 25 6 -0.000000076 0.000000179 0.000002629 26 6 0.000000056 -0.000000783 -0.000000606 27 6 -0.000000029 0.000000485 -0.000000153 28 6 0.000000036 -0.000000413 -0.000000421 29 6 -0.000000001 0.000000893 0.000000101 30 6 -0.000000015 0.000000422 -0.000000008 31 6 -0.000000123 0.000000765 0.000000222 32 1 0.000000018 -0.000000705 -0.000001201 33 1 0.000000063 -0.000000732 0.000000793 34 1 0.000000070 -0.000001332 0.000000441 35 1 -0.000000063 0.000001104 -0.000001372 36 1 -0.000000052 0.000000866 -0.000001670 37 1 -0.000000013 0.000000365 -0.000002264 38 1 -0.000000050 0.000000885 0.000000909 39 1 -0.000000093 0.000001670 0.000000174 40 1 0.000000052 -0.000000696 -0.000000514 41 1 -0.000000118 0.000002046 0.000000081 42 1 0.000000110 -0.000001519 0.000001607 43 1 0.000000127 -0.000002164 -0.000000931 44 1 -0.000000053 0.000000750 0.000003123 45 1 0.000000093 -0.000001441 -0.000000918 46 1 -0.000000058 0.000000871 -0.000000004 47 1 0.000000037 -0.000000790 -0.000000510 48 1 -0.000000101 0.000001542 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000000861 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 0.000000033 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= -3.87D-11 DEPred=-3.15D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.26962593D-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: 0.71869 0.28131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 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-0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 -0.00000 0.00000 -0.00000 -3.12285 D87 3.13061 -0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93287 -0.00000 -0.00001 0.00000 -0.00001 -2.93287 D90 0.21056 -0.00000 -0.00001 0.00000 -0.00001 0.21055 D91 0.22431 -0.00000 -0.00001 0.00000 -0.00001 0.22430 D92 -2.91545 -0.00000 -0.00001 0.00000 -0.00001 -2.91546 D93 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13473 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D113 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.298835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717584 2.594870 2 9 0 -3.548885 -0.960044 1.777149 3 9 0 -6.994215 -0.946784 -1.385130 4 8 0 -0.814730 0.224327 -1.276504 5 7 0 -2.100902 2.015153 0.698649 6 7 0 1.550644 -1.061461 0.252433 7 7 0 -1.835324 2.723429 -0.423128 8 7 0 -3.641123 3.568933 0.632043 9 7 0 8.615213 1.016007 -1.665441 10 6 0 -1.510279 -0.227864 -0.142807 11 6 0 -0.881165 -1.590428 0.278642 12 6 0 -1.349931 0.812083 0.993762 13 6 0 -2.997593 -0.431979 -0.467432 14 6 0 -0.814172 -2.562919 -0.903282 15 6 0 0.483998 -1.421562 0.894144 16 6 0 -3.942757 -0.784145 0.493866 17 6 0 -3.470351 -0.264290 -1.768848 18 6 0 2.651111 -0.991319 1.079927 19 6 0 -5.287146 -0.962661 0.219552 20 6 0 -4.810679 -0.434014 -2.097302 21 6 0 -3.184573 2.525713 1.303050 22 6 0 2.406357 -1.310031 2.386948 23 6 0 -5.698075 -0.780120 -1.091666 24 6 0 3.944756 -0.575510 0.504435 25 6 0 -2.785579 3.642713 -0.415874 26 6 0 5.143241 -0.716564 1.213974 27 6 0 3.977274 -0.024046 -0.781750 28 6 0 6.345942 -0.307062 0.661178 29 6 0 5.175260 0.386866 -1.344805 30 6 0 6.365642 0.248587 -0.623064 31 6 0 7.609872 0.672953 -1.200407 32 1 0 -1.538168 -2.008870 1.046697 33 1 0 -0.293304 1.071694 1.084131 34 1 0 -1.708875 0.423958 1.946043 35 1 0 -0.148191 -2.172055 -1.673112 36 1 0 -1.807149 -2.710106 -1.334745 37 1 0 -0.434974 -3.531405 -0.568725 38 1 0 -0.996055 1.174843 -1.371527 39 1 0 -2.754128 -0.000368 -2.537219 40 1 0 -5.985245 -1.232234 1.001564 41 1 0 -5.166315 -0.301490 -3.111712 42 1 0 -3.592562 2.113100 2.214400 43 1 0 3.089864 -1.315474 3.222839 44 1 0 -2.856087 4.391344 -1.191444 45 1 0 5.145777 -1.161764 2.202957 46 1 0 3.049071 0.078198 -1.331564 47 1 0 7.270718 -0.420722 1.215307 48 1 0 5.193838 0.815790 -2.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605626 4.266513 6.290416 0.000000 5 N 5.066108 3.480174 6.087669 2.960156 0.000000 6 N 2.560480 5.323556 8.701114 3.096111 4.795670 7 N 5.960102 4.620117 6.403910 2.831143 1.352985 8 N 7.148113 4.672409 5.975275 4.776760 2.188824 9 N 9.352004 12.795370 15.734846 9.471107 11.019180 10 C 3.850975 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657729 2.930789 6.372650 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418724 2.855215 14 C 3.924684 4.151214 6.406013 2.812124 5.018028 15 C 1.746906 4.154135 7.832252 3.017840 4.304757 16 C 5.227049 1.353844 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627642 18 C 2.535912 6.239155 9.955441 4.363786 5.636123 19 C 6.532832 2.334024 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353286 4.132157 4.599853 21 C 5.930212 3.536664 5.813598 4.191257 1.341758 22 C 1.716892 5.996603 10.135644 5.113760 5.850008 23 C 7.487793 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610672 11.107177 5.144337 6.580215 25 C 7.092858 5.155323 6.302027 4.038600 2.088036 26 C 4.711249 8.713753 12.414756 6.525732 7.759216 27 C 4.967387 8.004195 11.026744 4.823876 6.579828 28 C 6.084897 9.978947 13.511344 7.437219 8.760323 29 C 6.286411 9.363304 12.242400 5.992584 7.731077 30 C 6.763059 10.272276 13.434859 7.210085 8.749289 31 C 8.194839 11.664063 14.694796 8.436882 9.985341 32 H 2.779297 2.382557 6.067146 3.302696 4.078060 33 H 3.339778 3.899621 7.421167 2.561741 2.075120 34 H 3.325788 2.308597 6.396128 3.350247 2.059509 35 H 4.385402 4.993795 6.960766 2.518774 5.193365 36 H 4.793110 3.972436 5.478823 3.098255 5.152577 37 H 3.834856 4.670275 7.097212 3.840663 5.928394 38 H 5.210812 4.581359 6.362343 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324037 3.867798 40 H 6.939639 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751922 5.411325 42 H 5.804326 3.104402 5.821576 4.844608 2.128884 43 H 2.454333 6.803626 11.093149 6.153124 6.663982 44 H 8.041779 6.158723 6.757014 4.640949 3.128744 45 H 4.446546 8.707419 12.660963 7.039570 8.054198 46 H 4.890841 7.367162 10.095596 3.866956 5.864792 47 H 6.788565 10.847596 14.509560 8.485263 9.696788 48 H 7.106884 9.825588 12.351828 6.130611 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609353 10.661724 12.728458 0.000000 10 C 3.196928 2.982342 4.422280 10.314612 0.000000 11 C 2.488813 4.473506 5.861848 10.037637 1.558840 12 C 3.531724 2.428256 3.602863 10.315864 1.548867 13 C 4.647678 3.362949 4.198842 11.763892 1.535951 14 C 3.030249 5.405440 6.924485 10.114490 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505693 4.193474 4.365703 12.868791 2.575219 17 C 5.470964 3.662067 4.526261 12.153629 2.547002 18 C 1.378657 6.015533 7.783875 6.865633 4.403988 19 C 6.838584 5.090714 4.838893 14.168413 3.864707 20 C 6.810387 4.650273 4.984051 13.510871 3.841248 21 C 6.032736 2.199831 1.321740 12.260755 3.532131 22 C 2.313047 6.492857 7.965927 7.770599 4.786521 23 C 7.377648 5.257627 5.110429 14.436950 4.329314 24 C 2.455896 6.719576 8.645129 5.390219 5.504288 25 C 6.432630 1.322165 1.354816 11.766014 4.084400 26 C 3.735005 7.950724 9.791280 4.831918 6.808010 27 C 2.834484 6.439218 8.540977 4.834573 5.528384 28 C 4.871455 8.791628 10.712874 3.509025 7.897650 29 C 4.217423 7.446966 9.579253 3.511681 6.820492 30 C 5.066254 8.568586 10.617690 2.595391 7.904922 31 C 6.467857 9.696409 11.761355 1.159592 9.225353 32 H 3.327041 4.964206 5.975471 10.936029 2.141887 33 H 2.939765 2.716226 4.201009 9.323354 2.162234 34 H 3.962228 3.304016 3.918041 10.953545 2.197181 35 H 2.797711 5.326785 7.104454 9.325291 2.824357 36 H 4.063488 5.509550 6.830670 11.073342 2.769543 37 H 3.273775 6.411328 7.882642 10.187622 3.500153 38 H 3.758189 2.000488 4.091741 9.617073 1.934365 39 H 5.238238 3.568284 4.854986 11.447922 2.707789 40 H 7.574958 5.907526 5.355619 15.011358 4.726909 41 H 7.550667 5.241576 5.596615 13.919699 4.710246 42 H 6.354504 3.227528 2.150735 12.856382 3.920771 43 H 3.355149 7.339161 8.710673 7.736961 5.802739 44 H 7.158013 2.101002 2.148895 11.966967 4.924219 45 H 4.091404 8.409924 10.102320 5.634197 7.118838 46 H 2.460316 5.628483 7.797415 5.654458 4.721704 47 H 5.835831 9.771907 11.632963 3.488634 8.887496 48 H 4.849659 7.531517 9.719627 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490288 17 C 3.557350 3.645102 1.394742 3.617760 4.905882 18 C 3.671235 4.389536 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881505 5.828531 20 C 4.735344 4.804602 2.437983 4.682947 6.160974 21 C 4.826771 2.529446 3.452175 6.031657 5.404312 22 C 3.915530 4.533656 6.174231 4.771494 2.436466 23 C 5.073161 5.078432 2.793470 5.202536 6.524792 24 C 4.936654 5.495323 7.011514 5.345920 3.583926 25 C 5.612032 3.472841 4.080529 6.529463 6.168724 26 C 6.158892 6.674319 8.317528 6.586544 4.723119 27 C 5.213676 5.677207 6.993852 5.423892 4.118817 28 C 7.350132 7.783930 9.412280 7.668354 5.971497 29 C 6.574614 6.944625 8.260497 6.690999 5.503748 30 C 7.530688 7.903274 9.389226 7.715751 6.299608 31 C 8.911127 9.225606 10.690016 9.029046 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742823 1.089183 2.866754 4.223812 3.053052 35 H 2.164460 4.178693 3.549735 1.090386 2.748401 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771367 3.750352 39 H 3.737024 3.885829 2.128282 3.605530 4.927423 40 H 5.167451 5.066105 3.424095 5.669141 6.472904 41 H 5.614123 5.714871 3.422368 5.378882 7.016230 42 H 4.981461 2.865658 3.744814 6.269334 5.554750 43 H 4.951057 5.404356 7.173269 5.815710 3.496371 44 H 6.468622 4.455866 4.879412 7.253567 7.021091 45 H 6.341197 6.895829 8.601048 6.865344 4.848987 46 H 4.563314 5.029608 6.129368 4.699317 3.712500 47 H 8.288471 8.711171 10.405284 8.628029 6.867634 48 H 7.039489 7.344174 8.494945 7.041085 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490671 4.159609 6.817222 4.214681 4.792348 22 C 6.646170 7.273233 1.367401 8.000517 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761990 1.475671 9.244407 9.134916 25 C 4.665164 4.190957 7.298581 5.279305 4.852620 26 C 9.114740 9.126650 2.510810 10.480573 10.494041 27 C 8.058030 7.516595 2.481969 9.365527 8.895328 28 C 10.301114 10.112688 3.780917 11.659914 11.493282 29 C 9.374978 8.680461 3.761655 10.664444 10.047839 30 C 10.420037 9.915776 4.270280 11.745834 11.293780 31 C 11.766773 11.134311 5.706053 13.077637 12.501995 32 H 2.754564 3.834604 4.311215 3.979141 4.803564 33 H 4.136552 4.474145 3.595222 5.461187 5.726722 34 H 2.925502 4.168560 4.665046 4.208029 5.167778 35 H 4.584847 3.832164 4.099934 5.608357 4.993948 36 H 3.407927 2.989432 5.353592 4.192826 3.844904 37 H 4.580511 4.618209 4.323658 5.546477 5.574690 38 H 4.000048 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387758 4.640386 7.064553 4.038730 5.153869 43 H 7.562233 8.310135 2.211255 8.906094 9.565534 44 H 5.550389 4.731347 8.028788 6.047010 5.284419 45 H 9.255542 9.529866 2.741095 10.621649 10.869814 46 H 7.277465 6.543041 2.667870 8.542943 7.913557 47 H 11.242535 11.149001 4.656681 12.608933 12.527319 48 H 9.698952 8.749932 4.629152 10.934659 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793839 8.835349 0.000000 24 C 7.815542 2.539695 9.776175 0.000000 25 C 2.088440 7.703356 5.338612 7.996111 0.000000 26 C 8.937157 3.036215 11.083959 1.399895 9.193796 27 C 7.882875 3.763269 9.709793 1.399801 7.701635 28 C 9.963299 4.416397 12.180090 2.421224 10.007270 29 C 9.026217 4.946945 10.938709 2.420743 8.650920 30 C 10.005090 5.212044 12.116563 2.794831 9.762576 31 C 11.234770 6.624041 13.387483 4.230629 10.839759 32 H 4.831026 4.224207 4.836037 5.693069 5.969551 33 H 3.243691 3.828592 6.113498 4.583719 3.882215 34 H 2.647356 4.487344 5.156665 5.919520 4.135012 35 H 6.336102 4.873694 5.751241 4.903355 6.507534 36 H 6.022380 5.793517 4.350086 6.404958 6.493070 37 H 6.910320 4.663011 5.961818 5.391756 7.550939 38 H 3.710502 5.645985 5.099922 5.567278 3.194691 39 H 4.616713 7.252120 3.371122 7.379532 4.215819 40 H 4.696469 8.505547 2.160668 9.964103 6.001008 41 H 5.604508 9.412640 2.142998 9.806285 5.337807 42 H 1.080399 6.909025 4.871753 8.183139 3.147900 43 H 7.603213 1.079780 9.804561 2.944165 8.505567 44 H 3.132249 8.544232 5.901770 8.590525 1.080246 45 H 9.154346 2.749592 11.339723 2.161278 9.635751 46 H 7.196516 4.020895 8.792431 2.144873 6.898362 47 H 10.862886 5.081892 13.177287 3.404603 10.968198 48 H 9.294923 5.885238 11.078799 3.404178 8.681360 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074898 7.518574 8.387755 33 H 5.724573 4.787483 6.794074 6.022782 6.923408 34 H 6.984856 6.322488 8.189344 7.630358 8.475193 35 H 6.201046 4.735814 7.148488 5.915657 7.027954 36 H 7.666687 6.401583 8.731049 7.638414 8.720944 37 H 6.497525 5.640469 7.608540 6.886935 7.780725 38 H 6.924824 5.149677 7.760983 6.221474 7.457394 39 H 8.772275 6.956580 9.650651 8.027888 9.321811 40 H 11.142451 10.192729 12.370529 11.518845 12.544986 41 H 11.187975 9.439858 12.114735 10.513989 11.810250 42 H 9.236996 8.417050 10.346185 9.618862 10.521095 43 H 2.934380 4.300235 4.263924 5.301906 5.288476 44 H 9.791119 8.146063 10.496884 8.975628 10.125502 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236401 3.322795 0.000000 34 H 9.838760 2.599349 1.779409 0.000000 35 H 8.276779 3.058763 4.259737 4.719460 0.000000 36 H 10.007168 2.497068 4.737583 4.538235 1.776550 37 H 9.099187 2.478859 4.892906 4.857137 1.774753 38 H 8.622247 4.034567 2.556317 3.475372 3.465770 39 H 10.471529 4.284518 4.507676 4.623012 3.500544 40 H 13.903439 4.514609 6.141099 4.682131 6.489095 41 H 12.955060 5.776761 6.575483 6.169364 5.545282 42 H 11.799553 4.751285 3.639662 2.544306 6.733424 43 H 6.629436 5.160917 4.660307 5.261533 5.932037 44 H 11.106881 6.907166 4.771392 5.186528 7.116384 45 H 4.584849 6.835909 5.985291 7.040368 6.638577 46 H 4.601286 5.572679 4.241944 5.787946 3.924638 47 H 2.673355 8.952493 7.710962 9.048788 8.151709 48 H 2.675252 8.048003 6.473093 8.134722 6.157080 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807087 0.000000 39 H 3.112137 4.660651 2.414700 0.000000 40 H 5.009884 6.209469 6.026409 4.947787 0.000000 41 H 4.499227 6.267753 4.753828 2.497872 4.296042 42 H 6.248796 7.041065 4.525599 5.267599 4.288026 43 H 6.833542 5.631234 6.633597 8.310235 9.343371 44 H 7.179931 8.307799 3.719950 4.594414 6.798937 45 H 7.953356 6.666499 7.480560 9.285828 11.195890 46 H 5.599779 5.074420 4.191333 5.927638 9.422292 47 H 9.703180 8.499225 8.807785 10.712408 13.282500 48 H 7.902968 7.329400 6.275525 7.992187 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055941 0.000000 43 H 10.455582 7.578052 0.000000 44 H 5.572009 4.163240 9.349224 0.000000 45 H 11.632929 9.331851 2.300123 10.314495 0.000000 46 H 8.414610 7.799101 4.763042 7.313943 4.292612 47 H 13.168793 11.199522 4.723379 11.467372 2.457635 48 H 10.448740 9.981439 6.318029 8.882891 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522923669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101181390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2806 2604. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3437 2641. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000104 -0.000001710 -0.000001000 2 9 0.000000086 -0.000001218 -0.000000392 3 9 0.000000005 0.000000892 -0.000000275 4 8 -0.000000074 0.000000780 0.000000241 5 7 0.000000079 -0.000000553 0.000001603 6 7 0.000000020 -0.000000193 -0.000000684 7 7 0.000000020 0.000000355 0.000001758 8 7 0.000000105 -0.000000574 0.000002542 9 7 -0.000000077 0.000001103 0.000000394 10 6 0.000000092 0.000000086 -0.000000112 11 6 -0.000000013 -0.000000234 -0.000000973 12 6 0.000000069 -0.000000760 0.000000663 13 6 0.000000060 0.000000298 -0.000000029 14 6 -0.000000019 0.000000587 -0.000001609 15 6 0.000000160 -0.000000580 -0.000001000 16 6 -0.000000069 -0.000000384 -0.000000254 17 6 -0.000000156 0.000001169 -0.000000097 18 6 -0.000000061 -0.000000722 -0.000000755 19 6 -0.000000014 -0.000000178 -0.000000415 20 6 -0.000000103 0.000001365 0.000000004 21 6 -0.000000195 -0.000000689 0.000001856 22 6 0.000000115 -0.000001622 -0.000000901 23 6 -0.000000058 0.000000692 -0.000000216 24 6 0.000000069 -0.000000344 -0.000000429 25 6 -0.000000080 0.000000307 0.000002759 26 6 0.000000044 -0.000000843 -0.000000636 27 6 -0.000000060 0.000000544 -0.000000102 28 6 0.000000029 -0.000000483 -0.000000390 29 6 -0.000000054 0.000000937 0.000000097 30 6 -0.000000038 0.000000405 0.000000001 31 6 -0.000000014 0.000000824 0.000000184 32 1 0.000000019 -0.000000716 -0.000001188 33 1 0.000000080 -0.000000721 0.000000795 34 1 0.000000056 -0.000001335 0.000000462 35 1 -0.000000063 0.000001106 -0.000001372 36 1 -0.000000060 0.000000870 -0.000001669 37 1 -0.000000015 0.000000367 -0.000002264 38 1 -0.000000062 0.000000914 0.000000905 39 1 -0.000000070 0.000001685 0.000000178 40 1 0.000000059 -0.000000702 -0.000000514 41 1 -0.000000112 0.000002048 0.000000087 42 1 0.000000107 -0.000001532 0.000001613 43 1 0.000000128 -0.000002159 -0.000000935 44 1 -0.000000036 0.000000742 0.000003128 45 1 0.000000098 -0.000001484 -0.000000942 46 1 -0.000000060 0.000000908 0.000000008 47 1 0.000000059 -0.000000834 -0.000000526 48 1 -0.000000100 0.000001586 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 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= 2.46D-11 DEPred=-3.30D-12 R=-7.44D+00 Trust test=-7.44D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.80286941D-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= 2.30446606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 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2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00450 0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07499 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -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 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.383515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751555 -1.717550 2.594885 2 9 0 -3.548892 -0.960046 1.777150 3 9 0 -6.994207 -0.946801 -1.385145 4 8 0 -0.814727 0.224331 -1.276493 5 7 0 -2.100913 2.015158 0.698648 6 7 0 1.550647 -1.061457 0.252439 7 7 0 -1.835324 2.723437 -0.423125 8 7 0 -3.641151 3.568921 0.632015 9 7 0 8.615220 1.015983 -1.665455 10 6 0 -1.510279 -0.227860 -0.142798 11 6 0 -0.881163 -1.590420 0.278658 12 6 0 -1.349941 0.812091 0.993769 13 6 0 -2.997591 -0.431980 -0.467429 14 6 0 -0.814169 -2.562918 -0.903262 15 6 0 0.484001 -1.421547 0.894156 16 6 0 -3.942759 -0.784150 0.493864 17 6 0 -3.470344 -0.264293 -1.768848 18 6 0 2.651115 -0.991308 1.079931 19 6 0 -5.287146 -0.962671 0.219544 20 6 0 -4.810670 -0.434022 -2.097308 21 6 0 -3.184601 2.525707 1.303030 22 6 0 2.406363 -1.310003 2.386956 23 6 0 -5.698069 -0.780132 -1.091676 24 6 0 3.944761 -0.575508 0.504433 25 6 0 -2.785589 3.642711 -0.415886 26 6 0 5.143253 -0.716623 1.213947 27 6 0 3.977270 -0.023990 -0.781730 28 6 0 6.345956 -0.307128 0.661147 29 6 0 5.175256 0.386916 -1.344786 30 6 0 6.365648 0.248576 -0.623072 31 6 0 7.609878 0.672936 -1.200417 32 1 0 -1.538164 -2.008860 1.046716 33 1 0 -0.293315 1.071706 1.084144 34 1 0 -1.708890 0.423968 1.946049 35 1 0 -0.148190 -2.172056 -1.673094 36 1 0 -1.807146 -2.710108 -1.334722 37 1 0 -0.434969 -3.531401 -0.568700 38 1 0 -0.996051 1.174847 -1.371518 39 1 0 -2.754118 -0.000368 -2.537215 40 1 0 -5.985247 -1.232247 1.001553 41 1 0 -5.166302 -0.301500 -3.111720 42 1 0 -3.592601 2.113090 2.214373 43 1 0 3.089872 -1.315432 3.222845 44 1 0 -2.856091 4.391342 -1.191458 45 1 0 5.145794 -1.161870 2.202908 46 1 0 3.049061 0.078299 -1.331524 47 1 0 7.270739 -0.420835 1.215255 48 1 0 5.193829 0.815882 -2.340262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442561 0.000000 3 F 8.742513 4.676589 0.000000 4 O 4.605617 4.266514 6.290416 0.000000 5 N 5.066104 3.480179 6.087670 2.960155 0.000000 6 N 2.560481 5.323564 8.701113 3.096107 4.795681 7 N 5.960092 4.620126 6.403921 2.831145 1.352986 8 N 7.148112 4.672407 5.975255 4.776752 2.188824 9 N 9.352002 12.795384 15.734844 9.471109 11.019204 10 C 3.850971 2.894519 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390863 3.829410 12 C 3.657724 2.930791 6.372650 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418724 2.855215 14 C 3.924687 4.151207 6.406006 2.812127 5.018028 15 C 1.746906 4.154141 7.832254 3.017835 4.304759 16 C 5.227056 1.353844 3.587264 3.733067 3.357151 17 C 6.243281 3.614463 3.609800 2.744717 3.627640 18 C 2.535911 6.239165 9.955442 4.363780 5.636133 19 C 6.532840 2.334024 2.342933 4.863089 4.387378 20 C 7.389348 4.108553 2.353285 4.132158 4.599852 21 C 5.930214 3.536660 5.813579 4.191249 1.341759 22 C 1.716893 5.996616 10.135649 5.113752 5.850011 23 C 7.487800 3.589080 1.339356 4.989002 4.894736 24 C 3.983819 7.610684 11.107177 5.144333 6.580231 25 C 7.092851 5.155328 6.302027 4.038597 2.088036 26 C 4.711248 8.713773 12.414757 6.525734 7.759260 27 C 4.967385 8.004198 11.026740 4.823866 6.579814 28 C 6.084896 9.978967 13.511345 7.437222 8.760366 29 C 6.286408 9.363309 12.242396 5.992578 7.731070 30 C 6.763057 10.272289 13.434858 7.210085 8.749309 31 C 8.194837 11.664077 14.694794 8.436883 9.985363 32 H 2.779298 2.382556 6.067152 3.302696 4.078059 33 H 3.339767 3.899622 7.421167 2.561741 2.075120 34 H 3.325790 2.308599 6.396127 3.350248 2.059509 35 H 4.385403 4.993789 6.960756 2.518777 5.193367 36 H 4.793113 3.972423 5.478813 3.098261 5.152576 37 H 3.834862 4.670267 7.097206 3.840666 5.928395 38 H 5.210801 4.581361 6.362346 0.972311 2.492475 39 H 6.448016 4.490700 4.494592 2.324037 3.867795 40 H 6.939649 2.571278 2.606877 5.834843 5.072025 41 H 8.342156 5.191410 2.595902 4.751922 5.411323 42 H 5.804334 3.104390 5.821545 4.844599 2.128884 43 H 2.454335 6.803640 11.093156 6.153113 6.663982 44 H 8.041770 6.158730 6.757018 4.640946 3.128745 45 H 4.446545 8.707444 12.660964 7.039573 8.054258 46 H 4.890838 7.367156 10.095589 3.866938 5.864747 47 H 6.788565 10.847621 14.509562 8.485269 9.696845 48 H 7.106881 9.825588 12.351823 6.130602 7.992904 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967011 2.255920 0.000000 9 N 7.609354 10.661738 12.728491 0.000000 10 C 3.196931 2.982346 4.422272 10.314619 0.000000 11 C 2.488813 4.473509 5.861842 10.037639 1.558840 12 C 3.531737 2.428256 3.602863 10.315885 1.548868 13 C 4.647679 3.362958 4.198828 11.763896 1.535951 14 C 3.030245 5.405445 6.924474 10.114487 2.552522 15 C 1.295840 4.929036 6.479998 8.866222 2.545058 16 C 5.505697 4.193485 4.365694 12.868799 2.575220 17 C 5.470962 3.662074 4.526240 12.153627 2.547002 18 C 1.378656 6.015534 7.783890 6.865632 4.403990 19 C 6.838586 5.090725 4.838880 14.168418 3.864707 20 C 6.810385 4.650281 4.984027 13.510867 3.841248 21 C 6.032749 2.199831 1.321740 12.260789 3.532124 22 C 2.313047 6.492850 7.965937 7.770595 4.786520 23 C 7.377647 5.257638 5.110409 14.436949 4.329314 24 C 2.455896 6.719582 8.645150 5.390218 5.504292 25 C 6.432635 1.322165 1.354816 11.766035 4.084399 26 C 3.735000 7.950758 9.791337 4.831918 6.808020 27 C 2.834491 6.439193 8.540961 4.834573 5.528381 28 C 4.871451 8.791661 10.712931 3.509026 7.897660 29 C 4.217428 7.446947 9.579245 3.511681 6.820492 30 C 5.066254 8.568597 10.617718 2.595391 7.904927 31 C 6.467858 9.696421 11.761386 1.159592 9.225360 32 H 3.327041 4.964209 5.975464 10.936030 2.141888 33 H 2.939781 2.716223 4.201013 9.323379 2.162235 34 H 3.962245 3.304017 3.918042 10.953569 2.197182 35 H 2.797706 5.326791 7.104444 9.325288 2.824358 36 H 4.063485 5.509556 6.830654 11.073339 2.769543 37 H 3.273770 6.411332 7.882632 10.187615 3.500153 38 H 3.758186 2.000489 4.091733 9.617077 1.934365 39 H 5.238233 3.568287 4.854963 11.447916 2.707789 40 H 7.574962 5.907538 5.355610 15.011366 4.726909 41 H 7.550663 5.241584 5.596588 13.919691 4.710247 42 H 6.354521 3.227529 2.150735 12.856423 3.920761 43 H 3.355149 7.339149 8.710682 7.736953 5.802737 44 H 7.158016 2.101002 2.148895 11.966984 4.924218 45 H 4.091393 8.409974 10.102400 5.634198 7.118850 46 H 2.460330 5.628424 7.797362 5.654458 4.721693 47 H 5.835825 9.771956 11.633042 3.488634 8.887509 48 H 4.849667 7.531479 9.719595 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908512 3.081911 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393360 3.860577 4.490291 17 C 3.557352 3.645101 1.394742 3.617759 4.905882 18 C 3.671234 4.389548 5.883456 4.290828 2.217206 19 C 4.450871 4.387572 2.448597 4.881496 5.828534 20 C 4.735345 4.804602 2.437983 4.682944 6.160974 21 C 4.826766 2.529446 3.452160 6.031647 5.404316 22 C 3.915531 4.533660 6.174234 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202529 6.524794 24 C 4.936654 5.495339 7.011516 5.345916 3.583926 25 C 5.612031 3.472841 4.080528 6.529461 6.168723 26 C 6.158886 6.674355 8.317535 6.586520 4.723115 27 C 5.213683 5.677201 6.993849 5.423911 4.118821 28 C 7.350128 7.783966 9.412287 7.668334 5.971494 29 C 6.574621 6.944625 8.260495 6.691015 5.503751 30 C 7.530689 7.903293 9.389229 7.715748 6.299608 31 C 8.911129 9.225627 10.690019 9.029043 7.717009 32 H 1.093918 2.827719 2.628519 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175112 2.618516 34 H 2.742824 1.089183 2.866754 4.223812 3.053060 35 H 2.164459 4.178696 3.549730 1.090386 2.748400 36 H 2.171207 4.246975 2.712789 1.092624 3.446396 37 H 2.164373 4.705785 4.022896 1.092559 2.726892 38 H 3.222263 2.418969 2.721292 3.771370 3.750347 39 H 3.737026 3.885827 2.128281 3.605532 4.927421 40 H 5.167451 5.066107 3.424095 5.669132 6.472909 41 H 5.614124 5.714870 3.422368 5.378881 7.016229 42 H 4.981454 2.865658 3.744794 6.269321 5.554757 43 H 4.951058 5.404357 7.173271 5.815712 3.496372 44 H 6.468621 4.455866 4.879414 7.253567 7.021089 45 H 6.341183 6.895877 8.601056 6.865303 4.848977 46 H 4.563328 5.029578 6.129359 4.699359 3.712508 47 H 8.288464 8.711216 10.405294 8.627999 6.867630 48 H 7.039499 7.344162 8.494941 7.041115 6.135962 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623109 6.790902 0.000000 19 C 1.383653 2.782481 7.984803 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490660 4.159589 6.817239 4.214667 4.792326 22 C 6.646177 7.273232 1.367401 8.000525 8.541752 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890286 7.761987 1.475671 9.244412 9.134913 25 C 4.665167 4.190951 7.298586 5.279309 4.852616 26 C 9.114752 9.126649 2.510809 10.480582 10.494039 27 C 8.058030 7.516588 2.481969 9.365526 8.895322 28 C 10.301126 10.112688 3.780916 11.659923 11.493279 29 C 9.374979 8.680455 3.761654 10.664444 10.047833 30 C 10.420044 9.915774 4.270279 11.745838 11.293776 31 C 11.766780 11.134309 5.706052 13.077642 12.501991 32 H 2.754567 3.834610 4.311215 3.979145 4.803571 33 H 4.136554 4.474144 3.595235 5.461188 5.726722 34 H 2.925502 4.168559 4.665063 4.208029 5.167777 35 H 4.584839 3.832159 4.099929 5.608348 4.993941 36 H 3.407915 2.989432 5.353589 4.192813 3.844901 37 H 4.580504 4.618209 4.323653 5.546469 5.574689 38 H 4.000051 2.889830 4.899353 5.051134 4.203159 39 H 3.348824 1.083062 6.578925 3.865485 2.147319 40 H 2.151812 3.864815 8.640078 1.082384 3.408773 41 H 3.838000 2.163553 8.897066 3.398392 1.083083 42 H 3.387737 4.640361 7.064577 4.038704 5.153840 43 H 7.562242 8.310134 2.211254 8.906104 9.565536 44 H 5.550394 4.731344 8.028789 6.047016 5.284418 45 H 9.255555 9.529865 2.741093 10.621660 10.869811 46 H 7.277458 6.543031 2.667870 8.542937 7.913549 47 H 11.242550 11.149001 4.656680 12.608945 12.527317 48 H 9.698949 8.749925 4.629152 10.934656 10.085201 21 22 23 24 25 21 C 0.000000 22 C 6.866327 0.000000 23 C 4.793820 8.835354 0.000000 24 C 7.815567 2.539693 9.776175 0.000000 25 C 2.088441 7.703355 5.338611 7.996122 0.000000 26 C 8.937214 3.036218 11.083961 1.399895 9.193840 27 C 7.882866 3.763263 9.709789 1.399801 7.701610 28 C 9.963357 4.416397 12.180093 2.421224 10.007314 29 C 9.026216 4.946939 10.938705 2.420742 8.650902 30 C 10.005121 5.212041 12.116563 2.794830 9.762592 31 C 11.234803 6.624037 13.387483 4.230628 10.839778 32 H 4.831019 4.224208 4.836043 5.693068 5.969550 33 H 3.243696 3.828592 6.113499 4.583739 3.882214 34 H 2.647358 4.487356 5.156664 5.919541 4.135012 35 H 6.336094 4.873693 5.751232 4.903349 6.507532 36 H 6.022365 5.793517 4.350076 6.404954 6.493067 37 H 6.910311 4.663012 5.961812 5.391749 7.550937 38 H 3.710496 5.645975 5.099924 5.567276 3.194688 39 H 4.616693 7.252115 3.371122 7.379525 4.215810 40 H 4.696458 8.505558 2.160668 9.964110 6.001013 41 H 5.604485 9.412639 2.142998 9.806279 5.337800 42 H 1.080399 6.909047 4.871724 8.183170 3.147900 43 H 7.603226 1.079780 9.804568 2.944161 8.505562 44 H 3.132250 8.544226 5.901774 8.590531 1.080246 45 H 9.154424 2.749600 11.339726 2.161277 9.635815 46 H 7.196472 4.020887 8.792423 2.144873 6.898301 47 H 10.862962 5.081895 13.177291 3.404603 10.968262 48 H 9.294900 5.885231 11.078794 3.404178 8.681319 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807288 6.140271 8.074893 7.518579 8.387755 33 H 5.724617 4.787476 6.794117 6.022782 6.923432 34 H 6.984897 6.322488 8.189384 7.630363 8.475216 35 H 6.201021 4.735835 7.148466 5.915674 7.027950 36 H 7.666664 6.401601 8.731029 7.638429 8.720941 37 H 6.497490 5.640494 7.608509 6.886955 7.780718 38 H 6.924835 5.149659 7.760995 6.221462 7.457396 39 H 8.772269 6.956570 9.650646 8.027880 9.321805 40 H 11.142464 10.192729 12.370541 11.518847 12.544993 41 H 11.187969 9.439850 12.114728 10.513981 11.810242 42 H 9.237060 8.417048 10.346249 9.618868 10.521132 43 H 2.934386 4.300223 4.263925 5.301893 5.288469 44 H 9.791158 8.146033 10.496925 8.975604 10.125514 45 H 1.084572 3.401217 2.132604 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147950 3.871998 1.084061 3.405484 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236425 3.322790 0.000000 34 H 9.838784 2.599346 1.779409 0.000000 35 H 8.276776 3.058763 4.259743 4.719462 0.000000 36 H 10.007166 2.497068 4.737585 4.538232 1.776550 37 H 9.099181 2.478858 4.892908 4.857137 1.774753 38 H 8.622251 4.034567 2.556316 3.475372 3.465773 39 H 10.471522 4.284524 4.507675 4.623010 3.500542 40 H 13.903447 4.514612 6.141100 4.682132 6.489085 41 H 12.955052 5.776769 6.575482 6.169362 5.545275 42 H 11.799593 4.751274 3.639669 2.544308 6.733413 43 H 6.629428 5.160920 4.660303 5.261543 5.932037 44 H 11.106896 6.907166 4.771391 5.186529 7.116383 45 H 4.584850 6.835895 5.985349 7.040422 6.638534 46 H 4.601287 5.572691 4.241907 5.787924 3.924688 47 H 2.673354 8.952485 7.711017 9.048839 8.151677 48 H 2.675252 8.048013 6.473079 8.134715 6.157114 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807089 0.000000 39 H 3.112143 4.660654 2.414701 0.000000 40 H 5.009869 6.209460 6.026412 4.947787 0.000000 41 H 4.499227 6.267752 4.753829 2.497873 4.296041 42 H 6.248773 7.041052 4.525592 5.267576 4.288003 43 H 6.833544 5.631238 6.633584 8.310229 9.343385 44 H 7.179930 8.307798 3.719947 4.594407 6.798946 45 H 7.953317 6.666439 7.480577 9.285821 11.195905 46 H 5.599818 5.074475 4.191294 5.927627 9.422287 47 H 9.703151 8.499179 8.807804 10.712403 13.282516 48 H 7.902997 7.329439 6.275503 7.992179 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055910 0.000000 43 H 10.455581 7.578076 0.000000 44 H 5.572006 4.163240 9.349215 0.000000 45 H 11.632920 9.331937 2.300145 10.314555 0.000000 46 H 8.414602 7.799066 4.763027 7.313875 4.292612 47 H 13.168786 11.199606 4.723386 11.467432 2.457637 48 H 10.448732 9.981423 6.318014 8.882842 4.955220 46 47 48 46 H 0.000000 47 H 4.955581 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521549876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099807239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3414 3124. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000138 -0.000001686 -0.000001082 2 9 0.000000097 -0.000001214 -0.000000416 3 9 -0.000000145 0.000000880 -0.000000324 4 8 -0.000000203 0.000000901 0.000000300 5 7 -0.000000111 -0.000000458 0.000001206 6 7 -0.000000162 -0.000000169 -0.000000677 7 7 -0.000000047 0.000000065 0.000002268 8 7 -0.000000012 -0.000000023 0.000002869 9 7 -0.000000021 0.000001197 0.000000424 10 6 -0.000000008 0.000000092 -0.000000028 11 6 0.000000058 -0.000000161 -0.000000909 12 6 0.000000095 -0.000000632 0.000000703 13 6 -0.000000120 0.000000282 0.000000052 14 6 -0.000000046 0.000000622 -0.000001528 15 6 -0.000000059 -0.000000674 -0.000001048 16 6 0.000000292 -0.000000244 -0.000000541 17 6 0.000000004 0.000001127 0.000000146 18 6 0.000000353 -0.000000560 -0.000000490 19 6 -0.000000091 -0.000000192 -0.000000382 20 6 0.000000048 0.000001403 -0.000000104 21 6 0.000000265 -0.000001031 0.000001736 22 6 0.000000059 -0.000001772 -0.000001076 23 6 -0.000000038 0.000000683 -0.000000091 24 6 -0.000000109 -0.000000323 -0.000000564 25 6 -0.000000034 -0.000000056 0.000002415 26 6 -0.000000042 -0.000000798 -0.000000634 27 6 0.000000046 0.000000414 -0.000000036 28 6 0.000000108 -0.000000337 -0.000000531 29 6 0.000000003 0.000000878 0.000000109 30 6 -0.000000009 0.000000457 0.000000054 31 6 -0.000000181 0.000000653 0.000000166 32 1 0.000000039 -0.000000700 -0.000001234 33 1 -0.000000014 -0.000000751 0.000000814 34 1 0.000000090 -0.000001318 0.000000368 35 1 -0.000000056 0.000001089 -0.000001401 36 1 -0.000000035 0.000000853 -0.000001673 37 1 0.000000012 0.000000348 -0.000002300 38 1 0.000000008 0.000000886 0.000000851 39 1 -0.000000169 0.000001651 0.000000164 40 1 0.000000051 -0.000000695 -0.000000500 41 1 -0.000000132 0.000002049 0.000000068 42 1 0.000000067 -0.000001532 0.000001601 43 1 0.000000124 -0.000002197 -0.000000913 44 1 -0.000000091 0.000000814 0.000003115 45 1 0.000000111 -0.000001425 -0.000000868 46 1 -0.000000057 0.000000863 -0.000000023 47 1 0.000000016 -0.000000775 -0.000000491 48 1 -0.000000094 0.000001520 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000072 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= 7.87D-11 DEPred=-2.38D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.03841041D-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: 0.37498 0.62502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 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-3.13863 D115 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D116 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.746397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717572 2.594876 2 9 0 -3.548888 -0.960046 1.777149 3 9 0 -6.994212 -0.946794 -1.385136 4 8 0 -0.814730 0.224328 -1.276500 5 7 0 -2.100906 2.015155 0.698647 6 7 0 1.550645 -1.061458 0.252436 7 7 0 -1.835323 2.723431 -0.423129 8 7 0 -3.641128 3.568934 0.632033 9 7 0 8.615215 1.015998 -1.665447 10 6 0 -1.510279 -0.227863 -0.142804 11 6 0 -0.881164 -1.590425 0.278648 12 6 0 -1.349936 0.812086 0.993764 13 6 0 -2.997592 -0.431980 -0.467431 14 6 0 -0.814171 -2.562920 -0.903273 15 6 0 0.483999 -1.421556 0.894149 16 6 0 -3.942758 -0.784149 0.493865 17 6 0 -3.470349 -0.264292 -1.768848 18 6 0 2.651113 -0.991315 1.079929 19 6 0 -5.287146 -0.962667 0.219548 20 6 0 -4.810676 -0.434019 -2.097304 21 6 0 -3.184581 2.525715 1.303042 22 6 0 2.406359 -1.310022 2.386951 23 6 0 -5.698073 -0.780127 -1.091670 24 6 0 3.944757 -0.575508 0.504435 25 6 0 -2.785579 3.642715 -0.415879 26 6 0 5.143245 -0.716589 1.213963 27 6 0 3.977271 -0.024020 -0.781741 28 6 0 6.345947 -0.307090 0.661165 29 6 0 5.175257 0.386890 -1.344796 30 6 0 6.365644 0.248584 -0.623067 31 6 0 7.609874 0.672947 -1.200411 32 1 0 -1.538167 -2.008866 1.046705 33 1 0 -0.293309 1.071698 1.084136 34 1 0 -1.708883 0.423962 1.946044 35 1 0 -0.148192 -2.172057 -1.673105 36 1 0 -1.807148 -2.710109 -1.334734 37 1 0 -0.434972 -3.531404 -0.568714 38 1 0 -0.996053 1.174844 -1.371524 39 1 0 -2.754125 -0.000369 -2.537217 40 1 0 -5.985246 -1.232242 1.001560 41 1 0 -5.166311 -0.301496 -3.111715 42 1 0 -3.592575 2.113102 2.214390 43 1 0 3.089867 -1.315460 3.222841 44 1 0 -2.856083 4.391346 -1.191451 45 1 0 5.145784 -1.161809 2.202936 46 1 0 3.049066 0.078243 -1.331546 47 1 0 7.270727 -0.420770 1.215284 48 1 0 5.193833 0.815832 -2.340282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605623 4.266514 6.290416 0.000000 5 N 5.066108 3.480179 6.087671 2.960155 0.000000 6 N 2.560481 5.323558 8.701113 3.096109 4.795673 7 N 5.960099 4.620123 6.403916 2.831143 1.352985 8 N 7.148114 4.672415 5.975278 4.776758 2.188824 9 N 9.352003 12.795375 15.734845 9.471108 11.019188 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657728 2.930790 6.372650 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418724 2.855215 14 C 3.924685 4.151210 6.406010 2.812125 5.018028 15 C 1.746906 4.154137 7.832252 3.017838 4.304758 16 C 5.227052 1.353844 3.587265 3.733066 3.357150 17 C 6.243280 3.614463 3.609800 2.744716 3.627641 18 C 2.535911 6.239159 9.955442 4.363784 5.636127 19 C 6.532835 2.334024 2.342933 4.863089 4.387378 20 C 7.389346 4.108552 2.353285 4.132157 4.599853 21 C 5.930215 3.536669 5.813597 4.191255 1.341758 22 C 1.716892 5.996608 10.135646 5.113758 5.850010 23 C 7.487796 3.589080 1.339357 4.989001 4.894737 24 C 3.983820 7.610676 11.107177 5.144335 6.580221 25 C 7.092856 5.155329 6.302034 4.038599 2.088036 26 C 4.711249 8.713761 12.414757 6.525733 7.759234 27 C 4.967386 8.004195 11.026742 4.823872 6.579820 28 C 6.084897 9.978955 13.511344 7.437220 8.760340 29 C 6.286410 9.363305 12.242398 5.992581 7.731071 30 C 6.763058 10.272281 13.434858 7.210085 8.749295 31 C 8.194838 11.664069 14.694795 8.436883 9.985349 32 H 2.779297 2.382556 6.067148 3.302696 4.078060 33 H 3.339774 3.899621 7.421167 2.561742 2.075120 34 H 3.325791 2.308597 6.396126 3.350247 2.059509 35 H 4.385402 4.993792 6.960761 2.518775 5.193365 36 H 4.793111 3.972430 5.478819 3.098258 5.152577 37 H 3.834857 4.670271 7.097210 3.840664 5.928395 38 H 5.210808 4.581361 6.362345 0.972311 2.492475 39 H 6.448018 4.490700 4.494592 2.324037 3.867796 40 H 6.939643 2.571278 2.606877 5.834843 5.072025 41 H 8.342155 5.191410 2.595902 4.751922 5.411324 42 H 5.804331 3.104404 5.821571 4.844606 2.128884 43 H 2.454334 6.803632 11.093152 6.153121 6.663984 44 H 8.041777 6.158731 6.757024 4.640948 3.128744 45 H 4.446546 8.707429 12.660964 7.039572 8.054223 46 H 4.890840 7.367158 10.095593 3.866948 5.864769 47 H 6.788565 10.847607 14.509561 8.485266 9.696811 48 H 7.106883 9.825587 12.351826 6.130606 7.992915 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609353 10.661727 12.728466 0.000000 10 C 3.196929 2.982344 4.422280 10.314614 0.000000 11 C 2.488813 4.473507 5.861848 10.037638 1.558840 12 C 3.531729 2.428256 3.602863 10.315872 1.548867 13 C 4.647678 3.362953 4.198842 11.763893 1.535951 14 C 3.030248 5.405441 6.924484 10.114489 2.552522 15 C 1.295839 4.929036 6.479998 8.866221 2.545058 16 C 5.505694 4.193480 4.365707 12.868794 2.575219 17 C 5.470963 3.662070 4.526259 12.153629 2.547002 18 C 1.378657 6.015532 7.783879 6.865633 4.403989 19 C 6.838584 5.090721 4.838898 14.168415 3.864707 20 C 6.810386 4.650277 4.984050 13.510870 3.841248 21 C 6.032740 2.199831 1.321740 12.260765 3.532131 22 C 2.313047 6.492855 7.965931 7.770598 4.786521 23 C 7.377648 5.257633 5.110431 14.436949 4.329314 24 C 2.455896 6.719576 8.645134 5.390218 5.504289 25 C 6.432630 1.322165 1.354816 11.766017 4.084401 26 C 3.735003 7.950737 9.791301 4.831918 6.808014 27 C 2.834487 6.439204 8.540965 4.834573 5.528382 28 C 4.871453 8.791640 10.712894 3.509025 7.897654 29 C 4.217425 7.446955 9.579244 3.511681 6.820492 30 C 5.066254 8.568588 10.617697 2.595391 7.904924 31 C 6.467857 9.696411 11.761362 1.159592 9.225355 32 H 3.327041 4.964207 5.975472 10.936029 2.141888 33 H 2.939770 2.716225 4.201010 9.323364 2.162235 34 H 3.962235 3.304017 3.918041 10.953556 2.197181 35 H 2.797710 5.326786 7.104452 9.325291 2.824357 36 H 4.063487 5.509553 6.830669 11.073342 2.769544 37 H 3.273773 6.411329 7.882642 10.187619 3.500153 38 H 3.758187 2.000487 4.091739 9.617074 1.934365 39 H 5.238236 3.568284 4.854981 11.447920 2.707789 40 H 7.574959 5.907533 5.355626 15.011361 4.726909 41 H 7.550665 5.241580 5.596611 13.919696 4.710246 42 H 6.354510 3.227528 2.150735 12.856395 3.920769 43 H 3.355149 7.339158 8.710677 7.736958 5.802739 44 H 7.158012 2.101002 2.148895 11.966968 4.924220 45 H 4.091399 8.409945 10.102351 5.634198 7.118844 46 H 2.460322 5.628454 7.797388 5.654458 4.721698 47 H 5.835828 9.771926 11.632992 3.488634 8.887501 48 H 4.849662 7.531497 9.719607 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490289 17 C 3.557351 3.645101 1.394742 3.617760 4.905882 18 C 3.671235 4.389541 5.883455 4.290830 2.217206 19 C 4.450871 4.387571 2.448597 4.881501 5.828532 20 C 4.735344 4.804602 2.437983 4.682946 6.160974 21 C 4.826771 2.529446 3.452173 6.031656 5.404314 22 C 3.915531 4.533659 6.174233 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202533 6.524793 24 C 4.936654 5.495329 7.011515 5.345918 3.583926 25 C 5.612033 3.472841 4.080533 6.529464 6.168723 26 C 6.158889 6.674335 8.317531 6.586534 4.723117 27 C 5.213679 5.677203 6.993851 5.423901 4.118818 28 C 7.350130 7.783945 9.412283 7.668346 5.971495 29 C 6.574617 6.944624 8.260496 6.691006 5.503749 30 C 7.530689 7.903281 9.389227 7.715750 6.299608 31 C 8.911128 9.225614 10.690017 9.029045 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742824 1.089183 2.866752 4.223812 3.053056 35 H 2.164460 4.178694 3.549733 1.090386 2.748401 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726891 38 H 3.222263 2.418970 2.721292 3.771368 3.750350 39 H 3.737025 3.885828 2.128282 3.605532 4.927423 40 H 5.167450 5.066106 3.424095 5.669136 6.472905 41 H 5.614123 5.714870 3.422368 5.378882 7.016230 42 H 4.981461 2.865658 3.744811 6.269332 5.554754 43 H 4.951057 5.404358 7.173270 5.815710 3.496371 44 H 6.468623 4.455866 4.879417 7.253569 7.021090 45 H 6.341191 6.895850 8.601052 6.865327 4.848983 46 H 4.563320 5.029593 6.129364 4.699336 3.712504 47 H 8.288468 8.711190 10.405289 8.628016 6.867632 48 H 7.039493 7.344167 8.494943 7.041098 6.135958 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790904 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490673 4.159605 6.817228 4.214682 4.792344 22 C 6.646173 7.273233 1.367401 8.000520 8.541752 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890282 7.761989 1.475671 9.244409 9.134915 25 C 4.665171 4.190958 7.298581 5.279313 4.852624 26 C 9.114745 9.126650 2.510810 10.480577 10.494040 27 C 8.058029 7.516592 2.481969 9.365526 8.895326 28 C 10.301119 10.112688 3.780917 11.659918 11.493281 29 C 9.374978 8.680458 3.761655 10.664444 10.047836 30 C 10.420040 9.915775 4.270279 11.745835 11.293779 31 C 11.766776 11.134310 5.706052 13.077639 12.501993 32 H 2.754565 3.834607 4.311215 3.979142 4.803567 33 H 4.136553 4.474145 3.595227 5.461187 5.726722 34 H 2.925501 4.168558 4.665054 4.208028 5.167776 35 H 4.584843 3.832161 4.099933 5.608352 4.993944 36 H 3.407922 2.989433 5.353591 4.192820 3.844903 37 H 4.580508 4.618209 4.323655 5.546474 5.574690 38 H 4.000050 2.889830 4.899356 5.051133 4.203158 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387757 4.640380 7.064562 4.038728 5.153862 43 H 7.562237 8.310135 2.211255 8.906098 9.565535 44 H 5.550396 4.731350 8.028786 6.047019 5.284425 45 H 9.255548 9.529866 2.741094 10.621654 10.869813 46 H 7.277462 6.543037 2.667870 8.542940 7.913554 47 H 11.242541 11.149001 4.656681 12.608938 12.527318 48 H 9.698950 8.749929 4.629152 10.934657 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 4.793838 8.835351 0.000000 24 C 7.815550 2.539694 9.776175 0.000000 25 C 2.088440 7.703355 5.338618 7.996112 0.000000 26 C 8.937178 3.036216 11.083960 1.399895 9.193811 27 C 7.882867 3.763266 9.709791 1.399801 7.701620 28 C 9.963321 4.416397 12.180091 2.421224 10.007285 29 C 9.026213 4.946942 10.938707 2.420742 8.650907 30 C 10.005099 5.212043 12.116563 2.794831 9.762578 31 C 11.234780 6.624039 13.387483 4.230629 10.839762 32 H 4.831026 4.224208 4.836039 5.693068 5.969553 33 H 3.243692 3.828593 6.113499 4.583726 3.882214 34 H 2.647357 4.487351 5.156663 5.919530 4.135012 35 H 6.336100 4.873694 5.751236 4.903353 6.507533 36 H 6.022378 5.793516 4.350082 6.404957 6.493072 37 H 6.910319 4.663010 5.961816 5.391752 7.550940 38 H 3.710500 5.645982 5.099923 5.567277 3.194690 39 H 4.616707 7.252119 3.371122 7.379529 4.215818 40 H 4.696472 8.505551 2.160668 9.964105 6.001017 41 H 5.604503 9.412640 2.142998 9.806283 5.337809 42 H 1.080399 6.909035 4.871748 8.183150 3.147900 43 H 7.603219 1.079780 9.804564 2.944163 8.505566 44 H 3.132249 8.544229 5.901779 8.590524 1.080246 45 H 9.154377 2.749596 11.339725 2.161278 9.635775 46 H 7.196494 4.020892 8.792427 2.144873 6.898332 47 H 10.862915 5.081893 13.177289 3.404603 10.968222 48 H 9.294909 5.885235 11.078797 3.404178 8.681337 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807292 6.140268 8.074896 7.518576 8.387755 33 H 5.724591 4.787479 6.794092 6.022781 6.923418 34 H 6.984874 6.322488 8.189362 7.630360 8.475204 35 H 6.201036 4.735825 7.148479 5.915666 7.027953 36 H 7.666677 6.401592 8.731041 7.638421 8.720943 37 H 6.497509 5.640480 7.608526 6.886944 7.780722 38 H 6.924829 5.149668 7.760988 6.221468 7.457394 39 H 8.772273 6.956576 9.650650 8.027885 9.321809 40 H 11.142456 10.192728 12.370534 11.518845 12.544988 41 H 11.187973 9.439855 12.114732 10.513986 11.810247 42 H 9.237021 8.417046 10.346210 9.618861 10.521107 43 H 2.934383 4.300230 4.263925 5.301901 5.288474 44 H 9.791132 8.146045 10.496897 8.975612 10.125502 45 H 1.084572 3.401217 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236410 3.322792 0.000000 34 H 9.838771 2.599348 1.779409 0.000000 35 H 8.276778 3.058763 4.259740 4.719461 0.000000 36 H 10.007167 2.497068 4.737584 4.538234 1.776550 37 H 9.099184 2.478859 4.892906 4.857137 1.774753 38 H 8.622248 4.034567 2.556317 3.475372 3.465770 39 H 10.471526 4.284521 4.507676 4.623010 3.500544 40 H 13.903442 4.514609 6.141099 4.682130 6.489090 41 H 12.955057 5.776764 6.575483 6.169362 5.545279 42 H 11.799566 4.751284 3.639663 2.544306 6.733422 43 H 6.629433 5.160918 4.660307 5.261540 5.932037 44 H 11.106882 6.907168 4.771391 5.186528 7.116384 45 H 4.584849 6.835903 5.985315 7.040393 6.638559 46 H 4.601286 5.572684 4.241926 5.787935 3.924661 47 H 2.673354 8.952489 7.710985 9.048811 8.151696 48 H 2.675252 8.048007 6.473085 8.134719 6.157096 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807087 0.000000 39 H 3.112141 4.660653 2.414701 0.000000 40 H 5.009876 6.209465 6.026411 4.947787 0.000000 41 H 4.499228 6.267753 4.753829 2.497872 4.296041 42 H 6.248791 7.041063 4.525597 5.267592 4.288025 43 H 6.833542 5.631233 6.633593 8.310233 9.343377 44 H 7.179934 8.307801 3.719949 4.594414 6.798948 45 H 7.953339 6.666473 7.480567 9.285826 11.195896 46 H 5.599797 5.074444 4.191315 5.927634 9.422289 47 H 9.703168 8.499205 8.807793 10.712406 13.282506 48 H 7.902981 7.329417 6.275514 7.992184 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055933 0.000000 43 H 10.455582 7.578063 0.000000 44 H 5.572013 4.163240 9.349221 0.000000 45 H 11.632926 9.331886 2.300133 10.314517 0.000000 46 H 8.414607 7.799083 4.763036 7.313909 4.292612 47 H 13.168791 11.199555 4.723382 11.467393 2.457636 48 H 10.448737 9.981428 6.318023 8.882863 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520366493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098624248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2382 719. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000105 -0.000001761 -0.000001075 2 9 0.000000086 -0.000001208 -0.000000425 3 9 -0.000000036 0.000000892 -0.000000279 4 8 -0.000000097 0.000000842 0.000000245 5 7 0.000000066 -0.000000584 0.000001512 6 7 0.000000081 -0.000000197 -0.000000690 7 7 0.000000040 0.000000282 0.000002018 8 7 -0.000000008 -0.000000447 0.000002528 9 7 0.000000072 0.000001168 0.000000333 10 6 0.000000032 0.000000093 -0.000000017 11 6 -0.000000018 -0.000000179 -0.000000942 12 6 0.000000056 -0.000000667 0.000000678 13 6 -0.000000015 0.000000284 -0.000000075 14 6 -0.000000031 0.000000583 -0.000001602 15 6 0.000000029 -0.000000599 -0.000000917 16 6 -0.000000010 -0.000000346 -0.000000345 17 6 -0.000000060 0.000001146 0.000000033 18 6 0.000000011 -0.000000738 -0.000000684 19 6 0.000000039 -0.000000172 -0.000000358 20 6 -0.000000075 0.000001369 -0.000000030 21 6 0.000000062 -0.000000829 0.000001841 22 6 0.000000095 -0.000001586 -0.000000972 23 6 -0.000000075 0.000000690 -0.000000194 24 6 -0.000000046 -0.000000344 -0.000000511 25 6 -0.000000124 0.000000270 0.000002642 26 6 0.000000139 -0.000000807 -0.000000613 27 6 0.000000038 0.000000551 -0.000000180 28 6 0.000000100 -0.000000346 -0.000000659 29 6 0.000000124 0.000000896 0.000000239 30 6 0.000000155 0.000000473 -0.000000083 31 6 -0.000000600 0.000000611 0.000000455 32 1 0.000000050 -0.000000707 -0.000001220 33 1 0.000000019 -0.000000745 0.000000790 34 1 0.000000089 -0.000001309 0.000000397 35 1 -0.000000056 0.000001103 -0.000001385 36 1 -0.000000048 0.000000867 -0.000001673 37 1 -0.000000009 0.000000354 -0.000002270 38 1 -0.000000041 0.000000880 0.000000889 39 1 -0.000000106 0.000001672 0.000000173 40 1 0.000000049 -0.000000697 -0.000000519 41 1 -0.000000128 0.000002049 0.000000063 42 1 0.000000083 -0.000001529 0.000001622 43 1 0.000000133 -0.000002156 -0.000000917 44 1 -0.000000052 0.000000756 0.000003115 45 1 0.000000089 -0.000001513 -0.000000908 46 1 -0.000000057 0.000000919 0.000000029 47 1 -0.000000018 -0.000000855 -0.000000534 48 1 -0.000000132 0.000001571 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000062 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= -8.46D-11 DEPred=-3.75D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.16918196D-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: 0.61637 0.38363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 -0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 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0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24954 0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 -0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 0.00000 -0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 -0.00000 0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 -0.00000 -0.00000 -0.00000 3.12238 D5 -2.82995 -0.00000 0.00000 -0.00000 -0.00000 -2.82995 D6 -0.74460 0.00000 0.00000 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0.00000 -0.00188 D25 3.13401 0.00000 -0.00000 0.00000 0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 -0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90487 0.00000 -0.00000 0.00000 0.00000 -0.90487 D31 1.26214 -0.00000 -0.00000 0.00000 0.00000 1.26214 D32 -2.97465 0.00000 -0.00000 0.00000 0.00000 -2.97465 D33 -2.97529 -0.00000 -0.00000 0.00000 0.00000 -2.97529 D34 -0.80828 -0.00000 -0.00000 0.00000 0.00000 -0.80828 D35 1.23811 0.00000 -0.00000 0.00000 0.00000 1.23811 D36 1.19094 0.00000 -0.00000 0.00000 0.00000 1.19094 D37 -2.92524 -0.00000 -0.00000 0.00000 0.00000 -2.92524 D38 -0.87884 0.00000 -0.00000 0.00000 0.00000 -0.87884 D39 1.23647 0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84736 0.00000 0.00000 0.00000 0.00000 -0.84736 D41 -2.95359 -0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99251 D43 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0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92871 D64 -1.21801 0.00000 -0.00000 0.00000 0.00000 -1.21801 D65 -2.17721 0.00000 -0.00000 0.00000 0.00000 -2.17721 D66 0.95926 0.00000 -0.00000 0.00000 0.00000 0.95926 D67 -0.10618 0.00000 -0.00000 0.00000 0.00000 -0.10618 D68 3.03029 -0.00000 -0.00000 0.00000 0.00000 3.03029 D69 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D70 3.13350 0.00000 -0.00000 0.00000 -0.00000 3.13350 D71 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 -0.00000 0.00000 -0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 -0.00000 0.00000 0.01398 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 -0.00000 0.00000 0.00000 -3.13084 D77 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 D79 0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D86 -3.12284 0.00000 0.00000 0.00000 0.00000 -3.12284 D87 3.13061 -0.00000 -0.00000 -0.00000 -0.00000 3.13061 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00370 D89 -2.93285 0.00000 0.00001 0.00000 0.00002 -2.93283 D90 0.21058 0.00000 0.00001 0.00000 0.00002 0.21059 D91 0.22433 0.00000 0.00001 0.00000 0.00002 0.22434 D92 -2.91543 0.00000 0.00001 0.00000 0.00002 -2.91542 D93 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.01000 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13473 0.00000 -0.00000 0.00000 -0.00000 3.13473 D109 -0.00495 0.00000 -0.00000 0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01219 -0.00000 -0.00000 0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D116 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.212997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717571 2.594877 2 9 0 -3.548886 -0.960040 1.777152 3 9 0 -6.994213 -0.946795 -1.385131 4 8 0 -0.814730 0.224326 -1.276502 5 7 0 -2.100906 2.015156 0.698642 6 7 0 1.550645 -1.061458 0.252437 7 7 0 -1.835324 2.723430 -0.423135 8 7 0 -3.641132 3.568931 0.632023 9 7 0 8.615215 1.016001 -1.665443 10 6 0 -1.510279 -0.227863 -0.142804 11 6 0 -0.881164 -1.590424 0.278650 12 6 0 -1.349935 0.812088 0.993761 13 6 0 -2.997592 -0.431980 -0.467430 14 6 0 -0.814171 -2.562920 -0.903271 15 6 0 0.483999 -1.421555 0.894150 16 6 0 -3.942758 -0.784146 0.493867 17 6 0 -3.470349 -0.264295 -1.768847 18 6 0 2.651113 -0.991315 1.079930 19 6 0 -5.287146 -0.962664 0.219552 20 6 0 -4.810677 -0.434022 -2.097302 21 6 0 -3.184582 2.525714 1.303036 22 6 0 2.406360 -1.310021 2.386952 23 6 0 -5.698074 -0.780127 -1.091666 24 6 0 3.944758 -0.575509 0.504435 25 6 0 -2.785582 3.642711 -0.415888 26 6 0 5.143248 -0.716607 1.213956 27 6 0 3.977270 -0.024003 -0.781732 28 6 0 6.345950 -0.307107 0.661159 29 6 0 5.175255 0.386909 -1.344787 30 6 0 6.365644 0.248585 -0.623065 31 6 0 7.609874 0.672949 -1.200408 32 1 0 -1.538166 -2.008865 1.046707 33 1 0 -0.293307 1.071701 1.084132 34 1 0 -1.708881 0.423966 1.946043 35 1 0 -0.148191 -2.172058 -1.673103 36 1 0 -1.807148 -2.710110 -1.334732 37 1 0 -0.434971 -3.531405 -0.568711 38 1 0 -0.996054 1.174842 -1.371528 39 1 0 -2.754126 -0.000374 -2.537218 40 1 0 -5.985245 -1.232237 1.001565 41 1 0 -5.166312 -0.301502 -3.111713 42 1 0 -3.592575 2.113103 2.214384 43 1 0 3.089868 -1.315457 3.222842 44 1 0 -2.856088 4.391340 -1.191461 45 1 0 5.145788 -1.161842 2.202923 46 1 0 3.049062 0.078274 -1.331532 47 1 0 7.270731 -0.420801 1.215273 48 1 0 5.193830 0.815865 -2.340266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442555 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605624 4.266514 6.290416 0.000000 5 N 5.066110 3.480176 6.087669 2.960155 0.000000 6 N 2.560481 5.323558 8.701113 3.096109 4.795673 7 N 5.960102 4.620120 6.403915 2.831143 1.352985 8 N 7.148116 4.672409 5.975269 4.776756 2.188824 9 N 9.352002 12.795373 15.734846 9.471108 11.019186 10 C 3.850975 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368029 2.390864 3.829409 12 C 3.657730 2.930789 6.372650 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418724 2.855214 14 C 3.924684 4.151212 6.406011 2.812124 5.018027 15 C 1.746906 4.154137 7.832252 3.017839 4.304758 16 C 5.227051 1.353844 3.587265 3.733066 3.357148 17 C 6.243280 3.614462 3.609800 2.744717 3.627641 18 C 2.535911 6.239158 9.955441 4.363785 5.636127 19 C 6.532834 2.334024 2.342933 4.863089 4.387376 20 C 7.389346 4.108552 2.353285 4.132158 4.599852 21 C 5.930217 3.536663 5.813591 4.191253 1.341758 22 C 1.716892 5.996608 10.135646 5.113759 5.850012 23 C 7.487795 3.589080 1.339357 4.989002 4.894735 24 C 3.983819 7.610675 11.107177 5.144336 6.580221 25 C 7.092859 5.155325 6.302028 4.038598 2.088036 26 C 4.711249 8.713762 12.414757 6.525736 7.759242 27 C 4.967386 8.004191 11.026743 4.823870 6.579810 28 C 6.084896 9.978955 13.511345 7.437223 8.760347 29 C 6.286409 9.363302 12.242400 5.992580 7.731062 30 C 6.763058 10.272280 13.434860 7.210086 8.749294 31 C 8.194837 11.664066 14.694796 8.436883 9.985347 32 H 2.779297 2.382557 6.067147 3.302696 4.078060 33 H 3.339778 3.899621 7.421167 2.561741 2.075120 34 H 3.325792 2.308597 6.396127 3.350247 2.059509 35 H 4.385402 4.993793 6.960762 2.518774 5.193364 36 H 4.793110 3.972432 5.478820 3.098257 5.152577 37 H 3.834856 4.670273 7.097211 3.840664 5.928394 38 H 5.210811 4.581360 6.362345 0.972311 2.492475 39 H 6.448018 4.490700 4.494592 2.324038 3.867796 40 H 6.939642 2.571278 2.606877 5.834843 5.072023 41 H 8.342154 5.191410 2.595902 4.751922 5.411324 42 H 5.804332 3.104398 5.821565 4.844604 2.128884 43 H 2.454334 6.803631 11.093151 6.153122 6.663985 44 H 8.041779 6.158726 6.757017 4.640946 3.128744 45 H 4.446546 8.707432 12.660963 7.039576 8.054238 46 H 4.890839 7.367153 10.095594 3.866943 5.864750 47 H 6.788565 10.847608 14.509562 8.485270 9.696823 48 H 7.106882 9.825582 12.351827 6.130604 7.992899 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609353 10.661726 12.728466 0.000000 10 C 3.196929 2.982343 4.422277 10.314614 0.000000 11 C 2.488813 4.473507 5.861846 10.037638 1.558840 12 C 3.531728 2.428256 3.602863 10.315870 1.548867 13 C 4.647678 3.362952 4.198837 11.763893 1.535951 14 C 3.030248 5.405441 6.924481 10.114490 2.552522 15 C 1.295840 4.929036 6.479997 8.866221 2.545058 16 C 5.505694 4.193478 4.365701 12.868793 2.575219 17 C 5.470964 3.662070 4.526253 12.153630 2.547002 18 C 1.378657 6.015534 7.783881 6.865632 4.403989 19 C 6.838584 5.090719 4.838889 14.168415 3.864707 20 C 6.810387 4.650276 4.984043 13.510871 3.841248 21 C 6.032739 2.199831 1.321740 12.260763 3.532129 22 C 2.313047 6.492857 7.965934 7.770596 4.786522 23 C 7.377648 5.257631 5.110423 14.436950 4.329314 24 C 2.455896 6.719578 8.645136 5.390218 5.504289 25 C 6.432630 1.322165 1.354816 11.766018 4.084399 26 C 3.735001 7.950747 9.791313 4.831917 6.808016 27 C 2.834489 6.439194 8.540955 4.834573 5.528379 28 C 4.871452 8.791649 10.712904 3.509025 7.897656 29 C 4.217427 7.446945 9.579234 3.511681 6.820489 30 C 5.066254 8.568588 10.617698 2.595390 7.904924 31 C 6.467857 9.696411 11.761362 1.159592 9.225355 32 H 3.327041 4.964207 5.975469 10.936029 2.141888 33 H 2.939770 2.716225 4.201011 9.323360 2.162235 34 H 3.962234 3.304016 3.918041 10.953551 2.197181 35 H 2.797710 5.326786 7.104449 9.325292 2.824357 36 H 4.063487 5.509552 6.830665 11.073343 2.769544 37 H 3.273773 6.411329 7.882639 10.187620 3.500153 38 H 3.758188 2.000487 4.091738 9.617074 1.934365 39 H 5.238237 3.568285 4.854978 11.447922 2.707789 40 H 7.574959 5.907530 5.355618 15.011360 4.726909 41 H 7.550666 5.241579 5.596605 13.919699 4.710246 42 H 6.354510 3.227528 2.150735 12.856393 3.920767 43 H 3.355149 7.339160 8.710680 7.736956 5.802739 44 H 7.158013 2.101002 2.148895 11.966970 4.924218 45 H 4.091396 8.409961 10.102371 5.634197 7.118847 46 H 2.460325 5.628433 7.797367 5.654457 4.721693 47 H 5.835827 9.771939 11.633009 3.488633 8.887504 48 H 4.849664 7.531480 9.719590 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891781 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860582 4.490289 17 C 3.557350 3.645102 1.394742 3.617760 4.905882 18 C 3.671235 4.389541 5.883455 4.290830 2.217206 19 C 4.450871 4.387571 2.448597 4.881502 5.828531 20 C 4.735344 4.804602 2.437983 4.682946 6.160974 21 C 4.826769 2.529446 3.452169 6.031654 5.404314 22 C 3.915531 4.533660 6.174233 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202533 6.524793 24 C 4.936654 5.495328 7.011515 5.345918 3.583926 25 C 5.612031 3.472841 4.080529 6.529461 6.168724 26 C 6.158888 6.674340 8.317533 6.586529 4.723116 27 C 5.213681 5.677194 6.993850 5.423908 4.118820 28 C 7.350129 7.783949 9.412284 7.668342 5.971495 29 C 6.574619 6.944616 8.260495 6.691013 5.503750 30 C 7.530689 7.903279 9.389227 7.715751 6.299608 31 C 8.911128 9.225612 10.690017 9.029046 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175110 2.618515 34 H 2.742824 1.089183 2.866753 4.223812 3.053055 35 H 2.164460 4.178694 3.549733 1.090386 2.748401 36 H 2.171207 4.246976 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726891 38 H 3.222264 2.418970 2.721291 3.771367 3.750351 39 H 3.737025 3.885828 2.128282 3.605531 4.927423 40 H 5.167451 5.066105 3.424095 5.669138 6.472905 41 H 5.614123 5.714870 3.422368 5.378882 7.016230 42 H 4.981459 2.865658 3.744807 6.269330 5.554753 43 H 4.951057 5.404359 7.173270 5.815710 3.496371 44 H 6.468621 4.455866 4.879413 7.253566 7.021090 45 H 6.341188 6.895860 8.601054 6.865316 4.848980 46 H 4.563323 5.029577 6.129361 4.699350 3.712506 47 H 8.288466 8.711197 10.405291 8.628009 6.867631 48 H 7.039496 7.344155 8.494941 7.041109 6.135960 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790905 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490667 4.159601 6.817229 4.214676 4.792340 22 C 6.646173 7.273233 1.367401 8.000520 8.541752 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890282 7.761989 1.475671 9.244409 9.134916 25 C 4.665166 4.190955 7.298584 5.279307 4.852619 26 C 9.114746 9.126651 2.510809 10.480577 10.494041 27 C 8.058028 7.516593 2.481969 9.365525 8.895327 28 C 10.301119 10.112690 3.780916 11.659918 11.493282 29 C 9.374976 8.680459 3.761654 10.664443 10.047838 30 C 10.420039 9.915777 4.270279 11.745835 11.293780 31 C 11.766775 11.134311 5.706051 13.077639 12.501995 32 H 2.754565 3.834606 4.311215 3.979142 4.803566 33 H 4.136552 4.474145 3.595228 5.461187 5.726722 34 H 2.925501 4.168559 4.665053 4.208028 5.167777 35 H 4.584844 3.832161 4.099933 5.608354 4.993945 36 H 3.407924 2.989432 5.353591 4.192822 3.844903 37 H 4.580510 4.618209 4.323654 5.546475 5.574690 38 H 4.000049 2.889829 4.899358 5.051132 4.203158 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387750 4.640376 7.064562 4.038721 5.153858 43 H 7.562236 8.310135 2.211254 8.906097 9.565535 44 H 5.550391 4.731346 8.028789 6.047013 5.284419 45 H 9.255549 9.529867 2.741094 10.621654 10.869813 46 H 7.277458 6.543036 2.667870 8.542938 7.913555 47 H 11.242543 11.149003 4.656680 12.608939 12.527320 48 H 9.698947 8.749929 4.629152 10.934655 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 4.793832 8.835350 0.000000 24 C 7.815551 2.539694 9.776175 0.000000 25 C 2.088440 7.703359 5.338612 7.996115 0.000000 26 C 8.937188 3.036217 11.083961 1.399895 9.193824 27 C 7.882857 3.763265 9.709792 1.399801 7.701610 28 C 9.963329 4.416397 12.180092 2.421224 10.007296 29 C 9.026203 4.946941 10.938708 2.420742 8.650898 30 C 10.005099 5.212042 12.116564 2.794830 9.762579 31 C 11.234779 6.624038 13.387484 4.230628 10.839763 32 H 4.831024 4.224207 4.836038 5.693068 5.969551 33 H 3.243693 3.828595 6.113498 4.583726 3.882215 34 H 2.647357 4.487351 5.156664 5.919528 4.135012 35 H 6.336098 4.873693 5.751238 4.903354 6.507531 36 H 6.022375 5.793516 4.350083 6.404957 6.493069 37 H 6.910317 4.663009 5.961816 5.391752 7.550938 38 H 3.710499 5.645984 5.099923 5.567278 3.194689 39 H 4.616705 7.252119 3.371122 7.379531 4.215815 40 H 4.696466 8.505550 2.160668 9.964105 6.001011 41 H 5.604500 9.412640 2.142998 9.806284 5.337805 42 H 1.080399 6.909036 4.871742 8.183150 3.147900 43 H 7.603222 1.079780 9.804564 2.944163 8.505569 44 H 3.132249 8.544233 5.901773 8.590527 1.080246 45 H 9.154394 2.749598 11.339725 2.161277 9.635795 46 H 7.196474 4.020890 8.792427 2.144873 6.898310 47 H 10.862929 5.081894 13.177290 3.404603 10.968238 48 H 9.294892 5.885233 11.078797 3.404178 8.681319 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807290 6.140269 8.074894 7.518577 8.387755 33 H 5.724599 4.787467 6.794097 6.022771 6.923415 34 H 6.984878 6.322479 8.189364 7.630351 8.475200 35 H 6.201030 4.735833 7.148475 5.915673 7.027955 36 H 7.666672 6.401599 8.731037 7.638428 8.720944 37 H 6.497501 5.640489 7.608520 6.886953 7.780723 38 H 6.924835 5.149664 7.760993 6.221464 7.457396 39 H 8.772275 6.956577 9.650652 8.027887 9.321811 40 H 11.142456 10.192727 12.370534 11.518844 12.544988 41 H 11.187974 9.439857 12.114734 10.513989 11.810249 42 H 9.237030 8.417035 10.346217 9.618851 10.521106 43 H 2.934384 4.300227 4.263925 5.301898 5.288472 44 H 9.791145 8.146036 10.496909 8.975603 10.125504 45 H 1.084572 3.401217 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236407 3.322794 0.000000 34 H 9.838767 2.599349 1.779409 0.000000 35 H 8.276780 3.058763 4.259739 4.719461 0.000000 36 H 10.007169 2.497068 4.737584 4.538235 1.776550 37 H 9.099185 2.478859 4.892907 4.857138 1.774753 38 H 8.622249 4.034567 2.556317 3.475372 3.465770 39 H 10.471528 4.284520 4.507676 4.623011 3.500543 40 H 13.903441 4.514609 6.141099 4.682130 6.489091 41 H 12.955060 5.776763 6.575483 6.169362 5.545279 42 H 11.799564 4.751282 3.639664 2.544306 6.733420 43 H 6.629431 5.160918 4.660309 5.261539 5.932037 44 H 11.106884 6.907166 4.771391 5.186528 7.116381 45 H 4.584849 6.835900 5.985329 7.040402 6.638549 46 H 4.601286 5.572687 4.241906 5.787920 3.924678 47 H 2.673354 8.952487 7.710994 9.048816 8.151688 48 H 2.675251 8.048010 6.473070 8.134706 6.157108 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807087 0.000000 39 H 3.112139 4.660652 2.414701 0.000000 40 H 5.009879 6.209467 6.026410 4.947787 0.000000 41 H 4.499227 6.267752 4.753829 2.497872 4.296041 42 H 6.248788 7.041061 4.525596 5.267590 4.288017 43 H 6.833542 5.631233 6.633595 8.310234 9.343376 44 H 7.179930 8.307798 3.719948 4.594411 6.798942 45 H 7.953329 6.666457 7.480576 9.285827 11.195897 46 H 5.599810 5.074462 4.191304 5.927635 9.422287 47 H 9.703161 8.499194 8.807800 10.712408 13.282507 48 H 7.902992 7.329431 6.275506 7.992186 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055929 0.000000 43 H 10.455582 7.578064 0.000000 44 H 5.572008 4.163240 9.349225 0.000000 45 H 11.632925 9.331902 2.300139 10.314538 0.000000 46 H 8.414609 7.799064 4.763032 7.313888 4.292612 47 H 13.168792 11.199568 4.723384 11.467412 2.457636 48 H 10.448741 9.981412 6.318019 8.882846 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832964 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522821528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101079105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000145 -0.000001722 -0.000001123 2 9 0.000000081 -0.000001212 -0.000000427 3 9 -0.000000065 0.000000889 -0.000000288 4 8 -0.000000128 0.000000827 0.000000230 5 7 -0.000000026 -0.000000338 0.000001450 6 7 -0.000000132 -0.000000162 -0.000000778 7 7 -0.000000126 0.000000155 0.000001991 8 7 -0.000000075 -0.000000375 0.000002687 9 7 -0.000000091 0.000001122 0.000000414 10 6 0.000000029 0.000000066 -0.000000044 11 6 0.000000059 -0.000000224 -0.000000905 12 6 0.000000014 -0.000000647 0.000000688 13 6 -0.000000046 0.000000263 -0.000000093 14 6 -0.000000032 0.000000576 -0.000001604 15 6 0.000000019 -0.000000623 -0.000000929 16 6 0.000000111 -0.000000329 -0.000000360 17 6 -0.000000079 0.000001143 0.000000048 18 6 0.000000162 -0.000000662 -0.000000598 19 6 -0.000000016 -0.000000184 -0.000000330 20 6 -0.000000004 0.000001388 -0.000000053 21 6 0.000000128 -0.000001007 0.000001914 22 6 0.000000065 -0.000001690 -0.000000884 23 6 -0.000000079 0.000000696 -0.000000222 24 6 0.000000027 -0.000000344 -0.000000473 25 6 0.000000144 0.000000235 0.000002532 26 6 0.000000013 -0.000000815 -0.000000573 27 6 -0.000000040 0.000000480 -0.000000136 28 6 0.000000028 -0.000000457 -0.000000294 29 6 -0.000000122 0.000000896 0.000000039 30 6 -0.000000035 0.000000424 -0.000000019 31 6 0.000000089 0.000000840 0.000000128 32 1 0.000000046 -0.000000691 -0.000001228 33 1 0.000000030 -0.000000747 0.000000795 34 1 0.000000097 -0.000001325 0.000000410 35 1 -0.000000067 0.000001096 -0.000001378 36 1 -0.000000040 0.000000870 -0.000001671 37 1 -0.000000018 0.000000368 -0.000002272 38 1 -0.000000037 0.000000891 0.000000894 39 1 -0.000000103 0.000001671 0.000000183 40 1 0.000000036 -0.000000701 -0.000000503 41 1 -0.000000132 0.000002044 0.000000075 42 1 0.000000100 -0.000001489 0.000001604 43 1 0.000000133 -0.000002179 -0.000000941 44 1 -0.000000073 0.000000792 0.000003104 45 1 0.000000096 -0.000001431 -0.000000928 46 1 -0.000000061 0.000000862 -0.000000021 47 1 0.000000065 -0.000000785 -0.000000487 48 1 -0.000000092 0.000001544 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000046 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= 2.96D-11 DEPred=-1.21D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.05229719D-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= 2.30446605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 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-0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.299822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717603 2.594864 2 9 0 -3.548882 -0.960042 1.777150 3 9 0 -6.994219 -0.946782 -1.385121 4 8 0 -0.814734 0.224320 -1.276512 5 7 0 -2.100894 2.015151 0.698643 6 7 0 1.550641 -1.061462 0.252432 7 7 0 -1.835320 2.723423 -0.423137 8 7 0 -3.641098 3.568950 0.632053 9 7 0 8.615207 1.016025 -1.665433 10 6 0 -1.510279 -0.227868 -0.142813 11 6 0 -0.881167 -1.590433 0.278636 12 6 0 -1.349927 0.812079 0.993755 13 6 0 -2.997594 -0.431981 -0.467433 14 6 0 -0.814175 -2.562924 -0.903288 15 6 0 0.483995 -1.421569 0.894140 16 6 0 -3.942757 -0.784144 0.493867 17 6 0 -3.470355 -0.264293 -1.768848 18 6 0 2.651108 -0.991325 1.079927 19 6 0 -5.287147 -0.962659 0.219557 20 6 0 -4.810684 -0.434015 -2.097298 21 6 0 -3.184552 2.525725 1.303056 22 6 0 2.406354 -1.310049 2.386945 23 6 0 -5.698079 -0.780119 -1.091660 24 6 0 3.944752 -0.575509 0.504437 25 6 0 -2.785565 3.642718 -0.415873 26 6 0 5.143235 -0.716547 1.213983 27 6 0 3.977272 -0.024055 -0.781753 28 6 0 6.345936 -0.307042 0.661187 29 6 0 5.175257 0.386861 -1.344805 30 6 0 6.365637 0.248596 -0.623059 31 6 0 7.609866 0.672966 -1.200401 32 1 0 -1.538171 -2.008875 1.046691 33 1 0 -0.293298 1.071687 1.084123 34 1 0 -1.708871 0.423955 1.946036 35 1 0 -0.148195 -2.172060 -1.673118 36 1 0 -1.807152 -2.710111 -1.334750 37 1 0 -0.434977 -3.531410 -0.568731 38 1 0 -0.996056 1.174837 -1.371536 39 1 0 -2.754134 -0.000373 -2.537221 40 1 0 -5.985244 -1.232230 1.001572 41 1 0 -5.166323 -0.301493 -3.111708 42 1 0 -3.592537 2.113117 2.214410 43 1 0 3.089861 -1.315500 3.222835 44 1 0 -2.856072 4.391350 -1.191444 45 1 0 5.145771 -1.161737 2.202970 46 1 0 3.049071 0.078178 -1.331571 47 1 0 7.270710 -0.420689 1.215322 48 1 0 5.193836 0.815776 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605633 4.266513 6.290415 0.000000 5 N 5.066115 3.480176 6.087672 2.960156 0.000000 6 N 2.560480 5.323550 8.701113 3.096111 4.795661 7 N 5.960111 4.620116 6.403910 2.831141 1.352985 8 N 7.148118 4.672421 5.975303 4.776767 2.188824 9 N 9.352005 12.795361 15.734846 9.471105 11.019162 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124042 6.368028 2.390864 3.829409 12 C 3.657735 2.930789 6.372651 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855215 14 C 3.924680 4.151217 6.406015 2.812122 5.018028 15 C 1.746907 4.154132 7.832250 3.017843 4.304755 16 C 5.227047 1.353844 3.587265 3.733065 3.357149 17 C 6.243280 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239149 9.955440 4.363790 5.636116 19 C 6.532828 2.334025 2.342934 4.863088 4.387377 20 C 7.389343 4.108552 2.353286 4.132157 4.599855 21 C 5.930217 3.536675 5.813618 4.191262 1.341758 22 C 1.716892 5.996598 10.135641 5.113767 5.850010 23 C 7.487790 3.589080 1.339357 4.989001 4.894737 24 C 3.983820 7.610665 11.107177 5.144338 6.580204 25 C 7.092865 5.155328 6.302041 4.038604 2.088036 26 C 4.711249 8.713744 12.414755 6.525733 7.759199 27 C 4.967388 8.004189 11.026745 4.823877 6.579821 28 C 6.084898 9.978938 13.511343 7.437218 8.760304 29 C 6.286412 9.363298 12.242401 5.992584 7.731066 30 C 6.763060 10.272269 13.434859 7.210084 8.749273 31 C 8.194840 11.664055 14.694796 8.436881 9.985324 32 H 2.779296 2.382557 6.067142 3.302696 4.078061 33 H 3.339787 3.899620 7.421167 2.561742 2.075120 34 H 3.325794 2.308595 6.396127 3.350247 2.059509 35 H 4.385400 4.993797 6.960769 2.518772 5.193364 36 H 4.793107 3.972441 5.478826 3.098253 5.152579 37 H 3.834849 4.670278 7.097215 3.840662 5.928395 38 H 5.210820 4.581359 6.362344 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324037 3.867799 40 H 6.939633 2.571278 2.606878 5.834842 5.072023 41 H 8.342153 5.191410 2.595902 4.751921 5.411327 42 H 5.804327 3.104417 5.821601 4.844613 2.128883 43 H 2.454333 6.803621 11.093146 6.153132 6.663987 44 H 8.041787 6.158728 6.757028 4.640952 3.128744 45 H 4.446547 8.707410 12.660963 7.039572 8.054178 46 H 4.890842 7.367158 10.095597 3.866959 5.864791 47 H 6.788565 10.847586 14.509559 8.485262 9.696765 48 H 7.106885 9.825582 12.351829 6.130610 7.992921 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661708 12.728427 0.000000 10 C 3.196925 2.982341 4.422288 10.314606 0.000000 11 C 2.488813 4.473505 5.861855 10.037637 1.558840 12 C 3.531715 2.428256 3.602864 10.315850 1.548867 13 C 4.647677 3.362947 4.198858 11.763888 1.535951 14 C 3.030253 5.405437 6.924496 10.114493 2.552522 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505690 4.193473 4.365721 12.868786 2.575219 17 C 5.470965 3.662065 4.526282 12.153630 2.547002 18 C 1.378657 6.015529 7.783865 6.865633 4.403987 19 C 6.838581 5.090713 4.838916 14.168409 3.864707 20 C 6.810388 4.650271 4.984077 13.510872 3.841248 21 C 6.032725 2.199830 1.321740 12.260727 3.532138 22 C 2.313047 6.492863 7.965925 7.770601 4.786523 23 C 7.377647 5.257626 5.110456 14.436949 4.329314 24 C 2.455896 6.719568 8.645111 5.390219 5.504285 25 C 6.432622 1.322165 1.354816 11.765989 4.084404 26 C 3.735007 7.950710 9.791253 4.831918 6.808006 27 C 2.834482 6.439213 8.540965 4.834573 5.528381 28 C 4.871456 8.791611 10.712843 3.509025 7.897645 29 C 4.217421 7.446958 9.579236 3.511681 6.820489 30 C 5.066253 8.568573 10.617665 2.595390 7.904917 31 C 6.467857 9.696394 11.761326 1.159592 9.225348 32 H 3.327041 4.964205 5.975479 10.936029 2.141887 33 H 2.939753 2.716229 4.201006 9.323337 2.162234 34 H 3.962219 3.304016 3.918040 10.953531 2.197181 35 H 2.797716 5.326782 7.104462 9.325296 2.824357 36 H 4.063492 5.509548 6.830686 11.073346 2.769544 37 H 3.273780 6.411326 7.882652 10.187627 3.500153 38 H 3.758187 2.000486 4.091747 9.617066 1.934365 39 H 5.238240 3.568281 4.855004 11.447925 2.707789 40 H 7.574955 5.907525 5.355641 15.011353 4.726909 41 H 7.550669 5.241575 5.596641 13.919703 4.710246 42 H 6.354493 3.227528 2.150735 12.856352 3.920778 43 H 3.355150 7.339171 8.710672 7.736965 5.802742 44 H 7.158006 2.101002 2.148895 11.966943 4.924222 45 H 4.091407 8.409908 10.102289 5.634196 7.118835 46 H 2.460312 5.628486 7.797414 5.654458 4.721703 47 H 5.835832 9.771887 11.632926 3.488634 8.887490 48 H 4.849656 7.531512 9.719615 3.493040 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867121 2.493729 0.000000 16 C 3.173288 3.085544 1.393359 3.860587 4.490286 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389530 5.883454 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828529 20 C 4.735343 4.804602 2.437983 4.682948 6.160974 21 C 4.826776 2.529446 3.452188 6.031666 5.404311 22 C 3.915530 4.533658 6.174231 4.771492 2.436466 23 C 5.073161 5.078432 2.793471 5.202538 6.524791 24 C 4.936654 5.495313 7.011513 5.345923 3.583926 25 C 5.612035 3.472841 4.080537 6.529468 6.168724 26 C 6.158894 6.674305 8.317526 6.586552 4.723121 27 C 5.213674 5.677200 6.993851 5.423890 4.118815 28 C 7.350133 7.783915 9.412276 7.668362 5.971498 29 C 6.574612 6.944617 8.260495 6.690998 5.503747 30 C 7.530688 7.903261 9.389223 7.715755 6.299608 31 C 8.911126 9.225593 10.690012 9.029049 7.717008 32 H 1.093918 2.827723 2.628513 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175106 2.618511 34 H 2.742823 1.089183 2.866752 4.223811 3.053049 35 H 2.164460 4.178691 3.549737 1.090386 2.748402 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726891 38 H 3.222264 2.418971 2.721290 3.771365 3.750355 39 H 3.737024 3.885829 2.128282 3.605530 4.927425 40 H 5.167450 5.066105 3.424094 5.669144 6.472901 41 H 5.614122 5.714871 3.422368 5.378884 7.016230 42 H 4.981468 2.865658 3.744830 6.269345 5.554748 43 H 4.951056 5.404360 7.173269 5.815707 3.496371 44 H 6.468625 4.455867 4.879420 7.253572 7.021092 45 H 6.341201 6.895814 8.601046 6.865356 4.848990 46 H 4.563310 5.029606 6.129368 4.699310 3.712498 47 H 8.288473 8.711154 10.405281 8.628038 6.867636 48 H 7.039485 7.344167 8.494944 7.041081 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623100 6.790907 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755000 1.390384 8.129189 2.423695 0.000000 21 C 3.490686 4.159624 6.817211 4.214699 4.792366 22 C 6.646167 7.273234 1.367401 8.000513 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761991 1.475671 9.244404 9.134918 25 C 4.665172 4.190968 7.298574 5.279316 4.852634 26 C 9.114735 9.126651 2.510810 10.480569 10.494042 27 C 8.058027 7.516596 2.481969 9.365525 8.895330 28 C 10.301108 10.112689 3.780917 11.659910 11.493282 29 C 9.374975 8.680462 3.761655 10.664442 10.047841 30 C 10.420033 9.915777 4.270280 11.745830 11.293782 31 C 11.766768 11.134311 5.706053 13.077633 12.501996 32 H 2.754562 3.834601 4.311215 3.979138 4.803561 33 H 4.136552 4.474145 3.595214 5.461187 5.726723 34 H 2.925499 4.168559 4.665039 4.208027 5.167777 35 H 4.584849 3.832166 4.099938 5.608360 4.993950 36 H 3.407932 2.989434 5.353594 4.192830 3.844906 37 H 4.580514 4.618210 4.323660 5.546480 5.574692 38 H 4.000048 2.889828 4.899361 5.051131 4.203157 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387778 4.640404 7.064539 4.038754 5.153891 43 H 7.562230 8.310137 2.211255 8.906090 9.565535 44 H 5.550396 4.731358 8.028782 6.047020 5.284433 45 H 9.255537 9.529868 2.741096 10.621645 10.869816 46 H 7.277464 6.543043 2.667870 8.542942 7.913560 47 H 11.242529 11.149001 4.656681 12.608928 12.527319 48 H 9.698948 8.749933 4.629152 10.934657 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793858 8.835347 0.000000 24 C 7.815525 2.539695 9.776174 0.000000 25 C 2.088440 7.703358 5.338625 7.996098 0.000000 26 C 8.937131 3.036215 11.083958 1.399895 9.193775 27 C 7.882863 3.763271 9.709793 1.399801 7.701627 28 C 9.963271 4.416397 12.180089 2.421224 10.007246 29 C 9.026202 4.946947 10.938709 2.420743 8.650907 30 C 10.005067 5.212046 12.116563 2.794831 9.762556 31 C 11.234744 6.624042 13.387482 4.230629 10.839737 32 H 4.831033 4.224206 4.836033 5.693069 5.969555 33 H 3.243687 3.828595 6.113499 4.583707 3.882214 34 H 2.647356 4.487344 5.156663 5.919510 4.135012 35 H 6.336108 4.873694 5.751244 4.903360 6.507537 36 H 6.022393 5.793515 4.350089 6.404962 6.493078 37 H 6.910328 4.663006 5.961820 5.391759 7.550944 38 H 3.710506 5.645993 5.099922 5.567277 3.194694 39 H 4.616725 7.252124 3.371122 7.379535 4.215829 40 H 4.696487 8.505541 2.160668 9.964098 6.001018 41 H 5.604526 9.412641 2.142998 9.806288 5.337821 42 H 1.080399 6.909018 4.871777 8.183120 3.147900 43 H 7.603211 1.079780 9.804559 2.944166 8.505572 44 H 3.132249 8.544235 5.901784 8.590513 1.080246 45 H 9.154317 2.749591 11.339722 2.161278 9.635726 46 H 7.196513 4.020898 8.792432 2.144873 6.898364 47 H 10.862853 5.081891 13.177285 3.404603 10.968170 48 H 9.294911 5.885240 11.078799 3.404178 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724556 4.787475 6.794056 6.022771 6.923393 34 H 6.984841 6.322481 8.189329 7.630349 8.475181 35 H 6.201056 4.735814 7.148497 5.915657 7.027959 36 H 7.666695 6.401582 8.731056 7.638414 8.720948 37 H 6.497536 5.640466 7.608550 6.886934 7.780730 38 H 6.924820 5.149677 7.760978 6.221472 7.457390 39 H 8.772278 6.956583 9.650654 8.027891 9.321814 40 H 11.142445 10.192725 12.370523 11.518842 12.544981 41 H 11.187978 9.439862 12.114738 10.513993 11.810253 42 H 9.236967 8.417036 10.346154 9.618845 10.521069 43 H 2.934379 4.300239 4.263925 5.301910 5.288480 44 H 9.791098 8.146057 10.496860 8.975617 10.125482 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236385 3.322795 0.000000 34 H 9.838747 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259734 4.719459 0.000000 36 H 10.007172 2.497067 4.737583 4.538236 1.776550 37 H 9.099192 2.478859 4.892904 4.857137 1.774753 38 H 8.622242 4.034567 2.556320 3.475373 3.465767 39 H 10.471531 4.284516 4.507677 4.623011 3.500546 40 H 13.903434 4.514606 6.141098 4.682129 6.489098 41 H 12.955063 5.776757 6.575484 6.169362 5.545284 42 H 11.799525 4.751294 3.639656 2.544305 6.733432 43 H 6.629439 5.160916 4.660313 5.261535 5.932036 44 H 11.106859 6.907169 4.771391 5.186528 7.116387 45 H 4.584848 6.835913 5.985272 7.040352 6.638591 46 H 4.601286 5.572675 4.241942 5.787943 3.924631 47 H 2.673355 8.952495 7.710942 9.048771 8.151720 48 H 2.675252 8.048000 6.473085 8.134715 6.157077 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807085 0.000000 39 H 3.112136 4.660651 2.414700 0.000000 40 H 5.009888 6.209472 6.026409 4.947787 0.000000 41 H 4.499228 6.267754 4.753827 2.497872 4.296042 42 H 6.248812 7.041075 4.525603 5.267613 4.288049 43 H 6.833539 5.631227 6.633607 8.310240 9.343365 44 H 7.179939 8.307804 3.719953 4.594425 6.798947 45 H 7.953368 6.666516 7.480556 9.285832 11.195884 46 H 5.599773 5.074410 4.191337 5.927642 9.422291 47 H 9.703190 8.499238 8.807778 10.712411 13.282492 48 H 7.902964 7.329395 6.275523 7.992190 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055962 0.000000 43 H 10.455583 7.578046 0.000000 44 H 5.572024 4.163240 9.349231 0.000000 45 H 11.632932 9.331818 2.300117 10.314471 0.000000 46 H 8.414614 7.799096 4.763047 7.313946 4.292613 47 H 13.168796 11.199486 4.723378 11.467343 2.457634 48 H 10.448744 9.981425 6.318034 8.882884 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520484635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098742811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1604 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000113 -0.000001911 -0.000001273 2 9 0.000000049 -0.000001201 -0.000000501 3 9 -0.000000018 0.000000895 -0.000000248 4 8 0.000000044 0.000000843 0.000000193 5 7 0.000000105 -0.000000550 0.000001649 6 7 0.000000166 -0.000000141 -0.000000750 7 7 0.000000002 0.000000377 0.000001904 8 7 -0.000000056 -0.000000643 0.000002438 9 7 -0.000000066 0.000001078 0.000000351 10 6 -0.000000052 0.000000058 0.000000045 11 6 -0.000000012 -0.000000176 -0.000000940 12 6 -0.000000050 -0.000000645 0.000000629 13 6 -0.000000006 0.000000281 -0.000000290 14 6 -0.000000019 0.000000531 -0.000001674 15 6 -0.000000031 -0.000000572 -0.000000658 16 6 -0.000000133 -0.000000427 -0.000000123 17 6 -0.000000066 0.000001153 0.000000024 18 6 -0.000000061 -0.000000941 -0.000000797 19 6 0.000000153 -0.000000157 -0.000000273 20 6 -0.000000150 0.000001350 0.000000012 21 6 0.000000077 -0.000000908 0.000002009 22 6 0.000000101 -0.000001377 -0.000000793 23 6 -0.000000068 0.000000716 -0.000000355 24 6 0.000000073 -0.000000360 -0.000000475 25 6 0.000000006 0.000000415 0.000002609 26 6 0.000000160 -0.000000783 -0.000000591 27 6 -0.000000038 0.000000581 -0.000000214 28 6 -0.000000006 -0.000000474 -0.000000314 29 6 -0.000000091 0.000000869 0.000000149 30 6 -0.000000046 0.000000390 -0.000000123 31 6 -0.000000071 0.000000883 0.000000311 32 1 0.000000076 -0.000000715 -0.000001222 33 1 0.000000044 -0.000000738 0.000000770 34 1 0.000000094 -0.000001293 0.000000411 35 1 -0.000000063 0.000001111 -0.000001366 36 1 -0.000000044 0.000000888 -0.000001662 37 1 -0.000000037 0.000000373 -0.000002248 38 1 -0.000000081 0.000000884 0.000000910 39 1 -0.000000084 0.000001667 0.000000204 40 1 0.000000018 -0.000000698 -0.000000523 41 1 -0.000000135 0.000002043 0.000000064 42 1 0.000000094 -0.000001455 0.000001651 43 1 0.000000153 -0.000002116 -0.000000953 44 1 -0.000000053 0.000000755 0.000003092 45 1 0.000000076 -0.000001498 -0.000000934 46 1 -0.000000031 0.000000879 0.000000010 47 1 0.000000062 -0.000000814 -0.000000522 48 1 -0.000000098 0.000001569 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000864 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 0.000000038 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= -4.46D-11 DEPred=-2.30D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.36078101D-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= 2.30446611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 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-0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000015 0.000004 NO Predicted change in Energy=-7.319030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717593 2.594869 2 9 0 -3.548883 -0.960036 1.777152 3 9 0 -6.994217 -0.946781 -1.385123 4 8 0 -0.814731 0.224322 -1.276508 5 7 0 -2.100896 2.015153 0.698643 6 7 0 1.550643 -1.061463 0.252433 7 7 0 -1.835320 2.723426 -0.423135 8 7 0 -3.641118 3.568933 0.632037 9 7 0 8.615209 1.016020 -1.665435 10 6 0 -1.510278 -0.227866 -0.142809 11 6 0 -0.881166 -1.590430 0.278642 12 6 0 -1.349927 0.812083 0.993758 13 6 0 -2.997593 -0.431979 -0.467431 14 6 0 -0.814174 -2.562924 -0.903281 15 6 0 0.483997 -1.421565 0.894144 16 6 0 -3.942757 -0.784141 0.493868 17 6 0 -3.470352 -0.264294 -1.768848 18 6 0 2.651111 -0.991323 1.079928 19 6 0 -5.287146 -0.962655 0.219556 20 6 0 -4.810681 -0.434016 -2.097299 21 6 0 -3.184566 2.525715 1.303046 22 6 0 2.406357 -1.310038 2.386947 23 6 0 -5.698076 -0.780118 -1.091661 24 6 0 3.944755 -0.575511 0.504436 25 6 0 -2.785576 3.642711 -0.415882 26 6 0 5.143240 -0.716573 1.213971 27 6 0 3.977271 -0.024034 -0.781744 28 6 0 6.345942 -0.307068 0.661176 29 6 0 5.175256 0.386882 -1.344797 30 6 0 6.365640 0.248593 -0.623061 31 6 0 7.609868 0.672963 -1.200402 32 1 0 -1.538170 -2.008870 1.046698 33 1 0 -0.293299 1.071693 1.084124 34 1 0 -1.708869 0.423960 1.946040 35 1 0 -0.148192 -2.172062 -1.673111 36 1 0 -1.807151 -2.710109 -1.334744 37 1 0 -0.434978 -3.531410 -0.568722 38 1 0 -0.996054 1.174838 -1.371533 39 1 0 -2.754129 -0.000375 -2.537220 40 1 0 -5.985245 -1.232225 1.001570 41 1 0 -5.166318 -0.301496 -3.111710 42 1 0 -3.592554 2.113105 2.214397 43 1 0 3.089864 -1.315482 3.222838 44 1 0 -2.856084 4.391340 -1.191454 45 1 0 5.145778 -1.161784 2.202949 46 1 0 3.049067 0.078217 -1.331555 47 1 0 7.270719 -0.420735 1.215301 48 1 0 5.193833 0.815816 -2.340286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605630 4.266513 6.290415 0.000000 5 N 5.066114 3.480172 6.087670 2.960156 0.000000 6 N 2.560480 5.323554 8.701113 3.096110 4.795666 7 N 5.960108 4.620114 6.403909 2.831143 1.352985 8 N 7.148118 4.672404 5.975273 4.776760 2.188824 9 N 9.352004 12.795364 15.734845 9.471104 11.019168 10 C 3.850977 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124043 6.368028 2.390864 3.829409 12 C 3.657734 2.930788 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924681 4.151217 6.406014 2.812123 5.018028 15 C 1.746906 4.154135 7.832251 3.017842 4.304756 16 C 5.227050 1.353844 3.587264 3.733066 3.357146 17 C 6.243280 3.614462 3.609800 2.744716 3.627644 18 C 2.535911 6.239152 9.955440 4.363787 5.636120 19 C 6.532831 2.334024 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353286 4.132157 4.599854 21 C 5.930217 3.536660 5.813598 4.191256 1.341758 22 C 1.716892 5.996602 10.135643 5.113763 5.850009 23 C 7.487793 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610669 11.107177 5.144336 6.580209 25 C 7.092864 5.155319 6.302025 4.038600 2.088036 26 C 4.711249 8.713751 12.414755 6.525733 7.759215 27 C 4.967387 8.004189 11.026743 4.823873 6.579814 28 C 6.084897 9.978944 13.511343 7.437219 8.760319 29 C 6.286410 9.363298 12.242399 5.992581 7.731061 30 C 6.763059 10.272272 13.434858 7.210083 8.749278 31 C 8.194838 11.664058 14.694795 8.436880 9.985329 32 H 2.779297 2.382559 6.067144 3.302696 4.078060 33 H 3.339786 3.899620 7.421167 2.561740 2.075120 34 H 3.325792 2.308597 6.396130 3.350247 2.059509 35 H 4.385399 4.993798 6.960769 2.518774 5.193365 36 H 4.793108 3.972440 5.478824 3.098253 5.152577 37 H 3.834852 4.670278 7.097212 3.840663 5.928394 38 H 5.210817 4.581358 6.362343 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867800 40 H 6.939638 2.571278 2.606877 5.834842 5.072020 41 H 8.342153 5.191410 2.595902 4.751922 5.411327 42 H 5.804329 3.104397 5.821577 4.844607 2.128883 43 H 2.454333 6.803625 11.093148 6.153127 6.663984 44 H 8.041786 6.158719 6.757010 4.640948 3.128744 45 H 4.446546 8.707419 12.660962 7.039573 8.054201 46 H 4.890841 7.367155 10.095595 3.866951 5.864772 47 H 6.788565 10.847595 14.509559 8.485264 9.696786 48 H 7.106884 9.825580 12.351827 6.130606 7.992908 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609353 10.661712 12.728444 0.000000 10 C 3.196926 2.982342 4.422279 10.314608 0.000000 11 C 2.488813 4.473506 5.861847 10.037637 1.558840 12 C 3.531719 2.428256 3.602863 10.315854 1.548867 13 C 4.647677 3.362949 4.198840 11.763889 1.535951 14 C 3.030251 5.405439 6.924484 10.114494 2.552522 15 C 1.295840 4.929037 6.479996 8.866221 2.545058 16 C 5.505692 4.193473 4.365700 12.868787 2.575219 17 C 5.470964 3.662068 4.526261 12.153628 2.547002 18 C 1.378657 6.015532 7.783873 6.865633 4.403987 19 C 6.838582 5.090712 4.838889 14.168410 3.864707 20 C 6.810387 4.650273 4.984051 13.510871 3.841248 21 C 6.032730 2.199831 1.321740 12.260740 3.532131 22 C 2.313047 6.492860 7.965929 7.770598 4.786522 23 C 7.377647 5.257626 5.110427 14.436948 4.329314 24 C 2.455896 6.719572 8.645123 5.390218 5.504286 25 C 6.432626 1.322165 1.354816 11.766001 4.084399 26 C 3.735005 7.950725 9.791280 4.831918 6.808010 27 C 2.834485 6.439204 8.540962 4.834573 5.528379 28 C 4.871454 8.791625 10.712870 3.509025 7.897648 29 C 4.217424 7.446951 9.579236 3.511681 6.820488 30 C 5.066254 8.568577 10.617679 2.595390 7.904918 31 C 6.467857 9.696398 11.761342 1.159592 9.225349 32 H 3.327041 4.964206 5.975469 10.936029 2.141887 33 H 2.939759 2.716226 4.201010 9.323341 2.162234 34 H 3.962222 3.304016 3.918041 10.953533 2.197181 35 H 2.797712 5.326786 7.104453 9.325295 2.824358 36 H 4.063489 5.509549 6.830669 11.073345 2.769543 37 H 3.273779 6.411328 7.882641 10.187629 3.500153 38 H 3.758188 2.000488 4.091741 9.617068 1.934365 39 H 5.238238 3.568285 4.854987 11.447922 2.707789 40 H 7.574957 5.907524 5.355615 15.011355 4.726909 41 H 7.550667 5.241577 5.596615 13.919700 4.710246 42 H 6.354499 3.227528 2.150735 12.856367 3.920770 43 H 3.355149 7.339165 8.710676 7.736960 5.802740 44 H 7.158011 2.101002 2.148895 11.966955 4.924218 45 H 4.091402 8.409930 10.102326 5.634197 7.118839 46 H 2.460318 5.628463 7.797394 5.654458 4.721698 47 H 5.835830 9.771908 11.632963 3.488633 8.887495 48 H 4.849660 7.531497 9.719604 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389533 5.883454 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828530 20 C 4.735343 4.804603 2.437983 4.682947 6.160974 21 C 4.826770 2.529446 3.452174 6.031657 5.404311 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073161 5.078433 2.793470 5.202537 6.524792 24 C 4.936654 5.495317 7.011513 5.345922 3.583926 25 C 5.612032 3.472841 4.080528 6.529462 6.168724 26 C 6.158891 6.674317 8.317528 6.586543 4.723119 27 C 5.213677 5.677194 6.993849 5.423898 4.118817 28 C 7.350132 7.783926 9.412279 7.668355 5.971497 29 C 6.574615 6.944613 8.260494 6.691006 5.503748 30 C 7.530688 7.903265 9.389223 7.715755 6.299608 31 C 8.911127 9.225596 10.690013 9.029049 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742823 1.089183 2.866755 4.223812 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750354 39 H 3.737023 3.885830 2.128281 3.605528 4.927423 40 H 5.167451 5.066105 3.424095 5.669144 6.472903 41 H 5.614122 5.714872 3.422368 5.378882 7.016230 42 H 4.981460 2.865658 3.744814 6.269334 5.554748 43 H 4.951057 5.404357 7.173269 5.815709 3.496371 44 H 6.468621 4.455866 4.879410 7.253567 7.021092 45 H 6.341195 6.895831 8.601049 6.865340 4.848986 46 H 4.563316 5.029591 6.129364 4.699327 3.712501 47 H 8.288470 8.711168 10.405284 8.628027 6.867634 48 H 7.039490 7.344158 8.494941 7.041094 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490669 4.159610 6.817218 4.214679 4.792349 22 C 6.646169 7.273233 1.367401 8.000516 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890278 7.761989 1.475671 9.244406 9.134916 25 C 4.665161 4.190957 7.298580 5.279302 4.852620 26 C 9.114739 9.126650 2.510810 10.480572 10.494041 27 C 8.058027 7.516594 2.481969 9.365524 8.895328 28 C 10.301112 10.112688 3.780917 11.659912 11.493282 29 C 9.374974 8.680460 3.761655 10.664441 10.047839 30 C 10.420034 9.915776 4.270280 11.745831 11.293780 31 C 11.766769 11.134310 5.706052 13.077634 12.501995 32 H 2.754564 3.834602 4.311215 3.979140 4.803562 33 H 4.136552 4.474145 3.595218 5.461187 5.726723 34 H 2.925502 4.168561 4.665041 4.208030 5.167780 35 H 4.584850 3.832165 4.099934 5.608360 4.993950 36 H 3.407930 2.989431 5.353593 4.192829 3.844903 37 H 4.580513 4.618208 4.323659 5.546478 5.574690 38 H 4.000047 2.889828 4.899360 5.051130 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387756 4.640387 7.064548 4.038729 5.153871 43 H 7.562232 8.310135 2.211255 8.906093 9.565534 44 H 5.550385 4.731346 8.028788 6.047006 5.284418 45 H 9.255541 9.529867 2.741095 10.621649 10.869814 46 H 7.277461 6.543039 2.667870 8.542939 7.913557 47 H 11.242534 11.149001 4.656681 12.608932 12.527319 48 H 9.698947 8.749930 4.629152 10.934655 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793839 8.835348 0.000000 24 C 7.815535 2.539695 9.776174 0.000000 25 C 2.088440 7.703359 5.338609 7.996107 0.000000 26 C 8.937155 3.036216 11.083958 1.399895 9.193797 27 C 7.882860 3.763268 9.709792 1.399801 7.701621 28 C 9.963294 4.416397 12.180090 2.421224 10.007268 29 C 9.026201 4.946944 10.938707 2.420742 8.650904 30 C 10.005079 5.212044 12.116562 2.794831 9.762566 31 C 11.234757 6.624040 13.387482 4.230628 10.839748 32 H 4.831025 4.224207 4.836035 5.693069 5.969550 33 H 3.243692 3.828594 6.113499 4.583712 3.882215 34 H 2.647356 4.487342 5.156666 5.919513 4.135012 35 H 6.336102 4.873692 5.751244 4.903356 6.507534 36 H 6.022380 5.793516 4.350087 6.404960 6.493069 37 H 6.910319 4.663010 5.961818 5.391759 7.550938 38 H 3.710502 5.645989 5.099921 5.567277 3.194691 39 H 4.616714 7.252121 3.371122 7.379532 4.215820 40 H 4.696467 8.505545 2.160668 9.964101 6.001004 41 H 5.604510 9.412640 2.142998 9.806286 5.337808 42 H 1.080399 6.909024 4.871754 8.183131 3.147900 43 H 7.603214 1.079780 9.804561 2.944164 8.505571 44 H 3.132249 8.544236 5.901767 8.590522 1.080246 45 H 9.154349 2.749594 11.339723 2.161278 9.635757 46 H 7.196495 4.020894 8.792429 2.144873 6.898342 47 H 10.862884 5.081892 13.177287 3.404603 10.968200 48 H 9.294901 5.885237 11.078798 3.404178 8.681338 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807294 6.140266 8.074898 7.518574 8.387755 33 H 5.724571 4.787467 6.794069 6.022766 6.923397 34 H 6.984852 6.322475 8.189338 7.630345 8.475183 35 H 6.201044 4.735821 7.148487 5.915664 7.027957 36 H 7.666686 6.401589 8.731049 7.638420 8.720947 37 H 6.497524 5.640479 7.608541 6.886946 7.780731 38 H 6.924826 5.149671 7.760983 6.221468 7.457391 39 H 8.772276 6.956579 9.650652 8.027888 9.321812 40 H 11.142450 10.192725 12.370527 11.518842 12.544983 41 H 11.187976 9.439859 12.114736 10.513990 11.810250 42 H 9.236992 8.417034 10.346179 9.618846 10.521083 43 H 2.934381 4.300233 4.263924 5.301904 5.288475 44 H 9.791121 8.146050 10.496883 8.975613 10.125493 45 H 1.084572 3.401218 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236388 3.322796 0.000000 34 H 9.838749 2.599350 1.779409 0.000000 35 H 8.276782 3.058763 4.259735 4.719459 0.000000 36 H 10.007171 2.497068 4.737583 4.538236 1.776550 37 H 9.099194 2.478858 4.892905 4.857137 1.774753 38 H 8.622243 4.034567 2.556317 3.475373 3.465769 39 H 10.471529 4.284516 4.507676 4.623013 3.500545 40 H 13.903436 4.514609 6.141099 4.682132 6.489098 41 H 12.955061 5.776759 6.575484 6.169365 5.545284 42 H 11.799539 4.751283 3.639662 2.544305 6.733424 43 H 6.629435 5.160917 4.660310 5.261532 5.932036 44 H 11.106871 6.907164 4.771392 5.186528 7.116384 45 H 4.584848 6.835908 5.985294 7.040368 6.638571 46 H 4.601286 5.572680 4.241922 5.787929 3.924651 47 H 2.673354 8.952492 7.710960 9.048784 8.151706 48 H 2.675252 8.048004 6.473073 8.134706 6.157091 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112133 4.660649 2.414700 0.000000 40 H 5.009888 6.209471 6.026408 4.947787 0.000000 41 H 4.499226 6.267751 4.753827 2.497873 4.296041 42 H 6.248796 7.041064 4.525599 5.267601 4.288024 43 H 6.833541 5.631232 6.633601 8.310236 9.343370 44 H 7.179929 8.307799 3.719950 4.594415 6.798933 45 H 7.953352 6.666493 7.480564 9.285828 11.195890 46 H 5.599788 5.074435 4.191322 5.927638 9.422288 47 H 9.703179 8.499224 8.807787 10.712408 13.282498 48 H 7.902976 7.329415 6.275515 7.992187 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055943 0.000000 43 H 10.455582 7.578052 0.000000 44 H 5.572008 4.163240 9.349229 0.000000 45 H 11.632928 9.331853 2.300126 10.314503 0.000000 46 H 8.414611 7.799081 4.763040 7.313923 4.292612 47 H 13.168794 11.199519 4.723380 11.467375 2.457635 48 H 10.448742 9.981417 6.318027 8.882869 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525177546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103435185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2059 124. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000065 -0.000001689 -0.000000919 2 9 0.000000105 -0.000001222 -0.000000360 3 9 -0.000000057 0.000000894 -0.000000293 4 8 -0.000000077 0.000000774 0.000000237 5 7 0.000000001 -0.000000496 0.000001591 6 7 0.000000075 -0.000000098 -0.000000597 7 7 -0.000000034 0.000000187 0.000001739 8 7 0.000000270 -0.000000416 0.000002663 9 7 -0.000000114 0.000001126 0.000000434 10 6 0.000000056 0.000000104 -0.000000090 11 6 -0.000000011 -0.000000242 -0.000001003 12 6 0.000000066 -0.000000749 0.000000620 13 6 0.000000030 0.000000276 0.000000045 14 6 -0.000000031 0.000000611 -0.000001591 15 6 0.000000179 -0.000000649 -0.000001081 16 6 0.000000013 -0.000000350 -0.000000361 17 6 -0.000000144 0.000001165 -0.000000075 18 6 0.000000007 -0.000000611 -0.000000790 19 6 -0.000000093 -0.000000170 -0.000000465 20 6 -0.000000100 0.000001369 -0.000000024 21 6 -0.000000149 -0.000000748 0.000001766 22 6 0.000000166 -0.000001708 -0.000001013 23 6 0.000000029 0.000000688 -0.000000126 24 6 -0.000000006 -0.000000337 -0.000000446 25 6 -0.000000176 0.000000271 0.000002748 26 6 -0.000000120 -0.000000813 -0.000000655 27 6 -0.000000088 0.000000420 0.000000036 28 6 0.000000023 -0.000000461 -0.000000249 29 6 -0.000000176 0.000000886 0.000000007 30 6 -0.000000091 0.000000405 0.000000032 31 6 0.000000226 0.000000861 0.000000037 32 1 0.000000011 -0.000000737 -0.000001170 33 1 0.000000087 -0.000000722 0.000000805 34 1 0.000000053 -0.000001341 0.000000465 35 1 -0.000000064 0.000001099 -0.000001371 36 1 -0.000000064 0.000000870 -0.000001668 37 1 -0.000000007 0.000000355 -0.000002270 38 1 -0.000000049 0.000000935 0.000000894 39 1 -0.000000076 0.000001679 0.000000167 40 1 0.000000071 -0.000000696 -0.000000508 41 1 -0.000000110 0.000002045 0.000000090 42 1 0.000000106 -0.000001518 0.000001628 43 1 0.000000122 -0.000002193 -0.000000938 44 1 -0.000000037 0.000000751 0.000003131 45 1 0.000000110 -0.000001411 -0.000000909 46 1 -0.000000018 0.000000832 -0.000000032 47 1 0.000000090 -0.000000752 -0.000000476 48 1 -0.000000067 0.000001526 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000000862 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 0.000000081 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= 3.23D-11 DEPred=-7.32D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.29992215D-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: 0.22521 0.77479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 -0.00000 0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 -0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 0.00000 2.10615 A73 2.07540 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0.00000 -0.74461 D7 1.37091 0.00000 0.00000 -0.00000 0.00000 1.37091 D8 3.03570 0.00000 0.00001 -0.00000 0.00001 3.03571 D9 0.01153 0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 0.00000 -0.00000 0.00000 -1.03267 D11 1.05083 0.00000 0.00000 -0.00000 0.00000 1.05083 D12 3.11658 -0.00000 0.00000 -0.00000 0.00000 3.11659 D13 1.96418 0.00000 0.00001 -0.00000 0.00001 1.96419 D14 -2.23551 0.00000 0.00001 -0.00000 0.00001 -2.23550 D15 -0.16975 0.00000 0.00001 -0.00000 0.00001 -0.16974 D16 -0.01784 -0.00000 -0.00000 0.00000 -0.00000 -0.01784 D17 3.12836 0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02674 -0.00000 -0.00001 0.00000 -0.00001 -3.02675 D19 0.11945 -0.00000 -0.00001 0.00000 -0.00001 0.11944 D20 -0.00581 -0.00000 0.00000 -0.00000 0.00000 -0.00581 D21 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D22 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00111 D23 -3.12670 0.00000 -0.00000 0.00000 -0.00000 -3.12670 D24 -0.00188 -0.00000 0.00000 -0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D30 -0.90486 -0.00000 0.00000 0.00000 0.00000 -0.90486 D31 1.26215 0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97464 -0.00000 0.00000 0.00000 0.00000 -2.97464 D33 -2.97529 0.00000 0.00000 0.00000 0.00000 -2.97529 D34 -0.80828 0.00000 0.00000 0.00000 0.00000 -0.80827 D35 1.23812 0.00000 0.00000 0.00000 0.00000 1.23812 D36 1.19094 -0.00000 0.00000 0.00000 0.00000 1.19094 D37 -2.92523 0.00000 0.00000 0.00000 0.00000 -2.92523 D38 -0.87884 -0.00000 0.00000 0.00000 0.00000 -0.87884 D39 1.23647 -0.00000 -0.00000 0.00000 -0.00000 1.23647 D40 -0.84735 -0.00000 -0.00000 0.00000 -0.00000 -0.84736 D41 -2.95359 0.00000 -0.00000 0.00000 -0.00000 -2.95359 D42 -2.99251 -0.00000 -0.00000 0.00000 -0.00000 -2.99251 D43 1.20685 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0.00000 -0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 -0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.779276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717603 2.594864 2 9 0 -3.548882 -0.960039 1.777151 3 9 0 -6.994219 -0.946778 -1.385120 4 8 0 -0.814732 0.224320 -1.276512 5 7 0 -2.100893 2.015151 0.698644 6 7 0 1.550642 -1.061464 0.252431 7 7 0 -1.835319 2.723424 -0.423136 8 7 0 -3.641104 3.568942 0.632049 9 7 0 8.615207 1.016027 -1.665432 10 6 0 -1.510278 -0.227868 -0.142812 11 6 0 -0.881167 -1.590433 0.278637 12 6 0 -1.349925 0.812079 0.993756 13 6 0 -2.997594 -0.431980 -0.467432 14 6 0 -0.814175 -2.562925 -0.903288 15 6 0 0.483996 -1.421569 0.894140 16 6 0 -3.942757 -0.784141 0.493868 17 6 0 -3.470354 -0.264292 -1.768848 18 6 0 2.651109 -0.991326 1.079926 19 6 0 -5.287147 -0.962655 0.219558 20 6 0 -4.810684 -0.434014 -2.097298 21 6 0 -3.184555 2.525720 1.303054 22 6 0 2.406355 -1.310048 2.386945 23 6 0 -5.698078 -0.780116 -1.091660 24 6 0 3.944753 -0.575511 0.504436 25 6 0 -2.785568 3.642714 -0.415875 26 6 0 5.143235 -0.716550 1.213982 27 6 0 3.977272 -0.024054 -0.781753 28 6 0 6.345936 -0.307044 0.661187 29 6 0 5.175257 0.386863 -1.344805 30 6 0 6.365638 0.248597 -0.623059 31 6 0 7.609866 0.672968 -1.200400 32 1 0 -1.538171 -2.008874 1.046692 33 1 0 -0.293296 1.071687 1.084122 34 1 0 -1.708867 0.423956 1.946038 35 1 0 -0.148193 -2.172062 -1.673117 36 1 0 -1.807152 -2.710109 -1.334750 37 1 0 -0.434980 -3.531411 -0.568730 38 1 0 -0.996055 1.174837 -1.371536 39 1 0 -2.754132 -0.000374 -2.537221 40 1 0 -5.985244 -1.232225 1.001572 41 1 0 -5.166322 -0.301492 -3.111708 42 1 0 -3.592540 2.113111 2.214407 43 1 0 3.089861 -1.315497 3.222835 44 1 0 -2.856077 4.391345 -1.191446 45 1 0 5.145772 -1.161742 2.202968 46 1 0 3.049071 0.078180 -1.331570 47 1 0 7.270711 -0.420692 1.215320 48 1 0 5.193836 0.815780 -2.340301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066115 3.480173 6.087671 2.960156 0.000000 6 N 2.560480 5.323551 8.701114 3.096111 4.795662 7 N 5.960111 4.620114 6.403908 2.831142 1.352985 8 N 7.148118 4.672411 5.975288 4.776764 2.188824 9 N 9.352005 12.795361 15.734845 9.471104 11.019160 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124043 6.368028 2.390864 3.829409 12 C 3.657735 2.930788 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924681 4.151218 6.406016 2.812122 5.018028 15 C 1.746906 4.154133 7.832251 3.017843 4.304755 16 C 5.227048 1.353844 3.587265 3.733066 3.357147 17 C 6.243280 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239149 9.955440 4.363789 5.636116 19 C 6.532829 2.334024 2.342933 4.863088 4.387376 20 C 7.389344 4.108552 2.353286 4.132157 4.599855 21 C 5.930216 3.536667 5.813609 4.191260 1.341758 22 C 1.716892 5.996599 10.135641 5.113766 5.850008 23 C 7.487791 3.589080 1.339357 4.989001 4.894737 24 C 3.983820 7.610665 11.107177 5.144337 6.580204 25 C 7.092865 5.155322 6.302032 4.038602 2.088036 26 C 4.711249 8.713745 12.414755 6.525732 7.759199 27 C 4.967388 8.004189 11.026744 4.823876 6.579819 28 C 6.084897 9.978938 13.511343 7.437217 8.760303 29 C 6.286412 9.363298 12.242400 5.992583 7.731065 30 C 6.763060 10.272268 13.434859 7.210083 8.749271 31 C 8.194839 11.664055 14.694795 8.436880 9.985322 32 H 2.779296 2.382558 6.067142 3.302696 4.078060 33 H 3.339788 3.899620 7.421167 2.561741 2.075120 34 H 3.325792 2.308596 6.396129 3.350247 2.059509 35 H 4.385399 4.993799 6.960771 2.518773 5.193365 36 H 4.793107 3.972443 5.478827 3.098252 5.152578 37 H 3.834850 4.670279 7.097214 3.840662 5.928395 38 H 5.210820 4.581358 6.362343 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324037 3.867801 40 H 6.939635 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751921 5.411328 42 H 5.804327 3.104407 5.821592 4.844611 2.128883 43 H 2.454333 6.803621 11.093146 6.153130 6.663984 44 H 8.041788 6.158722 6.757017 4.640950 3.128744 45 H 4.446546 8.707411 12.660962 7.039571 8.054179 46 H 4.890842 7.367158 10.095597 3.866958 5.864789 47 H 6.788565 10.847586 14.509558 8.485262 9.696765 48 H 7.106885 9.825582 12.351829 6.130609 7.992919 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609352 10.661707 12.728430 0.000000 10 C 3.196925 2.982341 4.422284 10.314606 0.000000 11 C 2.488813 4.473506 5.861851 10.037637 1.558840 12 C 3.531715 2.428256 3.602863 10.315848 1.548867 13 C 4.647677 3.362947 4.198849 11.763888 1.535951 14 C 3.030253 5.405438 6.924491 10.114494 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505691 4.193472 4.365710 12.868785 2.575219 17 C 5.470965 3.662066 4.526273 12.153629 2.547002 18 C 1.378657 6.015530 7.783866 6.865633 4.403987 19 C 6.838582 5.090712 4.838902 14.168409 3.864707 20 C 6.810388 4.650272 4.984065 13.510872 3.841248 21 C 6.032726 2.199831 1.321740 12.260728 3.532135 22 C 2.313047 6.492861 7.965925 7.770600 4.786522 23 C 7.377648 5.257625 5.110442 14.436948 4.329314 24 C 2.455896 6.719568 8.645114 5.390219 5.504285 25 C 6.432623 1.322165 1.354816 11.765991 4.084402 26 C 3.735006 7.950711 9.791257 4.831918 6.808006 27 C 2.834482 6.439213 8.540967 4.834573 5.528381 28 C 4.871456 8.791611 10.712847 3.509025 7.897645 29 C 4.217422 7.446957 9.579238 3.511681 6.820488 30 C 5.066254 8.568572 10.617668 2.595390 7.904917 31 C 6.467857 9.696393 11.761329 1.159592 9.225347 32 H 3.327041 4.964206 5.975474 10.936029 2.141887 33 H 2.939753 2.716228 4.201008 9.323334 2.162234 34 H 3.962218 3.304016 3.918040 10.953527 2.197181 35 H 2.797714 5.326784 7.104459 9.325296 2.824358 36 H 4.063491 5.509548 6.830678 11.073346 2.769543 37 H 3.273781 6.411327 7.882647 10.187631 3.500153 38 H 3.758188 2.000487 4.091745 9.617065 1.934365 39 H 5.238240 3.568284 4.854998 11.447924 2.707789 40 H 7.574955 5.907523 5.355627 15.011353 4.726909 41 H 7.550669 5.241576 5.596630 13.919702 4.710246 42 H 6.354493 3.227528 2.150735 12.856353 3.920775 43 H 3.355149 7.339168 8.710672 7.736963 5.802741 44 H 7.158008 2.101002 2.148895 11.966946 4.924220 45 H 4.091406 8.409909 10.102294 5.634197 7.118835 46 H 2.460313 5.628484 7.797414 5.654458 4.721702 47 H 5.835832 9.771888 11.632931 3.488634 8.887490 48 H 4.849657 7.531511 9.719616 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490286 17 C 3.557349 3.645103 1.394742 3.617761 4.905882 18 C 3.671235 4.389529 5.883453 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881508 5.828529 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826773 2.529446 3.452182 6.031662 5.404310 22 C 3.915530 4.533656 6.174231 4.771492 2.436466 23 C 5.073161 5.078433 2.793470 5.202538 6.524791 24 C 4.936654 5.495312 7.011512 5.345923 3.583926 25 C 5.612033 3.472841 4.080532 6.529465 6.168724 26 C 6.158893 6.674304 8.317525 6.586552 4.723120 27 C 5.213674 5.677198 6.993851 5.423891 4.118816 28 C 7.350133 7.783914 9.412276 7.668362 5.971498 29 C 6.574613 6.944614 8.260494 6.691000 5.503747 30 C 7.530688 7.903259 9.389222 7.715756 6.299608 31 C 8.911127 9.225591 10.690012 9.029050 7.717008 32 H 1.093918 2.827723 2.628513 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618512 34 H 2.742822 1.089183 2.866754 4.223811 3.053048 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771365 3.750355 39 H 3.737023 3.885830 2.128282 3.605529 4.927424 40 H 5.167451 5.066105 3.424095 5.669145 6.472902 41 H 5.614122 5.714872 3.422368 5.378883 7.016230 42 H 4.981464 2.865658 3.744824 6.269341 5.554747 43 H 4.951057 5.404357 7.173269 5.815709 3.496371 44 H 6.468623 4.455867 4.879414 7.253569 7.021092 45 H 6.341200 6.895813 8.601046 6.865355 4.848989 46 H 4.563311 5.029603 6.129367 4.699311 3.712498 47 H 8.288473 8.711153 10.405280 8.628038 6.867635 48 H 7.039486 7.344165 8.494943 7.041083 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159619 6.817211 4.214690 4.792359 22 C 6.646167 7.273234 1.367401 8.000513 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761990 1.475671 9.244404 9.134917 25 C 4.665166 4.190963 7.298576 5.279308 4.852627 26 C 9.114735 9.126650 2.510810 10.480569 10.494041 27 C 8.058027 7.516596 2.481969 9.365525 8.895330 28 C 10.301108 10.112688 3.780917 11.659910 11.493282 29 C 9.374974 8.680461 3.761655 10.664442 10.047840 30 C 10.420032 9.915777 4.270280 11.745830 11.293781 31 C 11.766767 11.134311 5.706053 13.077633 12.501995 32 H 2.754563 3.834601 4.311215 3.979139 4.803561 33 H 4.136552 4.474145 3.595214 5.461187 5.726723 34 H 2.925501 4.168561 4.665036 4.208029 5.167779 35 H 4.584851 3.832167 4.099936 5.608362 4.993952 36 H 3.407933 2.989432 5.353594 4.192831 3.844905 37 H 4.580514 4.618209 4.323661 5.546480 5.574691 38 H 4.000047 2.889828 4.899360 5.051130 4.203156 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387769 4.640398 7.064540 4.038743 5.153884 43 H 7.562230 8.310136 2.211255 8.906090 9.565534 44 H 5.550389 4.731352 8.028784 6.047011 5.284425 45 H 9.255537 9.529867 2.741096 10.621645 10.869815 46 H 7.277464 6.543042 2.667870 8.542942 7.913559 47 H 11.242529 11.149000 4.656681 12.608928 12.527319 48 H 9.698948 8.749932 4.629152 10.934656 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793850 8.835347 0.000000 24 C 7.815526 2.539695 9.776174 0.000000 25 C 2.088440 7.703357 5.338616 7.996100 0.000000 26 C 8.937133 3.036214 11.083957 1.399895 9.193778 27 C 7.882863 3.763270 9.709793 1.399801 7.701628 28 C 9.963273 4.416397 12.180089 2.421224 10.007249 29 C 9.026202 4.946946 10.938708 2.420743 8.650908 30 C 10.005068 5.212045 12.116562 2.794831 9.762558 31 C 11.234745 6.624041 13.387482 4.230629 10.839738 32 H 4.831029 4.224207 4.836034 5.693069 5.969552 33 H 3.243689 3.828593 6.113499 4.583705 3.882215 34 H 2.647356 4.487340 5.156665 5.919508 4.135012 35 H 6.336106 4.873693 5.751246 4.903358 6.507536 36 H 6.022388 5.793516 4.350089 6.404961 6.493073 37 H 6.910324 4.663009 5.961820 5.391762 7.550941 38 H 3.710505 5.645991 5.099921 5.567277 3.194693 39 H 4.616722 7.252122 3.371122 7.379534 4.215826 40 H 4.696477 8.505542 2.160668 9.964099 6.001009 41 H 5.604520 9.412640 2.142998 9.806287 5.337815 42 H 1.080399 6.909017 4.871768 8.183121 3.147900 43 H 7.603210 1.079780 9.804559 2.944166 8.505571 44 H 3.132249 8.544235 5.901774 8.590516 1.080246 45 H 9.154320 2.749591 11.339722 2.161278 9.635730 46 H 7.196512 4.020897 8.792431 2.144873 6.898363 47 H 10.862856 5.081891 13.177285 3.404603 10.968173 48 H 9.294911 5.885240 11.078799 3.404178 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074899 7.518572 8.387755 33 H 5.724555 4.787472 6.794055 6.022768 6.923391 34 H 6.984839 6.322478 8.189326 7.630346 8.475178 35 H 6.201054 4.735814 7.148495 5.915658 7.027959 36 H 7.666694 6.401582 8.731056 7.638414 8.720948 37 H 6.497537 5.640470 7.608552 6.886938 7.780733 38 H 6.924820 5.149676 7.760977 6.221471 7.457389 39 H 8.772277 6.956582 9.650653 8.027890 9.321813 40 H 11.142446 10.192725 12.370523 11.518842 12.544981 41 H 11.187978 9.439861 12.114737 10.513992 11.810252 42 H 9.236969 8.417036 10.346156 9.618845 10.521070 43 H 2.934378 4.300238 4.263924 5.301909 5.288478 44 H 9.791102 8.146058 10.496864 8.975618 10.125485 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236382 3.322796 0.000000 34 H 9.838743 2.599351 1.779409 0.000000 35 H 8.276783 3.058763 4.259733 4.719459 0.000000 36 H 10.007172 2.497068 4.737582 4.538237 1.776550 37 H 9.099196 2.478859 4.892904 4.857137 1.774753 38 H 8.622241 4.034567 2.556318 3.475373 3.465768 39 H 10.471530 4.284515 4.507677 4.623012 3.500546 40 H 13.903434 4.514607 6.141099 4.682131 6.489100 41 H 12.955063 5.776757 6.575484 6.169365 5.545286 42 H 11.799526 4.751289 3.639659 2.544305 6.733429 43 H 6.629438 5.160916 4.660311 5.261530 5.932036 44 H 11.106862 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835913 5.985272 7.040350 6.638587 46 H 4.601286 5.572676 4.241938 5.787940 3.924632 47 H 2.673354 8.952495 7.710941 9.048768 8.151718 48 H 2.675252 8.048001 6.473081 8.134712 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112133 4.660649 2.414700 0.000000 40 H 5.009890 6.209472 6.026408 4.947787 0.000000 41 H 4.499227 6.267752 4.753827 2.497872 4.296042 42 H 6.248806 7.041070 4.525602 5.267610 4.288038 43 H 6.833540 5.631230 6.633605 8.310238 9.343366 44 H 7.179933 8.307801 3.719952 4.594420 6.798938 45 H 7.953367 6.666516 7.480556 9.285831 11.195885 46 H 5.599773 5.074414 4.191336 5.927641 9.422290 47 H 9.703190 8.499240 8.807778 10.712410 13.282493 48 H 7.902965 7.329400 6.275522 7.992189 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055955 0.000000 43 H 10.455583 7.578044 0.000000 44 H 5.572016 4.163240 9.349230 0.000000 45 H 11.632931 9.331821 2.300117 10.314476 0.000000 46 H 8.414613 7.799095 4.763046 7.313946 4.292612 47 H 13.168796 11.199489 4.723378 11.467348 2.457635 48 H 10.448743 9.981424 6.318033 8.882885 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523407113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101665032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1296 818. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000097 -0.000001709 -0.000001189 2 9 0.000000068 -0.000001204 -0.000000460 3 9 -0.000000092 0.000000887 -0.000000287 4 8 -0.000000040 0.000000828 0.000000229 5 7 0.000000029 -0.000000432 0.000001544 6 7 0.000000000 -0.000000154 -0.000000702 7 7 -0.000000057 0.000000246 0.000001976 8 7 -0.000000019 -0.000000449 0.000002566 9 7 -0.000000084 0.000001108 0.000000394 10 6 -0.000000034 0.000000075 0.000000032 11 6 0.000000048 -0.000000206 -0.000000934 12 6 0.000000024 -0.000000657 0.000000650 13 6 -0.000000048 0.000000271 -0.000000154 14 6 -0.000000035 0.000000584 -0.000001609 15 6 -0.000000028 -0.000000674 -0.000000854 16 6 0.000000052 -0.000000365 -0.000000273 17 6 -0.000000048 0.000001155 0.000000060 18 6 0.000000091 -0.000000742 -0.000000684 19 6 0.000000019 -0.000000173 -0.000000344 20 6 -0.000000084 0.000001372 -0.000000036 21 6 0.000000095 -0.000000994 0.000001885 22 6 0.000000113 -0.000001597 -0.000000888 23 6 -0.000000009 0.000000702 -0.000000230 24 6 0.000000006 -0.000000334 -0.000000494 25 6 0.000000029 0.000000289 0.000002581 26 6 0.000000077 -0.000000824 -0.000000621 27 6 -0.000000025 0.000000541 -0.000000112 28 6 0.000000029 -0.000000455 -0.000000374 29 6 -0.000000085 0.000000899 0.000000114 30 6 -0.000000063 0.000000402 -0.000000024 31 6 0.000000009 0.000000835 0.000000190 32 1 0.000000066 -0.000000716 -0.000001221 33 1 0.000000025 -0.000000739 0.000000792 34 1 0.000000085 -0.000001307 0.000000403 35 1 -0.000000064 0.000001095 -0.000001378 36 1 -0.000000047 0.000000875 -0.000001668 37 1 -0.000000018 0.000000362 -0.000002272 38 1 -0.000000049 0.000000905 0.000000884 39 1 -0.000000105 0.000001666 0.000000189 40 1 0.000000039 -0.000000699 -0.000000507 41 1 -0.000000130 0.000002043 0.000000072 42 1 0.000000075 -0.000001486 0.000001631 43 1 0.000000148 -0.000002154 -0.000000939 44 1 -0.000000065 0.000000781 0.000003103 45 1 0.000000092 -0.000001482 -0.000000916 46 1 -0.000000049 0.000000879 -0.000000009 47 1 0.000000056 -0.000000808 -0.000000511 48 1 -0.000000092 0.000001561 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 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= -4.55D-13 DEPred=-2.78D-11 R= 1.64D-02 Trust test= 1.64D-02 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17805 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.00404263D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30446608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.601490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717596 2.594868 2 9 0 -3.548883 -0.960038 1.777151 3 9 0 -6.994217 -0.946779 -1.385123 4 8 0 -0.814731 0.224321 -1.276508 5 7 0 -2.100895 2.015152 0.698644 6 7 0 1.550642 -1.061463 0.252433 7 7 0 -1.835318 2.723426 -0.423134 8 7 0 -3.641112 3.568937 0.632040 9 7 0 8.615207 1.016024 -1.665435 10 6 0 -1.510278 -0.227867 -0.142809 11 6 0 -0.881167 -1.590431 0.278641 12 6 0 -1.349927 0.812081 0.993758 13 6 0 -2.997593 -0.431980 -0.467431 14 6 0 -0.814175 -2.562925 -0.903282 15 6 0 0.483997 -1.421567 0.894143 16 6 0 -3.942757 -0.784142 0.493868 17 6 0 -3.470352 -0.264293 -1.768848 18 6 0 2.651110 -0.991324 1.079927 19 6 0 -5.287147 -0.962655 0.219556 20 6 0 -4.810681 -0.434014 -2.097299 21 6 0 -3.184563 2.525716 1.303047 22 6 0 2.406357 -1.310042 2.386947 23 6 0 -5.698077 -0.780116 -1.091662 24 6 0 3.944754 -0.575511 0.504436 25 6 0 -2.785571 3.642713 -0.415879 26 6 0 5.143239 -0.716565 1.213975 27 6 0 3.977271 -0.024041 -0.781748 28 6 0 6.345940 -0.307059 0.661179 29 6 0 5.175255 0.386875 -1.344800 30 6 0 6.365638 0.248595 -0.623061 31 6 0 7.609867 0.672966 -1.200402 32 1 0 -1.538170 -2.008872 1.046697 33 1 0 -0.293298 1.071690 1.084125 34 1 0 -1.708870 0.423959 1.946040 35 1 0 -0.148193 -2.172063 -1.673112 36 1 0 -1.807152 -2.710109 -1.334745 37 1 0 -0.434980 -3.531411 -0.568724 38 1 0 -0.996053 1.174837 -1.371533 39 1 0 -2.754129 -0.000374 -2.537220 40 1 0 -5.985245 -1.232225 1.001570 41 1 0 -5.166318 -0.301493 -3.111710 42 1 0 -3.592551 2.113106 2.214399 43 1 0 3.089864 -1.315488 3.222837 44 1 0 -2.856078 4.391343 -1.191451 45 1 0 5.145776 -1.161768 2.202955 46 1 0 3.049068 0.078203 -1.331561 47 1 0 7.270716 -0.420718 1.215308 48 1 0 5.193833 0.815803 -2.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605630 4.266513 6.290415 0.000000 5 N 5.066114 3.480173 6.087670 2.960156 0.000000 6 N 2.560480 5.323553 8.701113 3.096109 4.795664 7 N 5.960108 4.620116 6.403910 2.831143 1.352985 8 N 7.148118 4.672408 5.975278 4.776761 2.188824 9 N 9.352004 12.795363 15.734844 9.471103 11.019164 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657734 2.930789 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924681 4.151216 6.406014 2.812123 5.018028 15 C 1.746906 4.154134 7.832251 3.017841 4.304756 16 C 5.227050 1.353844 3.587265 3.733066 3.357147 17 C 6.243280 3.614462 3.609800 2.744716 3.627644 18 C 2.535911 6.239152 9.955441 4.363787 5.636118 19 C 6.532832 2.334024 2.342933 4.863088 4.387376 20 C 7.389345 4.108552 2.353286 4.132157 4.599854 21 C 5.930218 3.536664 5.813601 4.191257 1.341758 22 C 1.716892 5.996602 10.135643 5.113763 5.850009 23 C 7.487793 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610668 11.107176 5.144335 6.580207 25 C 7.092864 5.155322 6.302029 4.038601 2.088036 26 C 4.711249 8.713750 12.414755 6.525731 7.759208 27 C 4.967387 8.004189 11.026743 4.823873 6.579815 28 C 6.084897 9.978943 13.511343 7.437217 8.760313 29 C 6.286411 9.363298 12.242398 5.992580 7.731062 30 C 6.763059 10.272271 13.434858 7.210082 8.749275 31 C 8.194839 11.664057 14.694794 8.436878 9.985326 32 H 2.779296 2.382558 6.067144 3.302696 4.078060 33 H 3.339785 3.899620 7.421167 2.561741 2.075120 34 H 3.325793 2.308597 6.396129 3.350247 2.059509 35 H 4.385399 4.993798 6.960769 2.518774 5.193365 36 H 4.793108 3.972439 5.478825 3.098253 5.152577 37 H 3.834851 4.670277 7.097213 3.840663 5.928395 38 H 5.210817 4.581359 6.362343 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867800 40 H 6.939638 2.571278 2.606877 5.834842 5.072021 41 H 8.342154 5.191410 2.595902 4.751921 5.411327 42 H 5.804330 3.104402 5.821580 4.844608 2.128883 43 H 2.454333 6.803625 11.093148 6.153127 6.663985 44 H 8.041786 6.158722 6.757015 4.640949 3.128744 45 H 4.446546 8.707417 12.660963 7.039571 8.054193 46 H 4.890841 7.367156 10.095594 3.866952 5.864778 47 H 6.788565 10.847593 14.509559 8.485262 9.696778 48 H 7.106884 9.825581 12.351826 6.130606 7.992911 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609353 10.661708 12.728437 0.000000 10 C 3.196926 2.982342 4.422281 10.314607 0.000000 11 C 2.488813 4.473506 5.861848 10.037637 1.558840 12 C 3.531718 2.428256 3.602863 10.315852 1.548867 13 C 4.647677 3.362949 4.198843 11.763888 1.535951 14 C 3.030252 5.405439 6.924486 10.114495 2.552522 15 C 1.295840 4.929037 6.479996 8.866221 2.545058 16 C 5.505691 4.193474 4.365704 12.868786 2.575219 17 C 5.470964 3.662068 4.526264 12.153627 2.547002 18 C 1.378657 6.015530 7.783871 6.865633 4.403987 19 C 6.838582 5.090714 4.838894 14.168409 3.864707 20 C 6.810387 4.650273 4.984054 13.510869 3.841248 21 C 6.032729 2.199831 1.321740 12.260736 3.532132 22 C 2.313047 6.492859 7.965928 7.770599 4.786522 23 C 7.377647 5.257627 5.110432 14.436947 4.329314 24 C 2.455896 6.719568 8.645119 5.390219 5.504285 25 C 6.432624 1.322165 1.354816 11.765994 4.084401 26 C 3.735005 7.950718 9.791271 4.831918 6.808008 27 C 2.834484 6.439205 8.540963 4.834573 5.528379 28 C 4.871455 8.791618 10.712861 3.509025 7.897647 29 C 4.217423 7.446951 9.579235 3.511681 6.820487 30 C 5.066254 8.568573 10.617674 2.595391 7.904917 31 C 6.467857 9.696393 11.761336 1.159592 9.225348 32 H 3.327041 4.964206 5.975471 10.936029 2.141887 33 H 2.939757 2.716227 4.201009 9.323339 2.162234 34 H 3.962222 3.304016 3.918041 10.953532 2.197181 35 H 2.797713 5.326785 7.104455 9.325296 2.824358 36 H 4.063490 5.509549 6.830671 11.073346 2.769543 37 H 3.273780 6.411328 7.882643 10.187631 3.500153 38 H 3.758186 2.000488 4.091742 9.617064 1.934365 39 H 5.238237 3.568285 4.854989 11.447920 2.707789 40 H 7.574957 5.907525 5.355620 15.011354 4.726909 41 H 7.550667 5.241577 5.596618 13.919698 4.710246 42 H 6.354498 3.227528 2.150735 12.856363 3.920771 43 H 3.355149 7.339165 8.710676 7.736961 5.802740 44 H 7.158008 2.101002 2.148895 11.966947 4.924219 45 H 4.091404 8.409920 10.102314 5.634197 7.118837 46 H 2.460316 5.628469 7.797400 5.654458 4.721699 47 H 5.835831 9.771898 11.632951 3.488634 8.887493 48 H 4.849659 7.531499 9.719607 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389532 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735343 4.804603 2.437983 4.682947 6.160974 21 C 4.826771 2.529446 3.452176 6.031658 5.404311 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495315 7.011512 5.345923 3.583926 25 C 5.612032 3.472841 4.080530 6.529464 6.168724 26 C 6.158892 6.674313 8.317527 6.586547 4.723120 27 C 5.213676 5.677196 6.993849 5.423896 4.118817 28 C 7.350132 7.783922 9.412277 7.668358 5.971497 29 C 6.574614 6.944614 8.260493 6.691004 5.503748 30 C 7.530688 7.903263 9.389222 7.715756 6.299608 31 C 8.911127 9.225595 10.690012 9.029050 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737023 3.885829 2.128281 3.605529 4.927423 40 H 5.167451 5.066105 3.424095 5.669143 6.472903 41 H 5.614122 5.714871 3.422368 5.378882 7.016230 42 H 4.981461 2.865658 3.744817 6.269336 5.554749 43 H 4.951057 5.404358 7.173269 5.815709 3.496371 44 H 6.468622 4.455866 4.879413 7.253568 7.021091 45 H 6.341197 6.895825 8.601047 6.865346 4.848987 46 H 4.563314 5.029596 6.129364 4.699321 3.712500 47 H 8.288472 8.711163 10.405282 8.628032 6.867635 48 H 7.039488 7.344161 8.494941 7.041090 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490672 4.159611 6.817216 4.214683 4.792351 22 C 6.646169 7.273233 1.367401 8.000516 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761989 1.475671 9.244405 9.134916 25 C 4.665164 4.190959 7.298577 5.279306 4.852623 26 C 9.114738 9.126649 2.510810 10.480571 10.494040 27 C 8.058026 7.516593 2.481969 9.365524 8.895327 28 C 10.301111 10.112687 3.780917 11.659911 11.493281 29 C 9.374974 8.680459 3.761655 10.664441 10.047837 30 C 10.420033 9.915775 4.270280 11.745830 11.293779 31 C 11.766768 11.134309 5.706052 13.077634 12.501993 32 H 2.754564 3.834603 4.311215 3.979140 4.803563 33 H 4.136552 4.474145 3.595217 5.461187 5.726723 34 H 2.925502 4.168561 4.665041 4.208029 5.167779 35 H 4.584849 3.832165 4.099935 5.608360 4.993950 36 H 3.407930 2.989431 5.353593 4.192828 3.844904 37 H 4.580512 4.618208 4.323661 5.546478 5.574690 38 H 4.000048 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387760 4.640389 7.064547 4.038733 5.153873 43 H 7.562232 8.310136 2.211255 8.906093 9.565535 44 H 5.550389 4.731349 8.028785 6.047010 5.284421 45 H 9.255540 9.529866 2.741095 10.621648 10.869814 46 H 7.277461 6.543039 2.667870 8.542940 7.913556 47 H 11.242532 11.149000 4.656681 12.608931 12.527318 48 H 9.698947 8.749929 4.629152 10.934655 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793841 8.835348 0.000000 24 C 7.815533 2.539695 9.776174 0.000000 25 C 2.088440 7.703358 5.338613 7.996103 0.000000 26 C 8.937147 3.036215 11.083958 1.399895 9.193788 27 C 7.882861 3.763269 9.709791 1.399801 7.701621 28 C 9.963287 4.416397 12.180089 2.421224 10.007259 29 C 9.026201 4.946945 10.938706 2.420743 8.650903 30 C 10.005075 5.212044 12.116561 2.794831 9.762560 31 C 11.234752 6.624040 13.387481 4.230629 10.839741 32 H 4.831027 4.224207 4.836036 5.693069 5.969552 33 H 3.243691 3.828594 6.113499 4.583710 3.882215 34 H 2.647356 4.487343 5.156665 5.919512 4.135012 35 H 6.336103 4.873693 5.751244 4.903357 6.507535 36 H 6.022382 5.793516 4.350087 6.404960 6.493070 37 H 6.910321 4.663010 5.961818 5.391761 7.550940 38 H 3.710503 5.645988 5.099921 5.567275 3.194692 39 H 4.616715 7.252121 3.371122 7.379531 4.215822 40 H 4.696470 8.505545 2.160668 9.964100 6.001008 41 H 5.604511 9.412640 2.142998 9.806285 5.337810 42 H 1.080399 6.909024 4.871757 8.183129 3.147900 43 H 7.603215 1.079780 9.804561 2.944165 8.505571 44 H 3.132249 8.544234 5.901772 8.590517 1.080246 45 H 9.154340 2.749592 11.339723 2.161278 9.635746 46 H 7.196501 4.020895 8.792428 2.144873 6.898348 47 H 10.862874 5.081892 13.177286 3.404603 10.968188 48 H 9.294905 5.885238 11.078797 3.404178 8.681340 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074898 7.518574 8.387755 33 H 5.724565 4.787470 6.794064 6.022768 6.923395 34 H 6.984848 6.322478 8.189335 7.630347 8.475182 35 H 6.201048 4.735819 7.148491 5.915662 7.027958 36 H 7.666689 6.401587 8.731052 7.638418 8.720948 37 H 6.497530 5.640476 7.608546 6.886944 7.780733 38 H 6.924822 5.149670 7.760979 6.221467 7.457388 39 H 8.772275 6.956579 9.650651 8.027887 9.321810 40 H 11.142449 10.192725 12.370526 11.518841 12.544982 41 H 11.187975 9.439858 12.114735 10.513989 11.810249 42 H 9.236986 8.417036 10.346173 9.618846 10.521080 43 H 2.934380 4.300235 4.263924 5.301906 5.288476 44 H 9.791111 8.146050 10.496873 8.975611 10.125487 45 H 1.084572 3.401218 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236387 3.322796 0.000000 34 H 9.838748 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259735 4.719460 0.000000 36 H 10.007172 2.497068 4.737583 4.538236 1.776550 37 H 9.099196 2.478858 4.892905 4.857137 1.774753 38 H 8.622240 4.034567 2.556317 3.475373 3.465769 39 H 10.471527 4.284516 4.507676 4.623012 3.500545 40 H 13.903435 4.514609 6.141099 4.682131 6.489098 41 H 12.955060 5.776759 6.575483 6.169364 5.545284 42 H 11.799535 4.751286 3.639662 2.544306 6.733425 43 H 6.629436 5.160917 4.660310 5.261533 5.932036 44 H 11.106863 6.907166 4.771392 5.186528 7.116385 45 H 4.584849 6.835910 5.985286 7.040363 6.638577 46 H 4.601286 5.572679 4.241929 5.787934 3.924644 47 H 2.673354 8.952493 7.710953 9.048780 8.151711 48 H 2.675252 8.048003 6.473077 8.134709 6.157086 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112134 4.660649 2.414701 0.000000 40 H 5.009887 6.209470 6.026409 4.947787 0.000000 41 H 4.499226 6.267752 4.753828 2.497873 4.296042 42 H 6.248798 7.041066 4.525600 5.267602 4.288028 43 H 6.833541 5.631231 6.633601 8.310236 9.343370 44 H 7.179931 8.307800 3.719951 4.594417 6.798937 45 H 7.953357 6.666502 7.480559 9.285828 11.195889 46 H 5.599783 5.074428 4.191325 5.927637 9.422289 47 H 9.703183 8.499231 8.807781 10.712407 13.282497 48 H 7.902972 7.329410 6.275515 7.992185 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455583 7.578052 0.000000 44 H 5.572012 4.163240 9.349229 0.000000 45 H 11.632929 9.331843 2.300123 10.314490 0.000000 46 H 8.414610 7.799087 4.763043 7.313929 4.292612 47 H 13.168793 11.199510 4.723379 11.467361 2.457635 48 H 10.448740 9.981420 6.318029 8.882871 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524594663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102852402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1437 407. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000111 -0.000001788 -0.000000998 2 9 0.000000095 -0.000001218 -0.000000387 3 9 -0.000000032 0.000000895 -0.000000281 4 8 -0.000000066 0.000000822 0.000000247 5 7 -0.000000008 -0.000000523 0.000001482 6 7 0.000000041 -0.000000154 -0.000000673 7 7 0.000000015 0.000000259 0.000001843 8 7 0.000000183 -0.000000391 0.000002682 9 7 -0.000000026 0.000001145 0.000000388 10 6 0.000000045 0.000000099 -0.000000087 11 6 -0.000000001 -0.000000223 -0.000000981 12 6 0.000000062 -0.000000731 0.000000645 13 6 0.000000018 0.000000294 -0.000000011 14 6 -0.000000028 0.000000595 -0.000001599 15 6 0.000000136 -0.000000565 -0.000000984 16 6 -0.000000003 -0.000000350 -0.000000322 17 6 -0.000000124 0.000001156 -0.000000046 18 6 -0.000000005 -0.000000692 -0.000000743 19 6 -0.000000043 -0.000000172 -0.000000417 20 6 -0.000000084 0.000001369 -0.000000017 21 6 -0.000000081 -0.000000766 0.000001847 22 6 0.000000107 -0.000001621 -0.000000945 23 6 -0.000000027 0.000000690 -0.000000180 24 6 0.000000009 -0.000000351 -0.000000466 25 6 -0.000000149 0.000000178 0.000002651 26 6 0.000000022 -0.000000775 -0.000000619 27 6 -0.000000032 0.000000460 -0.000000099 28 6 0.000000038 -0.000000367 -0.000000457 29 6 0.000000034 0.000000864 0.000000120 30 6 0.000000038 0.000000442 -0.000000039 31 6 -0.000000219 0.000000727 0.000000256 32 1 0.000000020 -0.000000726 -0.000001190 33 1 0.000000069 -0.000000730 0.000000799 34 1 0.000000064 -0.000001333 0.000000446 35 1 -0.000000062 0.000001102 -0.000001370 36 1 -0.000000055 0.000000868 -0.000001668 37 1 -0.000000009 0.000000359 -0.000002268 38 1 -0.000000059 0.000000903 0.000000901 39 1 -0.000000093 0.000001669 0.000000170 40 1 0.000000058 -0.000000694 -0.000000513 41 1 -0.000000116 0.000002044 0.000000086 42 1 0.000000103 -0.000001512 0.000001623 43 1 0.000000125 -0.000002173 -0.000000934 44 1 -0.000000047 0.000000751 0.000003124 45 1 0.000000090 -0.000001423 -0.000000900 46 1 -0.000000046 0.000000837 -0.000000020 47 1 0.000000028 -0.000000763 -0.000000490 48 1 -0.000000097 0.000001509 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000000860 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 0.000000069 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= -1.18D-11 DEPred=-1.60D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.11407873D-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= 2.30446606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 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-0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.112748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751540 -1.717642 2.594846 2 9 0 -3.548875 -0.960045 1.777148 3 9 0 -6.994228 -0.946762 -1.385108 4 8 0 -0.814737 0.224316 -1.276524 5 7 0 -2.100881 2.015144 0.698647 6 7 0 1.550638 -1.061468 0.252425 7 7 0 -1.835317 2.723416 -0.423135 8 7 0 -3.641062 3.568966 0.632091 9 7 0 8.615197 1.016052 -1.665420 10 6 0 -1.510279 -0.227874 -0.142823 11 6 0 -0.881171 -1.590443 0.278618 12 6 0 -1.349917 0.812067 0.993749 13 6 0 -2.997596 -0.431979 -0.467436 14 6 0 -0.814179 -2.562927 -0.903312 15 6 0 0.483991 -1.421586 0.894125 16 6 0 -3.942756 -0.784141 0.493867 17 6 0 -3.470363 -0.264286 -1.768849 18 6 0 2.651103 -0.991337 1.079922 19 6 0 -5.287148 -0.962650 0.219562 20 6 0 -4.810694 -0.434003 -2.097294 21 6 0 -3.184519 2.525732 1.303082 22 6 0 2.406347 -1.310081 2.386935 23 6 0 -5.698085 -0.780105 -1.091652 24 6 0 3.944747 -0.575512 0.504438 25 6 0 -2.785549 3.642724 -0.415852 26 6 0 5.143219 -0.716467 1.214018 27 6 0 3.977277 -0.024130 -0.781783 28 6 0 6.345918 -0.306955 0.661226 29 6 0 5.175261 0.386792 -1.344833 30 6 0 6.365630 0.248608 -0.623053 31 6 0 7.609858 0.672986 -1.200392 32 1 0 -1.538177 -2.008888 1.046670 33 1 0 -0.293286 1.071670 1.084113 34 1 0 -1.708857 0.423940 1.946030 35 1 0 -0.148197 -2.172061 -1.673138 36 1 0 -1.807156 -2.710107 -1.334776 37 1 0 -0.434985 -3.531417 -0.568761 38 1 0 -0.996058 1.174834 -1.371544 39 1 0 -2.754143 -0.000367 -2.537225 40 1 0 -5.985242 -1.232220 1.001580 41 1 0 -5.166336 -0.301476 -3.111702 42 1 0 -3.592492 2.113127 2.214443 43 1 0 3.089851 -1.315548 3.222827 44 1 0 -2.856060 4.391358 -1.191419 45 1 0 5.145749 -1.161594 2.203034 46 1 0 3.049085 0.078042 -1.331627 47 1 0 7.270684 -0.420538 1.215388 48 1 0 5.193848 0.815650 -2.340355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442540 0.000000 3 F 8.742494 4.676589 0.000000 4 O 4.605642 4.266513 6.290415 0.000000 5 N 5.066120 3.480173 6.087673 2.960157 0.000000 6 N 2.560480 5.323542 8.701114 3.096114 4.795648 7 N 5.960120 4.620110 6.403901 2.831140 1.352985 8 N 7.148118 4.672430 5.975334 4.776778 2.188824 9 N 9.352008 12.795347 15.734846 9.471101 11.019134 10 C 3.850982 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124042 6.368028 2.390864 3.829409 12 C 3.657740 2.930788 6.372651 2.405412 1.448595 13 C 5.008645 2.370847 4.132818 2.418723 2.855217 14 C 3.924677 4.151223 6.406022 2.812119 5.018028 15 C 1.746907 4.154126 7.832249 3.017848 4.304752 16 C 5.227041 1.353844 3.587265 3.733065 3.357148 17 C 6.243280 3.614462 3.609800 2.744715 3.627647 18 C 2.535912 6.239138 9.955439 4.363795 5.636102 19 C 6.532821 2.334025 2.342934 4.863088 4.387377 20 C 7.389340 4.108552 2.353286 4.132156 4.599858 21 C 5.930214 3.536685 5.813644 4.191271 1.341758 22 C 1.716892 5.996586 10.135636 5.113775 5.850004 23 C 7.487784 3.589080 1.339357 4.989000 4.894739 24 C 3.983822 7.610652 11.107177 5.144341 6.580184 25 C 7.092871 5.155327 6.302049 4.038609 2.088035 26 C 4.711250 8.713722 12.414753 6.525727 7.759142 27 C 4.967392 8.004189 11.026748 4.823888 6.579841 28 C 6.084899 9.978915 13.511341 7.437212 8.760249 29 C 6.286416 9.363295 12.242404 5.992591 7.731079 30 C 6.763063 10.272256 13.434859 7.210083 8.749248 31 C 8.194843 11.664041 14.694795 8.436878 9.985298 32 H 2.779294 2.382557 6.067136 3.302695 4.078062 33 H 3.339796 3.899619 7.421168 2.561743 2.075120 34 H 3.325792 2.308594 6.396127 3.350247 2.059509 35 H 4.385398 4.993803 6.960780 2.518770 5.193363 36 H 4.793104 3.972452 5.478835 3.098246 5.152581 37 H 3.834844 4.670283 7.097219 3.840660 5.928395 38 H 5.210831 4.581358 6.362342 0.972311 2.492477 39 H 6.448023 4.490700 4.494591 2.324036 3.867804 40 H 6.939623 2.571278 2.606878 5.834842 5.072022 41 H 8.342150 5.191410 2.595902 4.751920 5.411331 42 H 5.804319 3.104436 5.821640 4.844624 2.128883 43 H 2.454331 6.803607 11.093138 6.153142 6.663985 44 H 8.041795 6.158726 6.757032 4.640957 3.128744 45 H 4.446547 8.707382 12.660962 7.039565 8.054098 46 H 4.890847 7.367169 10.095604 3.866983 5.864855 47 H 6.788565 10.847557 14.509555 8.485252 9.696689 48 H 7.106889 9.825586 12.351833 6.130621 7.992958 6 7 8 9 10 6 N 0.000000 7 N 5.123125 0.000000 8 N 6.966980 2.255920 0.000000 9 N 7.609351 10.661689 12.728386 0.000000 10 C 3.196922 2.982337 4.422299 10.314598 0.000000 11 C 2.488813 4.473503 5.861863 10.037635 1.558840 12 C 3.531701 2.428256 3.602865 10.315827 1.548867 13 C 4.647675 3.362941 4.198878 11.763883 1.535951 14 C 3.030258 5.405433 6.924510 10.114497 2.552522 15 C 1.295839 4.929037 6.479995 8.866220 2.545058 16 C 5.505686 4.193465 4.365738 12.868777 2.575219 17 C 5.470968 3.662060 4.526310 12.153630 2.547002 18 C 1.378657 6.015525 7.783846 6.865634 4.403985 19 C 6.838579 5.090705 4.838938 14.168403 3.864707 20 C 6.810391 4.650265 4.984109 13.510874 3.841248 21 C 6.032711 2.199830 1.321740 12.260687 3.532148 22 C 2.313046 6.492866 7.965911 7.770605 4.786523 23 C 7.377648 5.257618 5.110485 14.436947 4.329314 24 C 2.455895 6.719557 8.645084 5.390220 5.504280 25 C 6.432614 1.322165 1.354816 11.765961 4.084408 26 C 3.735013 7.950662 9.791178 4.831918 6.807993 27 C 2.834472 6.439246 8.540988 4.834573 5.528386 28 C 4.871460 8.791564 10.712767 3.509025 7.897631 29 C 4.217414 7.446982 9.579249 3.511681 6.820490 30 C 5.066253 8.568557 10.617629 2.595390 7.904910 31 C 6.467855 9.696376 11.761287 1.159592 9.225340 32 H 3.327042 4.964203 5.975488 10.936028 2.141887 33 H 2.939734 2.716232 4.201001 9.323310 2.162234 34 H 3.962202 3.304016 3.918040 10.953505 2.197180 35 H 2.797722 5.326779 7.104476 9.325299 2.824357 36 H 4.063496 5.509542 6.830706 11.073348 2.769544 37 H 3.273789 6.411323 7.882665 10.187637 3.500153 38 H 3.758188 2.000485 4.091756 9.617058 1.934365 39 H 5.238246 3.568278 4.855032 11.447928 2.707789 40 H 7.574951 5.907516 5.355660 15.011344 4.726909 41 H 7.550674 5.241569 5.596675 13.919709 4.710246 42 H 6.354475 3.227528 2.150735 12.856306 3.920791 43 H 3.355149 7.339179 8.710659 7.736974 5.802743 44 H 7.158001 2.101002 2.148894 11.966918 4.924225 45 H 4.091421 8.409836 10.102183 5.634195 7.118819 46 H 2.460294 5.628564 7.797487 5.654458 4.721720 47 H 5.835839 9.771819 11.632822 3.488634 8.887472 48 H 4.849645 7.531564 9.719661 3.493040 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908509 3.081921 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860593 4.490283 17 C 3.557349 3.645103 1.394742 3.617764 4.905883 18 C 3.671236 4.389516 5.883452 4.290839 2.217207 19 C 4.450871 4.387571 2.448597 4.881515 5.828526 20 C 4.735342 4.804603 2.437983 4.682952 6.160974 21 C 4.826783 2.529447 3.452207 6.031678 5.404307 22 C 3.915530 4.533652 6.174229 4.771492 2.436466 23 C 5.073160 5.078433 2.793471 5.202544 6.524790 24 C 4.936655 5.495294 7.011510 5.345929 3.583926 25 C 5.612039 3.472842 4.080543 6.529473 6.168725 26 C 6.158902 6.674260 8.317517 6.586584 4.723126 27 C 5.213665 5.677212 6.993855 5.423865 4.118810 28 C 7.350139 7.783872 9.412267 7.668389 5.971502 29 C 6.574604 6.944622 8.260497 6.690978 5.503742 30 C 7.530687 7.903240 9.389219 7.715759 6.299608 31 C 8.911125 9.225571 10.690007 9.029053 7.717007 32 H 1.093918 2.827725 2.628510 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175103 2.618508 34 H 2.742821 1.089183 2.866752 4.223811 3.053041 35 H 2.164460 4.178688 3.549744 1.090386 2.748402 36 H 2.171207 4.246977 2.712802 1.092624 3.446396 37 H 2.164374 4.705782 4.022904 1.092559 2.726892 38 H 3.222264 2.418972 2.721289 3.771363 3.750359 39 H 3.737023 3.885830 2.128282 3.605530 4.927427 40 H 5.167450 5.066105 3.424094 5.669152 6.472897 41 H 5.614121 5.714872 3.422368 5.378886 7.016231 42 H 4.981477 2.865658 3.744855 6.269362 5.554742 43 H 4.951055 5.404357 7.173267 5.815706 3.496370 44 H 6.468628 4.455867 4.879423 7.253576 7.021094 45 H 6.341218 6.895751 8.601036 6.865411 4.849002 46 H 4.563293 5.029650 6.129380 4.699254 3.712487 47 H 8.288483 8.711096 10.405268 8.628078 6.867641 48 H 7.039471 7.344189 8.494949 7.041042 6.135946 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623094 6.790909 0.000000 19 C 1.383654 2.782481 7.984791 0.000000 20 C 2.755000 1.390384 8.129190 2.423695 0.000000 21 C 3.490704 4.159648 6.817189 4.214721 4.792393 22 C 6.646159 7.273235 1.367401 8.000505 8.541750 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890269 7.761993 1.475672 9.244399 9.134920 25 C 4.665175 4.190979 7.298564 5.279320 4.852645 26 C 9.114721 9.126650 2.510811 10.480558 10.494043 27 C 8.058029 7.516603 2.481969 9.365527 8.895336 28 C 10.301094 10.112688 3.780918 11.659899 11.493283 29 C 9.374974 8.680467 3.761655 10.664443 10.047845 30 C 10.420025 9.915779 4.270281 11.745825 11.293784 31 C 11.766759 11.134312 5.706054 13.077627 12.501998 32 H 2.754559 3.834596 4.311216 3.979134 4.803555 33 H 4.136551 4.474146 3.595198 5.461187 5.726724 34 H 2.925499 4.168559 4.665020 4.208027 5.167777 35 H 4.584857 3.832173 4.099943 5.608370 4.993959 36 H 3.407942 2.989434 5.353599 4.192842 3.844909 37 H 4.580519 4.618211 4.323668 5.546486 5.574694 38 H 4.000047 2.889828 4.899364 5.051130 4.203155 39 H 3.348824 1.083062 6.578941 3.865485 2.147319 40 H 2.151812 3.864815 8.640059 1.082384 3.408773 41 H 3.837999 2.163553 8.897077 3.398391 1.083083 42 H 3.387806 4.640434 7.064511 4.038788 5.153927 43 H 7.562221 8.310138 2.211256 8.906080 9.565533 44 H 5.550396 4.731366 8.028776 6.047021 5.284441 45 H 9.255520 9.529869 2.741099 10.621633 10.869819 46 H 7.277474 6.543053 2.667870 8.542951 7.913568 47 H 11.242510 11.148998 4.656682 12.608913 12.527319 48 H 9.698953 8.749939 4.629152 10.934661 10.085215 21 22 23 24 25 21 C 0.000000 22 C 6.866294 0.000000 23 C 4.793884 8.835342 0.000000 24 C 7.815496 2.539697 9.776174 0.000000 25 C 2.088440 7.703355 5.338632 7.996081 0.000000 26 C 8.937058 3.036211 11.083954 1.399896 9.193714 27 C 7.882880 3.763278 9.709797 1.399801 7.701658 28 C 9.963199 4.416396 12.180085 2.421225 10.007185 29 C 9.026209 4.946954 10.938711 2.420743 8.650930 30 C 10.005031 5.212050 12.116562 2.794832 9.762532 31 C 11.234706 6.624047 13.387481 4.230630 10.839710 32 H 4.831042 4.224205 4.836028 5.693069 5.969558 33 H 3.243682 3.828591 6.113499 4.583683 3.882213 34 H 2.647355 4.487331 5.156664 5.919487 4.135011 35 H 6.336119 4.873694 5.751255 4.903365 6.507543 36 H 6.022412 5.793515 4.350097 6.404966 6.493084 37 H 6.910339 4.663007 5.961824 5.391770 7.550948 38 H 3.710514 5.646000 5.099920 5.567276 3.194700 39 H 4.616748 7.252128 3.371122 7.379541 4.215842 40 H 4.696505 8.505530 2.160668 9.964090 6.001019 41 H 5.604554 9.412642 2.142998 9.806294 5.337834 42 H 1.080399 6.908993 4.871815 8.183084 3.147900 43 H 7.603195 1.079780 9.804553 2.944171 8.505572 44 H 3.132249 8.544235 5.901787 8.590501 1.080245 45 H 9.154215 2.749580 11.339719 2.161279 9.635638 46 H 7.196575 4.020908 8.792439 2.144872 6.898445 47 H 10.862756 5.081887 13.177279 3.404603 10.968083 48 H 9.294948 5.885250 11.078804 3.404178 8.681407 26 27 28 29 30 26 C 0.000000 27 C 2.412876 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424045 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807305 6.140255 8.074906 7.518565 8.387755 33 H 5.724500 4.787490 6.794003 6.022777 6.923368 34 H 6.984792 6.322488 8.189282 7.630350 8.475157 35 H 6.201089 4.735785 7.148525 5.915633 7.027963 36 H 7.666724 6.401558 8.731082 7.638392 8.720951 37 H 6.497584 5.640434 7.608592 6.886909 7.780740 38 H 6.924800 5.149698 7.760957 6.221487 7.457384 39 H 8.772283 6.956591 9.650658 8.027898 9.321819 40 H 11.142431 10.192726 12.370508 11.518841 12.544973 41 H 11.187984 9.439868 12.114744 10.513999 11.810259 42 H 9.236888 8.417045 10.346076 9.618845 10.521028 43 H 2.934370 4.300254 4.263922 5.301926 5.288488 44 H 9.791040 8.146093 10.496802 8.975645 10.125463 45 H 1.084572 3.401217 2.132601 3.871140 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871996 1.084061 3.405482 2.155631 48 H 3.870855 2.148121 3.405436 1.084125 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236358 3.322799 0.000000 34 H 9.838722 2.599352 1.779409 0.000000 35 H 8.276786 3.058763 4.259727 4.719456 0.000000 36 H 10.007174 2.497067 4.737580 4.538239 1.776550 37 H 9.099201 2.478859 4.892901 4.857136 1.774753 38 H 8.622234 4.034567 2.556321 3.475373 3.465765 39 H 10.471535 4.284511 4.507679 4.623011 3.500551 40 H 13.903425 4.514603 6.141098 4.682128 6.489108 41 H 12.955069 5.776751 6.575485 6.169363 5.545293 42 H 11.799481 4.751306 3.639648 2.544303 6.733446 43 H 6.629449 5.160913 4.660314 5.261524 5.932036 44 H 11.106836 6.907171 4.771392 5.186527 7.116393 45 H 4.584847 6.835931 5.985195 7.040284 6.638646 46 H 4.601286 5.572660 4.241997 5.787978 3.924564 47 H 2.673355 8.952505 7.710873 9.048709 8.151761 48 H 2.675251 8.047988 6.473111 8.134733 6.157031 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807084 0.000000 39 H 3.112131 4.660649 2.414700 0.000000 40 H 5.009902 6.209479 6.026407 4.947787 0.000000 41 H 4.499229 6.267754 4.753827 2.497872 4.296042 42 H 6.248838 7.041090 4.525612 5.267640 4.288081 43 H 6.833537 5.631225 6.633618 8.310245 9.343351 44 H 7.179942 8.307808 3.719958 4.594435 6.798946 45 H 7.953420 6.666596 7.480527 9.285839 11.195868 46 H 5.599720 5.074338 4.191387 5.927653 9.422298 47 H 9.703229 8.499300 8.807749 10.712413 13.282474 48 H 7.902924 7.329345 6.275551 7.992197 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055998 0.000000 43 H 10.455584 7.578019 0.000000 44 H 5.572034 4.163239 9.349236 0.000000 45 H 11.632941 9.331709 2.300086 10.314385 0.000000 46 H 8.414621 7.799149 4.763067 7.314034 4.292613 47 H 13.168802 11.199382 4.723369 11.467258 2.457632 48 H 10.448750 9.981453 6.318054 8.882948 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832946 0.0629147 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519519753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097778491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3173 2887. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000001863 -0.000001422 2 9 0.000000010 -0.000001184 -0.000000562 3 9 -0.000000047 0.000000888 -0.000000234 4 8 0.000000158 0.000000817 0.000000208 5 7 0.000000170 -0.000000538 0.000001826 6 7 0.000000242 -0.000000151 -0.000000750 7 7 -0.000000073 0.000000384 0.000001868 8 7 -0.000000177 -0.000000906 0.000002208 9 7 -0.000000098 0.000001032 0.000000325 10 6 -0.000000174 0.000000011 0.000000146 11 6 -0.000000026 -0.000000157 -0.000000964 12 6 -0.000000089 -0.000000603 0.000000616 13 6 -0.000000038 0.000000280 -0.000000478 14 6 -0.000000015 0.000000508 -0.000001716 15 6 -0.000000144 -0.000000632 -0.000000507 16 6 -0.000000166 -0.000000462 -0.000000021 17 6 0.000000009 0.000001153 0.000000139 18 6 -0.000000119 -0.000001028 -0.000000881 19 6 0.000000267 -0.000000155 -0.000000191 20 6 -0.000000212 0.000001339 0.000000028 21 6 0.000000181 -0.000000979 0.000002078 22 6 0.000000150 -0.000001307 -0.000000678 23 6 -0.000000050 0.000000739 -0.000000458 24 6 0.000000124 -0.000000344 -0.000000462 25 6 0.000000108 0.000000693 0.000002687 26 6 0.000000200 -0.000000810 -0.000000581 27 6 -0.000000062 0.000000644 -0.000000226 28 6 -0.000000046 -0.000000541 -0.000000231 29 6 -0.000000154 0.000000870 0.000000156 30 6 -0.000000026 0.000000391 -0.000000217 31 6 0.000000008 0.000000968 0.000000348 32 1 0.000000131 -0.000000715 -0.000001236 33 1 0.000000035 -0.000000744 0.000000759 34 1 0.000000110 -0.000001267 0.000000383 35 1 -0.000000064 0.000001108 -0.000001365 36 1 -0.000000030 0.000000897 -0.000001653 37 1 -0.000000047 0.000000383 -0.000002244 38 1 -0.000000125 0.000000891 0.000000904 39 1 -0.000000083 0.000001665 0.000000218 40 1 -0.000000006 -0.000000704 -0.000000522 41 1 -0.000000142 0.000002044 0.000000052 42 1 0.000000090 -0.000001422 0.000001657 43 1 0.000000165 -0.000002079 -0.000000966 44 1 -0.000000051 0.000000772 0.000003052 45 1 0.000000072 -0.000001543 -0.000000952 46 1 -0.000000037 0.000000903 0.000000012 47 1 0.000000089 -0.000000845 -0.000000528 48 1 -0.000000104 0.000001602 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000085 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= 5.87D-11 DEPred=-6.11D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17805 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.50743516D-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: 0.45916 0.54084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 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0.00000 0.00000 -2.99251 D43 1.20685 0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89939 -0.00000 0.00000 0.00000 0.00000 -0.89938 D45 -0.88366 0.00000 0.00000 0.00000 0.00000 -0.88365 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20947 -0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 -0.00000 -0.00000 0.00000 0.00000 -3.05924 D49 0.07891 -0.00000 -0.00000 0.00000 -0.00000 0.07891 D50 1.16215 0.00000 0.00000 0.00000 0.00000 1.16215 D51 -1.98289 0.00000 -0.00000 0.00000 -0.00000 -1.98289 D52 -0.95619 -0.00000 -0.00000 0.00000 -0.00000 -0.95619 D53 2.18196 -0.00000 -0.00000 0.00000 -0.00000 2.18196 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11359 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92872 0.00000 -0.00000 -0.00000 -0.00001 1.92871 D64 -1.21799 0.00000 -0.00001 -0.00000 -0.00001 -1.21800 D65 -2.17720 0.00000 -0.00000 -0.00000 -0.00001 -2.17720 D66 0.95928 -0.00000 -0.00001 -0.00000 -0.00001 0.95927 D67 -0.10617 0.00000 -0.00000 -0.00000 -0.00001 -0.10617 D68 3.03031 -0.00000 -0.00001 -0.00000 -0.00001 3.03030 D69 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D70 3.13350 -0.00000 -0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 -0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D86 -3.12286 0.00000 0.00001 0.00000 0.00001 -3.12285 D87 3.13062 0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93297 0.00000 0.00005 -0.00000 0.00005 -2.93292 D90 0.21046 0.00000 0.00005 -0.00000 0.00005 0.21050 D91 0.22420 0.00000 0.00006 -0.00000 0.00005 0.22425 D92 -2.91556 0.00000 0.00005 -0.00000 0.00005 -2.91551 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 0.00000 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11734 0.00000 0.00001 0.00000 0.00001 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 -0.00000 0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12259 -0.00000 -0.00000 0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.903166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717617 2.594857 2 9 0 -3.548880 -0.960040 1.777149 3 9 0 -6.994222 -0.946768 -1.385116 4 8 0 -0.814733 0.224320 -1.276515 5 7 0 -2.100888 2.015148 0.698648 6 7 0 1.550641 -1.061467 0.252428 7 7 0 -1.835318 2.723422 -0.423132 8 7 0 -3.641095 3.568944 0.632064 9 7 0 8.615204 1.016035 -1.665429 10 6 0 -1.510278 -0.227870 -0.142815 11 6 0 -0.881168 -1.590436 0.278630 12 6 0 -1.349921 0.812075 0.993755 13 6 0 -2.997594 -0.431978 -0.467433 14 6 0 -0.814177 -2.562925 -0.903297 15 6 0 0.483995 -1.421576 0.894134 16 6 0 -3.942757 -0.784140 0.493867 17 6 0 -3.470356 -0.264288 -1.768848 18 6 0 2.651107 -0.991330 1.079924 19 6 0 -5.287147 -0.962650 0.219559 20 6 0 -4.810686 -0.434007 -2.097297 21 6 0 -3.184546 2.525719 1.303065 22 6 0 2.406352 -1.310059 2.386941 23 6 0 -5.698080 -0.780109 -1.091658 24 6 0 3.944751 -0.575512 0.504436 25 6 0 -2.785564 3.642716 -0.415864 26 6 0 5.143229 -0.716516 1.213996 27 6 0 3.977275 -0.024088 -0.781767 28 6 0 6.345930 -0.307007 0.661203 29 6 0 5.175260 0.386831 -1.344818 30 6 0 6.365635 0.248600 -0.623058 31 6 0 7.609863 0.672974 -1.200398 32 1 0 -1.538173 -2.008879 1.046684 33 1 0 -0.293292 1.071681 1.084119 34 1 0 -1.708862 0.423949 1.946037 35 1 0 -0.148194 -2.172061 -1.673125 36 1 0 -1.807154 -2.710106 -1.334761 37 1 0 -0.434983 -3.531413 -0.568742 38 1 0 -0.996055 1.174837 -1.371536 39 1 0 -2.754135 -0.000370 -2.537222 40 1 0 -5.985244 -1.232221 1.001574 41 1 0 -5.166326 -0.301483 -3.111706 42 1 0 -3.592527 2.113110 2.214419 43 1 0 3.089858 -1.315513 3.222832 44 1 0 -2.856075 4.391348 -1.191434 45 1 0 5.145763 -1.161680 2.202995 46 1 0 3.049078 0.078119 -1.331596 47 1 0 7.270700 -0.420627 1.215348 48 1 0 5.193842 0.815722 -2.340326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605634 4.266513 6.290415 0.000000 5 N 5.066115 3.480172 6.087671 2.960157 0.000000 6 N 2.560480 5.323549 8.701114 3.096112 4.795658 7 N 5.960113 4.620111 6.403905 2.831143 1.352985 8 N 7.148116 4.672411 5.975293 4.776767 2.188824 9 N 9.352006 12.795356 15.734844 9.471102 11.019152 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124043 6.368028 2.390864 3.829409 12 C 3.657735 2.930788 6.372651 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855216 14 C 3.924680 4.151220 6.406018 2.812121 5.018028 15 C 1.746906 4.154131 7.832250 3.017845 4.304754 16 C 5.227046 1.353844 3.587265 3.733065 3.357146 17 C 6.243280 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239146 9.955440 4.363790 5.636111 19 C 6.532827 2.334025 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599856 21 C 5.930214 3.536668 5.813615 4.191262 1.341758 22 C 1.716892 5.996595 10.135639 5.113767 5.850004 23 C 7.487789 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610661 11.107176 5.144338 6.580197 25 C 7.092866 5.155320 6.302032 4.038604 2.088036 26 C 4.711249 8.713737 12.414754 6.525729 7.759176 27 C 4.967390 8.004191 11.026745 4.823881 6.579832 28 C 6.084898 9.978930 13.511342 7.437214 8.760282 29 C 6.286413 9.363298 12.242401 5.992586 7.731074 30 C 6.763061 10.272264 13.434858 7.210082 8.749264 31 C 8.194841 11.664050 14.694795 8.436878 9.985314 32 H 2.779296 2.382558 6.067141 3.302696 4.078061 33 H 3.339790 3.899620 7.421167 2.561741 2.075120 34 H 3.325789 2.308596 6.396130 3.350247 2.059509 35 H 4.385398 4.993801 6.960775 2.518773 5.193365 36 H 4.793107 3.972446 5.478830 3.098249 5.152578 37 H 3.834850 4.670280 7.097215 3.840662 5.928395 38 H 5.210823 4.581358 6.362342 0.972311 2.492477 39 H 6.448020 4.490700 4.494592 2.324037 3.867803 40 H 6.939632 2.571278 2.606877 5.834842 5.072020 41 H 8.342152 5.191410 2.595902 4.751921 5.411330 42 H 5.804322 3.104410 5.821601 4.844614 2.128883 43 H 2.454332 6.803616 11.093143 6.153133 6.663982 44 H 8.041789 6.158719 6.757015 4.640952 3.128744 45 H 4.446546 8.707400 12.660962 7.039567 8.054145 46 H 4.890844 7.367165 10.095599 3.866968 5.864820 47 H 6.788565 10.847576 14.509557 8.485256 9.696734 48 H 7.106887 9.825585 12.351830 6.130614 7.992939 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.966989 2.255920 0.000000 9 N 7.609352 10.661701 12.728419 0.000000 10 C 3.196924 2.982340 4.422286 10.314603 0.000000 11 C 2.488813 4.473505 5.861853 10.037636 1.558840 12 C 3.531711 2.428256 3.602864 10.315841 1.548867 13 C 4.647676 3.362945 4.198853 11.763885 1.535951 14 C 3.030254 5.405437 6.924494 10.114495 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505690 4.193469 4.365712 12.868782 2.575219 17 C 5.470966 3.662065 4.526279 12.153628 2.547002 18 C 1.378657 6.015528 7.783861 6.865634 4.403986 19 C 6.838581 5.090708 4.838905 14.168406 3.864707 20 C 6.810389 4.650269 4.984072 13.510871 3.841248 21 C 6.032722 2.199831 1.321740 12.260717 3.532137 22 C 2.313046 6.492861 7.965920 7.770602 4.786522 23 C 7.377648 5.257622 5.110447 14.436947 4.329314 24 C 2.455896 6.719565 8.645106 5.390219 5.504283 25 C 6.432622 1.322165 1.354816 11.765983 4.084403 26 C 3.735009 7.950691 9.791229 4.831918 6.808000 27 C 2.834478 6.439229 8.540981 4.834573 5.528384 28 C 4.871458 8.791592 10.712819 3.509025 7.897639 29 C 4.217419 7.446970 9.579249 3.511681 6.820490 30 C 5.066253 8.568568 10.617658 2.595390 7.904914 31 C 6.467856 9.696388 11.761318 1.159592 9.225344 32 H 3.327041 4.964205 5.975475 10.936029 2.141887 33 H 2.939748 2.716229 4.201007 9.323326 2.162234 34 H 3.962212 3.304016 3.918040 10.953519 2.197181 35 H 2.797716 5.326784 7.104463 9.325296 2.824358 36 H 4.063492 5.509546 6.830682 11.073346 2.769543 37 H 3.273784 6.411326 7.882649 10.187634 3.500153 38 H 3.758188 2.000488 4.091747 9.617062 1.934365 39 H 5.238241 3.568283 4.855005 11.447924 2.707789 40 H 7.574955 5.907519 5.355628 15.011350 4.726909 41 H 7.550670 5.241574 5.596637 13.919703 4.710246 42 H 6.354488 3.227528 2.150735 12.856340 3.920778 43 H 3.355149 7.339169 8.710667 7.736967 5.802740 44 H 7.158007 2.101002 2.148895 11.966939 4.924220 45 H 4.091412 8.409878 10.102252 5.634196 7.118828 46 H 2.460305 5.628522 7.797450 5.654457 4.721711 47 H 5.835835 9.771859 11.632892 3.488634 8.887482 48 H 4.849652 7.531537 9.719642 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860590 4.490286 17 C 3.557349 3.645103 1.394742 3.617761 4.905882 18 C 3.671236 4.389524 5.883453 4.290836 2.217207 19 C 4.450871 4.387571 2.448597 4.881511 5.828528 20 C 4.735343 4.804603 2.437983 4.682949 6.160974 21 C 4.826775 2.529446 3.452186 6.031665 5.404309 22 C 3.915530 4.533653 6.174230 4.771493 2.436466 23 C 5.073161 5.078433 2.793470 5.202540 6.524791 24 C 4.936655 5.495306 7.011511 5.345925 3.583926 25 C 5.612034 3.472841 4.080533 6.529466 6.168724 26 C 6.158897 6.674286 8.317522 6.586565 4.723123 27 C 5.213670 5.677206 6.993853 5.423880 4.118814 28 C 7.350136 7.783897 9.412272 7.668373 5.971499 29 C 6.574609 6.944620 8.260496 6.690990 5.503745 30 C 7.530688 7.903253 9.389221 7.715757 6.299608 31 C 8.911126 9.225584 10.690010 9.029051 7.717008 32 H 1.093918 2.827724 2.628512 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175105 2.618511 34 H 2.742822 1.089183 2.866754 4.223811 3.053045 35 H 2.164460 4.178691 3.549741 1.090386 2.748401 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771364 3.750356 39 H 3.737023 3.885830 2.128282 3.605529 4.927425 40 H 5.167452 5.066105 3.424094 5.669148 6.472901 41 H 5.614121 5.714872 3.422368 5.378884 7.016230 42 H 4.981466 2.865658 3.744830 6.269345 5.554744 43 H 4.951056 5.404355 7.173267 5.815709 3.496371 44 H 6.468623 4.455867 4.879414 7.253570 7.021093 45 H 6.341207 6.895787 8.601041 6.865378 4.848994 46 H 4.563303 5.029626 6.129373 4.699286 3.712494 47 H 8.288477 8.711129 10.405275 8.628055 6.867638 48 H 7.039480 7.344178 8.494946 7.041065 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490681 4.159625 6.817204 4.214694 4.792366 22 C 6.646164 7.273233 1.367401 8.000511 8.541750 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761991 1.475671 9.244403 9.134918 25 C 4.665165 4.190965 7.298573 5.279307 4.852628 26 C 9.114730 9.126649 2.510811 10.480565 10.494041 27 C 8.058029 7.516598 2.481969 9.365526 8.895331 28 C 10.301103 10.112687 3.780918 11.659906 11.493282 29 C 9.374975 8.680463 3.761655 10.664442 10.047841 30 C 10.420030 9.915776 4.270280 11.745828 11.293781 31 C 11.766764 11.134310 5.706053 13.077631 12.501995 32 H 2.754562 3.834599 4.311216 3.979138 4.803559 33 H 4.136552 4.474145 3.595208 5.461187 5.726723 34 H 2.925502 4.168561 4.665029 4.208029 5.167780 35 H 4.584854 3.832169 4.099938 5.608366 4.993955 36 H 3.407936 2.989431 5.353596 4.192835 3.844905 37 H 4.580515 4.618208 4.323665 5.546481 5.574691 38 H 4.000047 2.889828 4.899360 5.051129 4.203156 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387775 4.640406 7.064531 4.038751 5.153893 43 H 7.562227 8.310136 2.211256 8.906087 9.565533 44 H 5.550387 4.731353 8.028782 6.047009 5.284425 45 H 9.255530 9.529867 2.741097 10.621641 10.869816 46 H 7.277469 6.543046 2.667870 8.542946 7.913562 47 H 11.242522 11.148998 4.656681 12.608922 12.527318 48 H 9.698951 8.749934 4.629152 10.934659 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793855 8.835345 0.000000 24 C 7.815518 2.539696 9.776174 0.000000 25 C 2.088440 7.703356 5.338616 7.996095 0.000000 26 C 8.937106 3.036213 11.083956 1.399896 9.193754 27 C 7.882875 3.763273 9.709794 1.399801 7.701645 28 C 9.963247 4.416396 12.180087 2.421225 10.007226 29 C 9.026210 4.946949 10.938709 2.420743 8.650922 30 C 10.005058 5.212047 12.116562 2.794832 9.762551 31 C 11.234734 6.624043 13.387481 4.230629 10.839731 32 H 4.831031 4.224206 4.836032 5.693069 5.969553 33 H 3.243688 3.828591 6.113499 4.583698 3.882215 34 H 2.647356 4.487334 5.156666 5.919500 4.135011 35 H 6.336109 4.873693 5.751250 4.903360 6.507538 36 H 6.022392 5.793516 4.350092 6.404963 6.493074 37 H 6.910326 4.663011 5.961821 5.391766 7.550942 38 H 3.710507 5.645993 5.099920 5.567276 3.194695 39 H 4.616728 7.252123 3.371122 7.379535 4.215829 40 H 4.696480 8.505539 2.160668 9.964096 6.001007 41 H 5.604527 9.412640 2.142998 9.806289 5.337817 42 H 1.080399 6.909008 4.871777 8.183110 3.147900 43 H 7.603204 1.079780 9.804557 2.944167 8.505570 44 H 3.132249 8.544234 5.901772 8.590513 1.080246 45 H 9.154279 2.749586 11.339721 2.161278 9.635694 46 H 7.196544 4.020902 8.792434 2.144873 6.898402 47 H 10.862818 5.081889 13.177282 3.404603 10.968139 48 H 9.294932 5.885244 11.078801 3.404178 8.681381 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518570 8.387755 33 H 5.724533 4.787482 6.794034 6.022774 6.923383 34 H 6.984819 6.322484 8.189308 7.630349 8.475170 35 H 6.201067 4.735800 7.148507 5.915646 7.027959 36 H 7.666707 6.401571 8.731067 7.638404 8.720949 37 H 6.497558 5.640455 7.608570 6.886927 7.780737 38 H 6.924811 5.149686 7.760968 6.221478 7.457387 39 H 8.772278 6.956584 9.650654 8.027892 9.321814 40 H 11.142441 10.192727 12.370518 11.518842 12.544978 41 H 11.187979 9.439862 12.114739 10.513993 11.810254 42 H 9.236940 8.417045 10.346128 9.618851 10.521058 43 H 2.934374 4.300244 4.263923 5.301915 5.288482 44 H 9.791079 8.146077 10.496842 8.975635 10.125480 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236373 3.322798 0.000000 34 H 9.838735 2.599351 1.779409 0.000000 35 H 8.276784 3.058763 4.259731 4.719458 0.000000 36 H 10.007172 2.497068 4.737581 4.538238 1.776550 37 H 9.099199 2.478858 4.892904 4.857136 1.774753 38 H 8.622238 4.034567 2.556318 3.475373 3.465768 39 H 10.471530 4.284513 4.507677 4.623013 3.500548 40 H 13.903431 4.514607 6.141099 4.682131 6.489104 41 H 12.955064 5.776755 6.575484 6.169366 5.545289 42 H 11.799513 4.751292 3.639657 2.544305 6.733433 43 H 6.629441 5.160916 4.660310 5.261525 5.932036 44 H 11.106856 6.907166 4.771393 5.186528 7.116388 45 H 4.584848 6.835920 5.985240 7.040322 6.638611 46 H 4.601286 5.572670 4.241966 5.787958 3.924602 47 H 2.673355 8.952499 7.710913 9.048743 8.151735 48 H 2.675252 8.047996 6.473096 8.134723 6.157057 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112131 4.660648 2.414700 0.000000 40 H 5.009895 6.209474 6.026407 4.947787 0.000000 41 H 4.499226 6.267752 4.753827 2.497873 4.296042 42 H 6.248812 7.041073 4.525605 5.267617 4.288045 43 H 6.833540 5.631231 6.633608 8.310239 9.343361 44 H 7.179932 8.307802 3.719954 4.594423 6.798934 45 H 7.953389 6.666551 7.480542 9.285832 11.195879 46 H 5.599749 5.074382 4.191358 5.927644 9.422295 47 H 9.703206 8.499267 8.807765 10.712409 13.282486 48 H 7.902947 7.329377 6.275535 7.992191 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055965 0.000000 43 H 10.455582 7.578035 0.000000 44 H 5.572016 4.163240 9.349231 0.000000 45 H 11.632934 9.331778 2.300104 10.314440 0.000000 46 H 8.414615 7.799123 4.763055 7.313987 4.292613 47 H 13.168797 11.199449 4.723373 11.467314 2.457634 48 H 10.448744 9.981443 6.318041 8.882917 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524057730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102315765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000116 -0.000001728 -0.000001147 2 9 0.000000068 -0.000001207 -0.000000431 3 9 -0.000000068 0.000000889 -0.000000281 4 8 -0.000000005 0.000000822 0.000000259 5 7 -0.000000014 -0.000000401 0.000001522 6 7 -0.000000043 -0.000000168 -0.000000716 7 7 -0.000000036 0.000000277 0.000001934 8 7 0.000000035 -0.000000474 0.000002615 9 7 -0.000000115 0.000001097 0.000000406 10 6 -0.000000042 0.000000067 -0.000000018 11 6 0.000000031 -0.000000209 -0.000000980 12 6 0.000000022 -0.000000685 0.000000631 13 6 -0.000000007 0.000000286 -0.000000106 14 6 -0.000000023 0.000000587 -0.000001616 15 6 0.000000057 -0.000000621 -0.000000888 16 6 0.000000026 -0.000000367 -0.000000266 17 6 -0.000000067 0.000001165 0.000000029 18 6 0.000000033 -0.000000745 -0.000000740 19 6 -0.000000002 -0.000000172 -0.000000372 20 6 -0.000000124 0.000001363 -0.000000030 21 6 0.000000044 -0.000000972 0.000001888 22 6 0.000000112 -0.000001603 -0.000000807 23 6 -0.000000003 0.000000699 -0.000000227 24 6 0.000000084 -0.000000339 -0.000000448 25 6 0.000000024 0.000000246 0.000002575 26 6 0.000000075 -0.000000838 -0.000000622 27 6 -0.000000073 0.000000547 -0.000000103 28 6 -0.000000018 -0.000000461 -0.000000378 29 6 -0.000000018 0.000000905 0.000000116 30 6 -0.000000038 0.000000412 -0.000000043 31 6 0.000000031 0.000000842 0.000000178 32 1 0.000000054 -0.000000734 -0.000001198 33 1 0.000000056 -0.000000734 0.000000795 34 1 0.000000072 -0.000001318 0.000000431 35 1 -0.000000068 0.000001094 -0.000001366 36 1 -0.000000047 0.000000873 -0.000001662 37 1 -0.000000017 0.000000367 -0.000002271 38 1 -0.000000071 0.000000913 0.000000885 39 1 -0.000000097 0.000001667 0.000000179 40 1 0.000000046 -0.000000699 -0.000000510 41 1 -0.000000120 0.000002043 0.000000083 42 1 0.000000079 -0.000001479 0.000001624 43 1 0.000000139 -0.000002149 -0.000000953 44 1 -0.000000062 0.000000786 0.000003101 45 1 0.000000087 -0.000001461 -0.000000925 46 1 -0.000000071 0.000000861 -0.000000027 47 1 0.000000061 -0.000000791 -0.000000499 48 1 -0.000000099 0.000001547 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000014 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= -3.59D-11 DEPred=-5.90D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17805 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.07215506D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30446609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000003 0.000004 YES Predicted change in Energy=-3.275486D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717615 2.594858 2 9 0 -3.548882 -0.960044 1.777148 3 9 0 -6.994220 -0.946768 -1.385121 4 8 0 -0.814732 0.224322 -1.276512 5 7 0 -2.100890 2.015148 0.698650 6 7 0 1.550641 -1.061466 0.252429 7 7 0 -1.835317 2.723423 -0.423128 8 7 0 -3.641096 3.568944 0.632065 9 7 0 8.615203 1.016033 -1.665433 10 6 0 -1.510278 -0.227870 -0.142813 11 6 0 -0.881168 -1.590436 0.278632 12 6 0 -1.349923 0.812074 0.993758 13 6 0 -2.997594 -0.431978 -0.467433 14 6 0 -0.814177 -2.562924 -0.903296 15 6 0 0.483995 -1.421575 0.894135 16 6 0 -3.942757 -0.784142 0.493866 17 6 0 -3.470355 -0.264287 -1.768849 18 6 0 2.651108 -0.991330 1.079925 19 6 0 -5.287148 -0.962652 0.219555 20 6 0 -4.810684 -0.434005 -2.097299 21 6 0 -3.184549 2.525719 1.303065 22 6 0 2.406353 -1.310058 2.386941 23 6 0 -5.698079 -0.780109 -1.091661 24 6 0 3.944751 -0.575512 0.504436 25 6 0 -2.785563 3.642717 -0.415861 26 6 0 5.143229 -0.716513 1.213997 27 6 0 3.977275 -0.024092 -0.781769 28 6 0 6.345930 -0.307004 0.661202 29 6 0 5.175260 0.386826 -1.344821 30 6 0 6.365635 0.248599 -0.623060 31 6 0 7.609863 0.672972 -1.200401 32 1 0 -1.538173 -2.008879 1.046686 33 1 0 -0.293294 1.071681 1.084124 34 1 0 -1.708866 0.423948 1.946039 35 1 0 -0.148194 -2.172060 -1.673123 36 1 0 -1.807154 -2.710106 -1.334760 37 1 0 -0.434983 -3.531413 -0.568741 38 1 0 -0.996054 1.174839 -1.371533 39 1 0 -2.754133 -0.000367 -2.537221 40 1 0 -5.985245 -1.232224 1.001570 41 1 0 -5.166323 -0.301480 -3.111708 42 1 0 -3.592532 2.113108 2.214419 43 1 0 3.089859 -1.315512 3.222833 44 1 0 -2.856072 4.391350 -1.191430 45 1 0 5.145763 -1.161673 2.202997 46 1 0 3.049078 0.078112 -1.331599 47 1 0 7.270700 -0.420622 1.215349 48 1 0 5.193842 0.815714 -2.340330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605633 4.266513 6.290415 0.000000 5 N 5.066115 3.480173 6.087671 2.960157 0.000000 6 N 2.560480 5.323550 8.701114 3.096111 4.795659 7 N 5.960111 4.620113 6.403907 2.831143 1.352985 8 N 7.148116 4.672414 5.975294 4.776766 2.188824 9 N 9.352006 12.795359 15.734842 9.471101 11.019155 10 C 3.850978 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124043 6.368029 2.390864 3.829409 12 C 3.657735 2.930788 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924680 4.151219 6.406017 2.812122 5.018028 15 C 1.746906 4.154132 7.832251 3.017843 4.304755 16 C 5.227047 1.353844 3.587265 3.733066 3.357148 17 C 6.243280 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239148 9.955440 4.363788 5.636112 19 C 6.532829 2.334025 2.342933 4.863088 4.387376 20 C 7.389344 4.108552 2.353285 4.132157 4.599856 21 C 5.930215 3.536670 5.813614 4.191262 1.341758 22 C 1.716892 5.996597 10.135641 5.113766 5.850005 23 C 7.487791 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610664 11.107176 5.144336 6.580199 25 C 7.092865 5.155323 6.302034 4.038604 2.088036 26 C 4.711249 8.713739 12.414754 6.525727 7.759176 27 C 4.967390 8.004193 11.026744 4.823880 6.579836 28 C 6.084898 9.978932 13.511341 7.437212 8.760283 29 C 6.286413 9.363301 12.242399 5.992585 7.731078 30 C 6.763061 10.272267 13.434857 7.210081 8.749267 31 C 8.194841 11.664053 14.694793 8.436877 9.985317 32 H 2.779296 2.382558 6.067143 3.302696 4.078061 33 H 3.339787 3.899620 7.421167 2.561741 2.075120 34 H 3.325791 2.308596 6.396129 3.350247 2.059509 35 H 4.385399 4.993800 6.960773 2.518773 5.193365 36 H 4.793107 3.972443 5.478828 3.098250 5.152578 37 H 3.834850 4.670278 7.097215 3.840662 5.928395 38 H 5.210821 4.581358 6.362343 0.972311 2.492477 39 H 6.448020 4.490700 4.494592 2.324036 3.867802 40 H 6.939634 2.571278 2.606877 5.834842 5.072022 41 H 8.342153 5.191410 2.595902 4.751921 5.411329 42 H 5.804325 3.104412 5.821599 4.844614 2.128883 43 H 2.454332 6.803619 11.093145 6.153131 6.663983 44 H 8.041787 6.158723 6.757019 4.640952 3.128744 45 H 4.446546 8.707402 12.660963 7.039565 8.054144 46 H 4.890844 7.367167 10.095597 3.866968 5.864826 47 H 6.788565 10.847578 14.509557 8.485254 9.696734 48 H 7.106887 9.825588 12.351827 6.130614 7.992945 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609352 10.661701 12.728422 0.000000 10 C 3.196924 2.982341 4.422286 10.314603 0.000000 11 C 2.488813 4.473505 5.861853 10.037636 1.558840 12 C 3.531713 2.428256 3.602864 10.315844 1.548867 13 C 4.647676 3.362947 4.198854 11.763885 1.535951 14 C 3.030254 5.405438 6.924494 10.114494 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505690 4.193471 4.365714 12.868783 2.575219 17 C 5.470965 3.662066 4.526278 12.153626 2.547002 18 C 1.378657 6.015527 7.783862 6.865634 4.403986 19 C 6.838581 5.090710 4.838907 14.168406 3.864707 20 C 6.810388 4.650270 4.984071 13.510869 3.841248 21 C 6.032723 2.199831 1.321740 12.260721 3.532137 22 C 2.313047 6.492860 7.965920 7.770602 4.786522 23 C 7.377648 5.257624 5.110448 14.436945 4.329314 24 C 2.455896 6.719564 8.645108 5.390219 5.504283 25 C 6.432621 1.322165 1.354816 11.765984 4.084403 26 C 3.735010 7.950689 9.791228 4.831918 6.808000 27 C 2.834478 6.439231 8.540985 4.834573 5.528384 28 C 4.871458 8.791590 10.712820 3.509025 7.897639 29 C 4.217419 7.446972 9.579253 3.511681 6.820491 30 C 5.066253 8.568568 10.617660 2.595390 7.904915 31 C 6.467856 9.696388 11.761321 1.159592 9.225345 32 H 3.327041 4.964205 5.975476 10.936029 2.141887 33 H 2.939750 2.716228 4.201007 9.323330 2.162234 34 H 3.962215 3.304016 3.918040 10.953524 2.197181 35 H 2.797715 5.326784 7.104462 9.325295 2.824358 36 H 4.063492 5.509547 6.830681 11.073345 2.769543 37 H 3.273784 6.411327 7.882649 10.187633 3.500153 38 H 3.758186 2.000488 4.091747 9.617061 1.934365 39 H 5.238240 3.568283 4.855003 11.447920 2.707789 40 H 7.574955 5.907521 5.355631 15.011351 4.726909 41 H 7.550669 5.241575 5.596636 13.919699 4.710246 42 H 6.354490 3.227528 2.150735 12.856345 3.920778 43 H 3.355150 7.339168 8.710668 7.736968 5.802740 44 H 7.158006 2.101002 2.148895 11.966938 4.924221 45 H 4.091413 8.409874 10.102250 5.634196 7.118827 46 H 2.460304 5.628526 7.797455 5.654457 4.721712 47 H 5.835835 9.771856 11.632891 3.488634 8.887482 48 H 4.849652 7.531541 9.719647 3.493039 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490286 17 C 3.557349 3.645103 1.394742 3.617761 4.905882 18 C 3.671236 4.389526 5.883453 4.290835 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828529 20 C 4.735343 4.804603 2.437983 4.682949 6.160974 21 C 4.826775 2.529446 3.452186 6.031664 5.404310 22 C 3.915530 4.533654 6.174230 4.771493 2.436466 23 C 5.073161 5.078433 2.793470 5.202539 6.524792 24 C 4.936655 5.495308 7.011511 5.345925 3.583926 25 C 5.612035 3.472841 4.080534 6.529467 6.168724 26 C 6.158897 6.674288 8.317522 6.586566 4.723123 27 C 5.213670 5.677210 6.993853 5.423878 4.118813 28 C 7.350136 7.783899 9.412272 7.668373 5.971500 29 C 6.574609 6.944624 8.260495 6.690988 5.503745 30 C 7.530688 7.903256 9.389221 7.715756 6.299608 31 C 8.911126 9.225587 10.690009 9.029050 7.717008 32 H 1.093918 2.827723 2.628513 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175106 2.618511 34 H 2.742822 1.089183 2.866754 4.223811 3.053047 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771365 3.750355 39 H 3.737023 3.885830 2.128282 3.605529 4.927424 40 H 5.167452 5.066105 3.424094 5.669146 6.472902 41 H 5.614122 5.714872 3.422368 5.378884 7.016230 42 H 4.981466 2.865658 3.744830 6.269344 5.554746 43 H 4.951056 5.404356 7.173268 5.815709 3.496371 44 H 6.468624 4.455867 4.879416 7.253571 7.021092 45 H 6.341208 6.895787 8.601041 6.865380 4.848995 46 H 4.563303 5.029632 6.129373 4.699282 3.712494 47 H 8.288478 8.711130 10.405275 8.628056 6.867638 48 H 7.039480 7.344183 8.494946 7.041062 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490682 4.159624 6.817207 4.214694 4.792365 22 C 6.646166 7.273233 1.367401 8.000513 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761990 1.475672 9.244403 9.134917 25 C 4.665167 4.190965 7.298572 5.279309 4.852629 26 C 9.114731 9.126648 2.510811 10.480566 10.494041 27 C 8.058030 7.516596 2.481969 9.365526 8.895329 28 C 10.301104 10.112686 3.780918 11.659906 11.493280 29 C 9.374976 8.680461 3.761655 10.664443 10.047839 30 C 10.420031 9.915775 4.270281 11.745828 11.293779 31 C 11.766765 11.134308 5.706053 13.077631 12.501993 32 H 2.754563 3.834601 4.311216 3.979139 4.803561 33 H 4.136552 4.474145 3.595210 5.461187 5.726723 34 H 2.925502 4.168561 4.665033 4.208029 5.167779 35 H 4.584852 3.832168 4.099937 5.608364 4.993954 36 H 3.407933 2.989432 5.353595 4.192833 3.844905 37 H 4.580514 4.618209 4.323665 5.546480 5.574691 38 H 4.000047 2.889828 4.899359 5.051130 4.203156 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387775 4.640404 7.064534 4.038751 5.153891 43 H 7.562229 8.310136 2.211256 8.906089 9.565534 44 H 5.550390 4.731354 8.028781 6.047012 5.284427 45 H 9.255531 9.529866 2.741097 10.621642 10.869816 46 H 7.277470 6.543044 2.667870 8.542946 7.913560 47 H 11.242522 11.148997 4.656681 12.608923 12.527317 48 H 9.698952 8.749932 4.629152 10.934658 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866305 0.000000 23 C 4.793855 8.835346 0.000000 24 C 7.815520 2.539696 9.776174 0.000000 25 C 2.088440 7.703355 5.338618 7.996095 0.000000 26 C 8.937107 3.036213 11.083956 1.399896 9.193752 27 C 7.882880 3.763274 9.709793 1.399801 7.701647 28 C 9.963249 4.416396 12.180086 2.421225 10.007224 29 C 9.026215 4.946950 10.938708 2.420743 8.650925 30 C 10.005061 5.212047 12.116561 2.794832 9.762551 31 C 11.234738 6.624043 13.387479 4.230629 10.839731 32 H 4.831031 4.224207 4.836034 5.693069 5.969553 33 H 3.243688 3.828591 6.113499 4.583701 3.882214 34 H 2.647356 4.487337 5.156666 5.919504 4.135012 35 H 6.336108 4.873693 5.751248 4.903359 6.507538 36 H 6.022391 5.793516 4.350090 6.404962 6.493074 37 H 6.910326 4.663011 5.961820 5.391765 7.550943 38 H 3.710507 5.645991 5.099921 5.567274 3.194695 39 H 4.616726 7.252122 3.371122 7.379533 4.215829 40 H 4.696481 8.505541 2.160668 9.964098 6.001010 41 H 5.604525 9.412640 2.142998 9.806287 5.337818 42 H 1.080399 6.909012 4.871776 8.183114 3.147900 43 H 7.603206 1.079780 9.804558 2.944168 8.505569 44 H 3.132249 8.544233 5.901775 8.590511 1.080246 45 H 9.154279 2.749586 11.339721 2.161278 9.635690 46 H 7.196550 4.020902 8.792433 2.144873 6.898407 47 H 10.862819 5.081889 13.177282 3.404603 10.968136 48 H 9.294939 5.885244 11.078799 3.404178 8.681385 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724534 4.787488 6.794036 6.022780 6.923387 34 H 6.984822 6.322490 8.189311 7.630355 8.475174 35 H 6.201068 4.735797 7.148507 5.915644 7.027958 36 H 7.666707 6.401569 8.731067 7.638402 8.720948 37 H 6.497559 5.640452 7.608571 6.886924 7.780736 38 H 6.924808 5.149685 7.760966 6.221478 7.457386 39 H 8.772276 6.956582 9.650651 8.027889 9.321811 40 H 11.142443 10.192727 12.370519 11.518843 12.544979 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236943 8.417051 10.346131 9.618857 10.521063 43 H 2.934374 4.300245 4.263922 5.301916 5.288482 44 H 9.791076 8.146078 10.496838 8.975636 10.125479 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236378 3.322796 0.000000 34 H 9.838740 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259732 4.719458 0.000000 36 H 10.007171 2.497068 4.737581 4.538237 1.776550 37 H 9.099198 2.478858 4.892904 4.857137 1.774753 38 H 8.622237 4.034567 2.556318 3.475373 3.465769 39 H 10.471527 4.284515 4.507677 4.623012 3.500547 40 H 13.903432 4.514607 6.141099 4.682131 6.489101 41 H 12.955060 5.776757 6.575484 6.169365 5.545287 42 H 11.799518 4.751292 3.639657 2.544305 6.733432 43 H 6.629442 5.160916 4.660310 5.261528 5.932036 44 H 11.106854 6.907167 4.771392 5.186528 7.116388 45 H 4.584848 6.835921 5.985239 7.040324 6.638612 46 H 4.601286 5.572669 4.241974 5.787965 3.924597 47 H 2.673355 8.952500 7.710914 9.048746 8.151736 48 H 2.675252 8.047995 6.473104 8.134729 6.157054 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112132 4.660649 2.414700 0.000000 40 H 5.009892 6.209473 6.026408 4.947787 0.000000 41 H 4.499227 6.267752 4.753827 2.497873 4.296042 42 H 6.248811 7.041073 4.525604 5.267615 4.288045 43 H 6.833540 5.631231 6.633605 8.310238 9.343364 44 H 7.179934 8.307803 3.719953 4.594423 6.798938 45 H 7.953390 6.666553 7.480539 9.285831 11.195881 46 H 5.599746 5.074377 4.191359 5.927642 9.422295 47 H 9.703207 8.499268 8.807762 10.712407 13.282488 48 H 7.902944 7.329373 6.275536 7.992187 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055963 0.000000 43 H 10.455582 7.578039 0.000000 44 H 5.572018 4.163240 9.349229 0.000000 45 H 11.632933 9.331780 2.300103 10.314435 0.000000 46 H 8.414612 7.799130 4.763055 7.313991 4.292613 47 H 13.168795 11.199452 4.723373 11.467309 2.457634 48 H 10.448740 9.981450 6.318042 8.882920 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522948894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101206970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3348 2939. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000116 -0.000001755 -0.000001144 2 9 0.000000077 -0.000001196 -0.000000427 3 9 -0.000000052 0.000000894 -0.000000266 4 8 -0.000000028 0.000000843 0.000000252 5 7 0.000000026 -0.000000480 0.000001479 6 7 0.000000003 -0.000000184 -0.000000710 7 7 -0.000000054 0.000000266 0.000001945 8 7 -0.000000005 -0.000000454 0.000002590 9 7 -0.000000066 0.000001117 0.000000399 10 6 -0.000000029 0.000000070 -0.000000009 11 6 0.000000005 -0.000000188 -0.000000970 12 6 0.000000049 -0.000000683 0.000000670 13 6 -0.000000010 0.000000298 -0.000000129 14 6 -0.000000031 0.000000582 -0.000001618 15 6 0.000000070 -0.000000614 -0.000000868 16 6 -0.000000002 -0.000000365 -0.000000279 17 6 -0.000000057 0.000001144 0.000000045 18 6 -0.000000006 -0.000000771 -0.000000717 19 6 0.000000017 -0.000000161 -0.000000363 20 6 -0.000000113 0.000001355 -0.000000015 21 6 0.000000103 -0.000000889 0.000001923 22 6 0.000000088 -0.000001572 -0.000000854 23 6 -0.000000027 0.000000701 -0.000000238 24 6 0.000000076 -0.000000353 -0.000000464 25 6 -0.000000008 0.000000230 0.000002580 26 6 0.000000108 -0.000000813 -0.000000625 27 6 -0.000000041 0.000000553 -0.000000155 28 6 0.000000014 -0.000000436 -0.000000476 29 6 0.000000026 0.000000918 0.000000166 30 6 0.000000014 0.000000422 -0.000000039 31 6 -0.000000154 0.000000777 0.000000248 32 1 0.000000056 -0.000000721 -0.000001214 33 1 0.000000041 -0.000000739 0.000000789 34 1 0.000000082 -0.000001309 0.000000411 35 1 -0.000000062 0.000001098 -0.000001370 36 1 -0.000000045 0.000000869 -0.000001664 37 1 -0.000000014 0.000000362 -0.000002268 38 1 -0.000000069 0.000000889 0.000000889 39 1 -0.000000106 0.000001656 0.000000175 40 1 0.000000044 -0.000000691 -0.000000510 41 1 -0.000000124 0.000002040 0.000000073 42 1 0.000000081 -0.000001486 0.000001628 43 1 0.000000140 -0.000002140 -0.000000943 44 1 -0.000000073 0.000000766 0.000003102 45 1 0.000000086 -0.000001508 -0.000000928 46 1 -0.000000072 0.000000907 0.000000007 47 1 0.000000039 -0.000000837 -0.000000528 48 1 -0.000000114 0.000001584 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000861 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 0.000000047 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 Trust test= 0.00D+00 RLast= 8.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.61595407D-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= 2.30446609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 0.00000 0.00000 -0.00000 -0.00000 2.78862 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 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0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 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0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.414977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717606 2.594861 2 9 0 -3.548878 -0.960020 1.777156 3 9 0 -6.994223 -0.946769 -1.385106 4 8 0 -0.814732 0.224314 -1.276519 5 7 0 -2.100888 2.015151 0.698637 6 7 0 1.550642 -1.061467 0.252429 7 7 0 -1.835327 2.723417 -0.423150 8 7 0 -3.641106 3.568935 0.632044 9 7 0 8.615208 1.016040 -1.665417 10 6 0 -1.510277 -0.227870 -0.142816 11 6 0 -0.881167 -1.590435 0.278634 12 6 0 -1.349917 0.812081 0.993747 13 6 0 -2.997593 -0.431980 -0.467432 14 6 0 -0.814176 -2.562928 -0.903289 15 6 0 0.483996 -1.421573 0.894138 16 6 0 -3.942756 -0.784131 0.493873 17 6 0 -3.470356 -0.264301 -1.768848 18 6 0 2.651108 -0.991329 1.079925 19 6 0 -5.287147 -0.962641 0.219567 20 6 0 -4.810687 -0.434020 -2.097294 21 6 0 -3.184547 2.525720 1.303053 22 6 0 2.406354 -1.310048 2.386944 23 6 0 -5.698081 -0.780110 -1.091651 24 6 0 3.944753 -0.575513 0.504437 25 6 0 -2.785579 3.642704 -0.415887 26 6 0 5.143237 -0.716572 1.213976 27 6 0 3.977271 -0.024034 -0.781743 28 6 0 6.345938 -0.307061 0.661185 29 6 0 5.175256 0.386887 -1.344791 30 6 0 6.365638 0.248602 -0.623051 31 6 0 7.609867 0.672979 -1.200388 32 1 0 -1.538172 -2.008875 1.046690 33 1 0 -0.293288 1.071689 1.084105 34 1 0 -1.708853 0.423961 1.946033 35 1 0 -0.148191 -2.172068 -1.673117 36 1 0 -1.807153 -2.710109 -1.334754 37 1 0 -0.434985 -3.531416 -0.568730 38 1 0 -0.996061 1.174829 -1.371549 39 1 0 -2.754135 -0.000390 -2.537224 40 1 0 -5.985244 -1.232202 1.001585 41 1 0 -5.166327 -0.301504 -3.111704 42 1 0 -3.592522 2.113116 2.214413 43 1 0 3.089860 -1.315493 3.222835 44 1 0 -2.856098 4.391330 -1.191463 45 1 0 5.145774 -1.161783 2.202953 46 1 0 3.049068 0.078213 -1.331556 47 1 0 7.270714 -0.420724 1.215313 48 1 0 5.193834 0.815821 -2.340280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605634 4.266513 6.290416 0.000000 5 N 5.066115 3.480162 6.087667 2.960158 0.000000 6 N 2.560480 5.323550 8.701115 3.096113 4.795660 7 N 5.960117 4.620099 6.403893 2.831143 1.352985 8 N 7.148116 4.672389 5.975272 4.776765 2.188824 9 N 9.352003 12.795355 15.734851 9.471106 11.019150 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124047 6.368029 2.390864 3.829409 12 C 3.657736 2.930785 6.372652 2.405411 1.448595 13 C 5.008645 2.370848 4.132818 2.418724 2.855214 14 C 3.924680 4.151228 6.406020 2.812120 5.018028 15 C 1.746906 4.154133 7.832250 3.017845 4.304755 16 C 5.227045 1.353843 3.587264 3.733066 3.357140 17 C 6.243278 3.614462 3.609800 2.744717 3.627648 18 C 2.535911 6.239146 9.955440 4.363791 5.636113 19 C 6.532826 2.334024 2.342933 4.863088 4.387369 20 C 7.389341 4.108553 2.353286 4.132158 4.599857 21 C 5.930212 3.536650 5.813606 4.191262 1.341758 22 C 1.716892 5.996594 10.135639 5.113768 5.850005 23 C 7.487788 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610661 11.107178 5.144339 6.580200 25 C 7.092869 5.155302 6.302010 4.038603 2.088036 26 C 4.711248 8.713742 12.414756 6.525736 7.759203 27 C 4.967387 8.004183 11.026748 4.823875 6.579803 28 C 6.084896 9.978935 13.511345 7.437221 8.760305 29 C 6.286410 9.363291 12.242405 5.992583 7.731049 30 C 6.763059 10.272263 13.434862 7.210085 8.749264 31 C 8.194838 11.664049 14.694800 8.436881 9.985313 32 H 2.779296 2.382565 6.067140 3.302696 4.078061 33 H 3.339795 3.899620 7.421167 2.561737 2.075120 34 H 3.325786 2.308596 6.396134 3.350247 2.059509 35 H 4.385397 4.993808 6.960780 2.518773 5.193366 36 H 4.793108 3.972456 5.478832 3.098246 5.152577 37 H 3.834850 4.670288 7.097216 3.840662 5.928394 38 H 5.210827 4.581353 6.362335 0.972311 2.492479 39 H 6.448018 4.490700 4.494592 2.324038 3.867808 40 H 6.939632 2.571278 2.606876 5.834843 5.072012 41 H 8.342150 5.191410 2.595903 4.751923 5.411332 42 H 5.804318 3.104395 5.821598 4.844615 2.128884 43 H 2.454334 6.803616 11.093142 6.153132 6.663980 44 H 8.041793 6.158700 6.756987 4.640951 3.128744 45 H 4.446545 8.707409 12.660960 7.039575 8.054190 46 H 4.890841 7.367151 10.095601 3.866953 5.864764 47 H 6.788564 10.847584 14.509560 8.485266 9.696771 48 H 7.106884 9.825575 12.351835 6.130607 7.992896 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.966992 2.255919 0.000000 9 N 7.609353 10.661709 12.728426 0.000000 10 C 3.196925 2.982339 4.422281 10.314604 0.000000 11 C 2.488813 4.473505 5.861848 10.037638 1.558840 12 C 3.531710 2.428256 3.602863 10.315836 1.548868 13 C 4.647677 3.362938 4.198842 11.763889 1.535951 14 C 3.030253 5.405435 6.924487 10.114501 2.552522 15 C 1.295840 4.929041 6.479994 8.866222 2.545058 16 C 5.505691 4.193458 4.365692 12.868784 2.575219 17 C 5.470965 3.662060 4.526271 12.153634 2.547002 18 C 1.378657 6.015536 7.783866 6.865633 4.403986 19 C 6.838582 5.090695 4.838881 14.168409 3.864707 20 C 6.810389 4.650262 4.984060 13.510879 3.841248 21 C 6.032722 2.199831 1.321740 12.260716 3.532135 22 C 2.313047 6.492867 7.965922 7.770597 4.786522 23 C 7.377648 5.257610 5.110427 14.436952 4.329314 24 C 2.455896 6.719574 8.645113 5.390218 5.504284 25 C 6.432627 1.322165 1.354816 11.765995 4.084399 26 C 3.735005 7.950727 9.791266 4.831917 6.808007 27 C 2.834485 6.439206 8.540953 4.834573 5.528377 28 C 4.871455 8.791625 10.712854 3.509025 7.897645 29 C 4.217424 7.446950 9.579225 3.511681 6.820485 30 C 5.066254 8.568576 10.617664 2.595390 7.904915 31 C 6.467858 9.696395 11.761325 1.159592 9.225346 32 H 3.327041 4.964204 5.975468 10.936030 2.141887 33 H 2.939748 2.716231 4.201010 9.323318 2.162234 34 H 3.962209 3.304017 3.918039 10.953509 2.197182 35 H 2.797713 5.326784 7.104459 9.325302 2.824359 36 H 4.063491 5.509540 6.830672 11.073352 2.769542 37 H 3.273784 6.411325 7.882642 10.187643 3.500153 38 H 3.758194 2.000488 4.091747 9.617071 1.934364 39 H 5.238240 3.568284 4.855004 11.447931 2.707789 40 H 7.574956 5.907504 5.355601 15.011352 4.726909 41 H 7.550670 5.241568 5.596628 13.919712 4.710247 42 H 6.354486 3.227528 2.150735 12.856334 3.920777 43 H 3.355150 7.339173 8.710668 7.736958 5.802739 44 H 7.158015 2.101002 2.148895 11.966957 4.924216 45 H 4.091403 8.409932 10.102312 5.634197 7.118837 46 H 2.460318 5.628465 7.797390 5.654458 4.721696 47 H 5.835831 9.771907 11.632945 3.488633 8.887492 48 H 4.849660 7.531495 9.719595 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891776 3.867122 2.493729 0.000000 16 C 3.173291 3.085544 1.393360 3.860595 4.490286 17 C 3.557347 3.645105 1.394742 3.617758 4.905881 18 C 3.671235 4.389524 5.883453 4.290834 2.217206 19 C 4.450873 4.387570 2.448597 4.881515 5.828529 20 C 4.735341 4.804605 2.437983 4.682948 6.160973 21 C 4.826771 2.529446 3.452181 6.031661 5.404307 22 C 3.915531 4.533652 6.174229 4.771494 2.436466 23 C 5.073161 5.078433 2.793470 5.202542 6.524791 24 C 4.936655 5.495305 7.011512 5.345925 3.583926 25 C 5.612031 3.472841 4.080522 6.529461 6.168727 26 C 6.158892 6.674304 8.317526 6.586548 4.723119 27 C 5.213677 5.677181 6.993850 5.423902 4.118818 28 C 7.350132 7.783911 9.412277 7.668360 5.971497 29 C 6.574616 6.944598 8.260494 6.691011 5.503749 30 C 7.530689 7.903248 9.389223 7.715761 6.299608 31 C 8.911128 9.225579 10.690012 9.029056 7.717009 32 H 1.093918 2.827726 2.628512 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175105 2.618513 34 H 2.742822 1.089183 2.866758 4.223812 3.053042 35 H 2.164459 4.178691 3.549743 1.090386 2.748400 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222264 2.418972 2.721285 3.771363 3.750360 39 H 3.737019 3.885833 2.128281 3.605521 4.927423 40 H 5.167455 5.066104 3.424095 5.669155 6.472903 41 H 5.614119 5.714875 3.422368 5.378881 7.016229 42 H 4.981463 2.865658 3.744829 6.269343 5.554741 43 H 4.951057 5.404352 7.173266 5.815710 3.496371 44 H 6.468620 4.455866 4.879401 7.253564 7.021096 45 H 6.341196 6.895819 8.601046 6.865344 4.848986 46 H 4.563316 5.029579 6.129365 4.699329 3.712502 47 H 8.288472 8.711153 10.405282 8.628033 6.867634 48 H 7.039491 7.344143 8.494943 7.041099 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790906 0.000000 19 C 1.383653 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490668 4.159624 6.817206 4.214680 4.792364 22 C 6.646164 7.273233 1.367401 8.000510 8.541750 23 C 2.365390 2.384829 8.629561 1.386173 1.385123 24 C 7.890274 7.761992 1.475672 9.244403 9.134920 25 C 4.665147 4.190956 7.298582 5.279285 4.852615 26 C 9.114734 9.126652 2.510810 10.480568 10.494044 27 C 8.058025 7.516599 2.481969 9.365524 8.895334 28 C 10.301107 10.112691 3.780917 11.659909 11.493286 29 C 9.374973 8.680466 3.761655 10.664442 10.047846 30 C 10.420031 9.915781 4.270280 11.745830 11.293786 31 C 11.766766 11.134316 5.706052 13.077633 12.502002 32 H 2.754565 3.834596 4.311215 3.979139 4.803557 33 H 4.136552 4.474146 3.595209 5.461186 5.726723 34 H 2.925505 4.168566 4.665024 4.208033 5.167785 35 H 4.584860 3.832170 4.099935 5.608372 4.993957 36 H 3.407942 2.989426 5.353594 4.192842 3.844902 37 H 4.580519 4.618204 4.323665 5.546485 5.574688 38 H 4.000042 2.889823 4.899368 5.051123 4.203151 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163554 8.897073 3.398392 1.083083 42 H 3.387767 4.640410 7.064529 4.038743 5.153896 43 H 7.562226 8.310135 2.211255 8.906086 9.565532 44 H 5.550367 4.731340 8.028794 6.046983 5.284406 45 H 9.255536 9.529868 2.741095 10.621643 10.869815 46 H 7.277461 6.543045 2.667871 8.542941 7.913564 47 H 11.242529 11.149004 4.656681 12.608928 12.527322 48 H 9.698946 8.749937 4.629152 10.934657 10.085217 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793847 8.835344 0.000000 24 C 7.815520 2.539695 9.776175 0.000000 25 C 2.088441 7.703362 5.338596 7.996107 0.000000 26 C 8.937135 3.036215 11.083958 1.399895 9.193795 27 C 7.882845 3.763268 9.709795 1.399801 7.701621 28 C 9.963272 4.416396 12.180090 2.421224 10.007264 29 C 9.026183 4.946944 10.938712 2.420742 8.650902 30 C 10.005057 5.212043 12.116565 2.794831 9.762562 31 C 11.234733 6.624039 13.387485 4.230628 10.839742 32 H 4.831027 4.224207 4.836032 5.693069 5.969548 33 H 3.243690 3.828593 6.113499 4.583697 3.882218 34 H 2.647355 4.487328 5.156670 5.919494 4.135011 35 H 6.336107 4.873692 5.751254 4.903358 6.507536 36 H 6.022387 5.793517 4.350094 6.404962 6.493064 37 H 6.910322 4.663013 5.961821 5.391767 7.550938 38 H 3.710508 5.645999 5.099914 5.567285 3.194695 39 H 4.616732 7.252122 3.371122 7.379537 4.215827 40 H 4.696463 8.505539 2.160668 9.964097 6.000983 41 H 5.604527 9.412640 2.142998 9.806291 5.337806 42 H 1.080399 6.909004 4.871775 8.183108 3.147900 43 H 7.603200 1.079780 9.804556 2.944164 8.505575 44 H 3.132250 8.544244 5.901747 8.590528 1.080246 45 H 9.154329 2.749592 11.339721 2.161278 9.635755 46 H 7.196486 4.020895 8.792434 2.144873 6.898344 47 H 10.862859 5.081891 13.177287 3.404603 10.968195 48 H 9.294886 5.885237 11.078804 3.404178 8.681336 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140266 8.074898 7.518575 8.387756 33 H 5.724556 4.787449 6.794051 6.022745 6.923377 34 H 6.984831 6.322457 8.189315 7.630325 8.475161 35 H 6.201047 4.735825 7.148492 5.915669 7.027962 36 H 7.666690 6.401591 8.731054 7.638424 8.720952 37 H 6.497534 5.640488 7.608553 6.886957 7.780743 38 H 6.924833 5.149677 7.760989 6.221472 7.457396 39 H 8.772280 6.956587 9.650658 8.027896 9.321819 40 H 11.142445 10.192724 12.370522 11.518841 12.544979 41 H 11.187980 9.439867 12.114742 10.514001 11.810260 42 H 9.236964 8.417014 10.346147 9.618822 10.521053 43 H 2.934379 4.300233 4.263922 5.301904 5.288474 44 H 9.791126 8.146056 10.496887 8.975618 10.125497 45 H 1.084572 3.401218 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236366 3.322802 0.000000 34 H 9.838725 2.599354 1.779409 0.000000 35 H 8.276789 3.058763 4.259729 4.719458 0.000000 36 H 10.007177 2.497069 4.737580 4.538240 1.776550 37 H 9.099207 2.478857 4.892905 4.857137 1.774753 38 H 8.622247 4.034567 2.556318 3.475374 3.465768 39 H 10.471537 4.284509 4.507677 4.623017 3.500544 40 H 13.903432 4.514610 6.141099 4.682134 6.489111 41 H 12.955072 5.776752 6.575484 6.169371 5.545289 42 H 11.799507 4.751288 3.639658 2.544304 6.733432 43 H 6.629433 5.160917 4.660310 5.261517 5.932035 44 H 11.106873 6.907161 4.771396 5.186527 7.116385 45 H 4.584848 6.835908 5.985282 7.040348 6.638574 46 H 4.601286 5.572680 4.241905 5.787914 3.924653 47 H 2.673354 8.952493 7.710942 9.048761 8.151711 48 H 2.675252 8.048005 6.473051 8.134687 6.157096 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968875 4.807085 0.000000 39 H 3.112120 4.660640 2.414698 0.000000 40 H 5.009904 6.209480 6.026401 4.947787 0.000000 41 H 4.499221 6.267747 4.753822 2.497873 4.296041 42 H 6.248811 7.041070 4.525606 5.267624 4.288033 43 H 6.833542 5.631235 6.633612 8.310238 9.343361 44 H 7.179920 8.307796 3.719952 4.594418 6.798906 45 H 7.953356 6.666502 7.480571 9.285832 11.195883 46 H 5.599789 5.074441 4.191328 5.927645 9.422289 47 H 9.703184 8.499236 8.807792 10.712414 13.282492 48 H 7.902980 7.329425 6.275518 7.992197 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055970 0.000000 43 H 10.455581 7.578027 0.000000 44 H 5.571999 4.163240 9.349238 0.000000 45 H 11.632931 9.331822 2.300123 10.314507 0.000000 46 H 8.414620 7.799067 4.763041 7.313931 4.292612 47 H 13.168800 11.199484 4.723378 11.467378 2.457636 48 H 10.448754 9.981396 6.318027 8.882874 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528816561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107074147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2285 2025. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000101 -0.000001586 -0.000000883 2 9 0.000000138 -0.000001236 -0.000000376 3 9 -0.000000102 0.000000879 -0.000000334 4 8 -0.000000257 0.000000832 0.000000207 5 7 0.000000032 -0.000000508 0.000001459 6 7 -0.000000085 -0.000000246 -0.000000678 7 7 0.000000025 0.000000222 0.000002126 8 7 0.000000098 -0.000000127 0.000002765 9 7 -0.000000026 0.000001178 0.000000401 10 6 0.000000108 0.000000167 -0.000000072 11 6 0.000000101 -0.000000329 -0.000000864 12 6 0.000000062 -0.000000709 0.000000676 13 6 -0.000000037 0.000000238 0.000000155 14 6 -0.000000054 0.000000657 -0.000001525 15 6 0.000000016 -0.000000608 -0.000001190 16 6 0.000000192 -0.000000257 -0.000000540 17 6 -0.000000129 0.000001154 -0.000000034 18 6 0.000000271 -0.000000439 -0.000000519 19 6 -0.000000141 -0.000000203 -0.000000432 20 6 0.000000070 0.000001406 -0.000000093 21 6 -0.000000061 -0.000000912 0.000001630 22 6 0.000000080 -0.000001827 -0.000001160 23 6 -0.000000037 0.000000665 -0.000000010 24 6 -0.000000149 -0.000000312 -0.000000531 25 6 -0.000000159 0.000000063 0.000002511 26 6 -0.000000102 -0.000000838 -0.000000622 27 6 0.000000024 0.000000417 0.000000007 28 6 0.000000145 -0.000000408 -0.000000409 29 6 -0.000000164 0.000000911 0.000000020 30 6 -0.000000072 0.000000424 0.000000096 31 6 0.000000013 0.000000735 0.000000097 32 1 0.000000002 -0.000000695 -0.000001198 33 1 0.000000027 -0.000000748 0.000000808 34 1 0.000000083 -0.000001329 0.000000415 35 1 -0.000000064 0.000001081 -0.000001399 36 1 -0.000000059 0.000000855 -0.000001683 37 1 0.000000002 0.000000340 -0.000002282 38 1 0.000000020 0.000000892 0.000000873 39 1 -0.000000095 0.000001690 0.000000170 40 1 0.000000076 -0.000000702 -0.000000498 41 1 -0.000000129 0.000002046 0.000000074 42 1 0.000000099 -0.000001569 0.000001597 43 1 0.000000131 -0.000002226 -0.000000913 44 1 -0.000000054 0.000000776 0.000003153 45 1 0.000000123 -0.000001436 -0.000000898 46 1 -0.000000025 0.000000879 -0.000000009 47 1 0.000000042 -0.000000794 -0.000000494 48 1 -0.000000081 0.000001536 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000000866 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 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= -1.32D-11 DEPred=-2.41D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17805 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.33944056D-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= 2.30446606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 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-0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02609 D103 0.01000 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.819113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717617 2.594858 2 9 0 -3.548879 -0.960042 1.777150 3 9 0 -6.994222 -0.946770 -1.385115 4 8 0 -0.814734 0.224317 -1.276516 5 7 0 -2.100887 2.015149 0.698644 6 7 0 1.550640 -1.061466 0.252429 7 7 0 -1.835314 2.723421 -0.423136 8 7 0 -3.641089 3.568950 0.632058 9 7 0 8.615202 1.016042 -1.665427 10 6 0 -1.510278 -0.227871 -0.142815 11 6 0 -0.881169 -1.590437 0.278632 12 6 0 -1.349922 0.812075 0.993753 13 6 0 -2.997594 -0.431980 -0.467433 14 6 0 -0.814178 -2.562927 -0.903294 15 6 0 0.483994 -1.421576 0.894135 16 6 0 -3.942757 -0.784142 0.493868 17 6 0 -3.470357 -0.264290 -1.768848 18 6 0 2.651107 -0.991330 1.079925 19 6 0 -5.287148 -0.962652 0.219560 20 6 0 -4.810687 -0.434008 -2.097296 21 6 0 -3.184544 2.525723 1.303059 22 6 0 2.406353 -1.310061 2.386941 23 6 0 -5.698081 -0.780111 -1.091656 24 6 0 3.944751 -0.575511 0.504437 25 6 0 -2.785558 3.642718 -0.415870 26 6 0 5.143230 -0.716525 1.213992 27 6 0 3.977273 -0.024077 -0.781762 28 6 0 6.345930 -0.307015 0.661199 29 6 0 5.175257 0.386843 -1.344813 30 6 0 6.365634 0.248603 -0.623057 31 6 0 7.609862 0.672979 -1.200397 32 1 0 -1.538173 -2.008879 1.046687 33 1 0 -0.293293 1.071680 1.084119 34 1 0 -1.708865 0.423951 1.946035 35 1 0 -0.148196 -2.172065 -1.673123 36 1 0 -1.807155 -2.710110 -1.334757 37 1 0 -0.434984 -3.531415 -0.568738 38 1 0 -0.996053 1.174834 -1.371538 39 1 0 -2.754136 -0.000371 -2.537221 40 1 0 -5.985244 -1.232223 1.001576 41 1 0 -5.166327 -0.301484 -3.111705 42 1 0 -3.592527 2.113115 2.214413 43 1 0 3.089859 -1.315516 3.222832 44 1 0 -2.856065 4.391350 -1.191439 45 1 0 5.145765 -1.161698 2.202987 46 1 0 3.049074 0.078137 -1.331588 47 1 0 7.270702 -0.420642 1.215341 48 1 0 5.193838 0.815742 -2.340317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605635 4.266513 6.290415 0.000000 5 N 5.066117 3.480175 6.087671 2.960156 0.000000 6 N 2.560480 5.323548 8.701114 3.096111 4.795656 7 N 5.960113 4.620116 6.403908 2.831142 1.352985 8 N 7.148119 4.672420 5.975300 4.776767 2.188824 9 N 9.352006 12.795355 15.734844 9.471102 11.019148 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124041 6.368029 2.390864 3.829409 12 C 3.657737 2.930789 6.372650 2.405412 1.448595 13 C 5.008646 2.370847 4.132818 2.418723 2.855216 14 C 3.924679 4.151218 6.406018 2.812121 5.018028 15 C 1.746906 4.154130 7.832250 3.017844 4.304754 16 C 5.227046 1.353844 3.587265 3.733065 3.357148 17 C 6.243280 3.614462 3.609800 2.744715 3.627644 18 C 2.535912 6.239145 9.955440 4.363790 5.636111 19 C 6.532827 2.334025 2.342934 4.863088 4.387377 20 C 7.389343 4.108552 2.353286 4.132156 4.599855 21 C 5.930217 3.536674 5.813616 4.191262 1.341758 22 C 1.716892 5.996595 10.135640 5.113769 5.850007 23 C 7.487789 3.589080 1.339357 4.989000 4.894737 24 C 3.983821 7.610660 11.107176 5.144337 6.580196 25 C 7.092867 5.155327 6.302038 4.038604 2.088036 26 C 4.711249 8.713737 12.414754 6.525730 7.759179 27 C 4.967389 8.004188 11.026745 4.823879 6.579823 28 C 6.084898 9.978930 13.511342 7.437215 8.760284 29 C 6.286413 9.363296 12.242401 5.992584 7.731065 30 C 6.763061 10.272263 13.434858 7.210082 8.749261 31 C 8.194840 11.664049 14.694794 8.436878 9.985311 32 H 2.779295 2.382556 6.067142 3.302696 4.078061 33 H 3.339790 3.899620 7.421167 2.561742 2.075120 34 H 3.325793 2.308595 6.396127 3.350247 2.059509 35 H 4.385399 4.993799 6.960774 2.518772 5.193365 36 H 4.793106 3.972443 5.478829 3.098250 5.152579 37 H 3.834848 4.670278 7.097216 3.840662 5.928395 38 H 5.210822 4.581359 6.362344 0.972311 2.492477 39 H 6.448021 4.490700 4.494592 2.324036 3.867800 40 H 6.939631 2.571278 2.606878 5.834842 5.072023 41 H 8.342153 5.191410 2.595902 4.751921 5.411328 42 H 5.804327 3.104417 5.821600 4.844614 2.128883 43 H 2.454332 6.803617 11.093144 6.153134 6.663986 44 H 8.041790 6.158727 6.757025 4.640952 3.128744 45 H 4.446546 8.707402 12.660962 7.039568 8.054153 46 H 4.890843 7.367161 10.095598 3.866964 5.864807 47 H 6.788565 10.847577 14.509557 8.485258 9.696739 48 H 7.106886 9.825582 12.351829 6.130611 7.992927 6 7 8 9 10 6 N 0.000000 7 N 5.123129 0.000000 8 N 6.966988 2.255920 0.000000 9 N 7.609352 10.661694 12.728410 0.000000 10 C 3.196924 2.982341 4.422288 10.314602 0.000000 11 C 2.488813 4.473505 5.861855 10.037637 1.558840 12 C 3.531710 2.428256 3.602864 10.315839 1.548867 13 C 4.647676 3.362948 4.198858 11.763885 1.535951 14 C 3.030255 5.405437 6.924496 10.114498 2.552522 15 C 1.295839 4.929036 6.479995 8.866221 2.545058 16 C 5.505689 4.193473 4.365720 12.868781 2.575219 17 C 5.470966 3.662065 4.526281 12.153628 2.547002 18 C 1.378657 6.015526 7.783859 6.865634 4.403986 19 C 6.838581 5.090712 4.838913 14.168406 3.864707 20 C 6.810389 4.650271 4.984075 13.510871 3.841248 21 C 6.032721 2.199830 1.321740 12.260712 3.532138 22 C 2.313046 6.492862 7.965922 7.770601 4.786523 23 C 7.377647 5.257625 5.110453 14.436947 4.329314 24 C 2.455896 6.719561 8.645103 5.390219 5.504283 25 C 6.432618 1.322165 1.354816 11.765974 4.084404 26 C 3.735009 7.950692 9.791231 4.831918 6.808001 27 C 2.834479 6.439218 8.540969 4.834573 5.528381 28 C 4.871457 8.791592 10.712819 3.509025 7.897640 29 C 4.217420 7.446959 9.579236 3.511681 6.820488 30 C 5.066254 8.568562 10.617651 2.595390 7.904914 31 C 6.467857 9.696381 11.761310 1.159592 9.225344 32 H 3.327041 4.964206 5.975479 10.936029 2.141887 33 H 2.939746 2.716228 4.201006 9.323324 2.162234 34 H 3.962214 3.304016 3.918041 10.953519 2.197181 35 H 2.797718 5.326783 7.104463 9.325300 2.824358 36 H 4.063493 5.509547 6.830685 11.073350 2.769543 37 H 3.273785 6.411327 7.882652 10.187637 3.500153 38 H 3.758185 2.000487 4.091747 9.617058 1.934365 39 H 5.238241 3.568282 4.855004 11.447924 2.707789 40 H 7.574954 5.907524 5.355638 15.011349 4.726909 41 H 7.550670 5.241575 5.596639 13.919703 4.710246 42 H 6.354488 3.227528 2.150735 12.856336 3.920779 43 H 3.355149 7.339171 8.710670 7.736966 5.802742 44 H 7.158003 2.101002 2.148894 11.966927 4.924222 45 H 4.091411 8.409883 10.102259 5.634196 7.118829 46 H 2.460307 5.628504 7.797432 5.654458 4.721707 47 H 5.835834 9.771861 11.632895 3.488634 8.887484 48 H 4.849653 7.531521 9.719624 3.493040 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860588 4.490285 17 C 3.557350 3.645102 1.394742 3.617763 4.905883 18 C 3.671236 4.389525 5.883453 4.290836 2.217207 19 C 4.450871 4.387571 2.448597 4.881510 5.828528 20 C 4.735343 4.804602 2.437983 4.682950 6.160974 21 C 4.826776 2.529446 3.452188 6.031666 5.404310 22 C 3.915530 4.533656 6.174231 4.771492 2.436466 23 C 5.073161 5.078432 2.793470 5.202540 6.524791 24 C 4.936655 5.495306 7.011511 5.345926 3.583926 25 C 5.612035 3.472841 4.080537 6.529468 6.168724 26 C 6.158896 6.674290 8.317522 6.586563 4.723122 27 C 5.213672 5.677201 6.993851 5.423885 4.118814 28 C 7.350135 7.783900 9.412273 7.668372 5.971499 29 C 6.574610 6.944615 8.260494 6.690995 5.503746 30 C 7.530688 7.903251 9.389220 7.715759 6.299608 31 C 8.911127 9.225582 10.690009 9.029054 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175105 2.618510 34 H 2.742822 1.089183 2.866752 4.223811 3.053047 35 H 2.164460 4.178691 3.549740 1.090386 2.748402 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164374 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721291 3.771365 3.750355 39 H 3.737024 3.885829 2.128282 3.605531 4.927425 40 H 5.167451 5.066105 3.424094 5.669146 6.472900 41 H 5.614122 5.714871 3.422368 5.378885 7.016231 42 H 4.981467 2.865658 3.744830 6.269346 5.554746 43 H 4.951056 5.404359 7.173268 5.815707 3.496371 44 H 6.468625 4.455867 4.879419 7.253572 7.021092 45 H 6.341206 6.895794 8.601043 6.865373 4.848993 46 H 4.563305 5.029616 6.129370 4.699295 3.712495 47 H 8.288476 8.711134 10.405276 8.628052 6.867637 48 H 7.039482 7.344170 8.494944 7.041073 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490685 4.159624 6.817205 4.214697 4.792365 22 C 6.646165 7.273234 1.367401 8.000511 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890273 7.761991 1.475671 9.244402 9.134918 25 C 4.665171 4.190967 7.298570 5.279314 4.852632 26 C 9.114730 9.126650 2.510810 10.480565 10.494042 27 C 8.058027 7.516597 2.481969 9.365525 8.895331 28 C 10.301103 10.112687 3.780918 11.659906 11.493282 29 C 9.374973 8.680462 3.761655 10.664441 10.047841 30 C 10.420029 9.915776 4.270280 11.745828 11.293781 31 C 11.766764 11.134310 5.706053 13.077630 12.501995 32 H 2.754562 3.834601 4.311216 3.979138 4.803560 33 H 4.136552 4.474145 3.595208 5.461187 5.726723 34 H 2.925500 4.168559 4.665032 4.208027 5.167777 35 H 4.584852 3.832169 4.099939 5.608364 4.993955 36 H 3.407934 2.989433 5.353596 4.192834 3.844907 37 H 4.580514 4.618210 4.323665 5.546481 5.574692 38 H 4.000048 2.889829 4.899359 5.051131 4.203157 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387778 4.640404 7.064532 4.038753 5.153891 43 H 7.562228 8.310137 2.211255 8.906088 9.565534 44 H 5.550395 4.731357 8.028779 6.047018 5.284431 45 H 9.255532 9.529867 2.741097 10.621642 10.869816 46 H 7.277466 6.543045 2.667870 8.542944 7.913561 47 H 11.242522 11.148999 4.656681 12.608923 12.527318 48 H 9.698948 8.749933 4.629152 10.934657 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866307 0.000000 23 C 4.793857 8.835346 0.000000 24 C 7.815516 2.539696 9.776174 0.000000 25 C 2.088440 7.703357 5.338622 7.996091 0.000000 26 C 8.937110 3.036213 11.083956 1.399895 9.193754 27 C 7.882866 3.763273 9.709793 1.399801 7.701632 28 C 9.963249 4.416396 12.180087 2.421225 10.007224 29 C 9.026201 4.946949 10.938708 2.420743 8.650909 30 C 10.005054 5.212047 12.116561 2.794832 9.762543 31 C 11.234730 6.624043 13.387480 4.230629 10.839722 32 H 4.831033 4.224206 4.836033 5.693069 5.969555 33 H 3.243688 3.828593 6.113499 4.583697 3.882214 34 H 2.647356 4.487339 5.156663 5.919501 4.135012 35 H 6.336109 4.873694 5.751249 4.903362 6.507538 36 H 6.022393 5.793516 4.350092 6.404964 6.493076 37 H 6.910328 4.663009 5.961821 5.391767 7.550944 38 H 3.710507 5.645993 5.099922 5.567273 3.194695 39 H 4.616725 7.252124 3.371122 7.379536 4.215829 40 H 4.696484 8.505539 2.160668 9.964096 6.001015 41 H 5.604525 9.412641 2.142998 9.806289 5.337819 42 H 1.080399 6.909013 4.871777 8.183110 3.147900 43 H 7.603209 1.079780 9.804558 2.944167 8.505572 44 H 3.132249 8.544234 5.901781 8.590506 1.080246 45 H 9.154288 2.749587 11.339721 2.161278 9.635699 46 H 7.196529 4.020901 8.792433 2.144873 6.898384 47 H 10.862823 5.081890 13.177283 3.404603 10.968140 48 H 9.294918 5.885243 11.078799 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140261 8.074901 7.518570 8.387756 33 H 5.724537 4.787476 6.794037 6.022769 6.923382 34 H 6.984825 6.322481 8.189312 7.630347 8.475170 35 H 6.201066 4.735807 7.148506 5.915653 7.027962 36 H 7.666705 6.401577 8.731066 7.638409 8.720951 37 H 6.497554 5.640462 7.608568 6.886933 7.780739 38 H 6.924811 5.149679 7.760967 6.221472 7.457384 39 H 8.772278 6.956584 9.650654 8.027891 9.321814 40 H 11.142441 10.192725 12.370518 11.518840 12.544977 41 H 11.187979 9.439863 12.114739 10.513993 11.810254 42 H 9.236946 8.417038 10.346132 9.618843 10.521056 43 H 2.934375 4.300243 4.263923 5.301914 5.288481 44 H 9.791078 8.146063 10.496838 8.975619 10.125470 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236372 3.322797 0.000000 34 H 9.838735 2.599351 1.779409 0.000000 35 H 8.276787 3.058763 4.259732 4.719458 0.000000 36 H 10.007175 2.497068 4.737581 4.538237 1.776550 37 H 9.099201 2.478859 4.892903 4.857137 1.774753 38 H 8.622234 4.034567 2.556319 3.475373 3.465768 39 H 10.471530 4.284515 4.507677 4.623011 3.500549 40 H 13.903430 4.514606 6.141098 4.682129 6.489101 41 H 12.955064 5.776757 6.575484 6.169363 5.545289 42 H 11.799510 4.751294 3.639657 2.544305 6.733433 43 H 6.629441 5.160915 4.660313 5.261531 5.932036 44 H 11.106844 6.907169 4.771392 5.186528 7.116389 45 H 4.584848 6.835918 5.985248 7.040331 6.638606 46 H 4.601286 5.572671 4.241955 5.787951 3.924614 47 H 2.673355 8.952498 7.710918 9.048750 8.151733 48 H 2.675252 8.047997 6.473088 8.134717 6.157066 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807085 0.000000 39 H 3.112134 4.660651 2.414700 0.000000 40 H 5.009892 6.209473 6.026409 4.947787 0.000000 41 H 4.499229 6.267754 4.753828 2.497873 4.296042 42 H 6.248813 7.041075 4.525604 5.267614 4.288048 43 H 6.833539 5.631228 6.633608 8.310241 9.343362 44 H 7.179936 8.307804 3.719954 4.594424 6.798944 45 H 7.953384 6.666542 7.480544 9.285833 11.195880 46 H 5.599759 5.074394 4.191348 5.927644 9.422292 47 H 9.703203 8.499261 8.807765 10.712410 13.282487 48 H 7.902955 7.329387 6.275527 7.992190 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055962 0.000000 43 H 10.455584 7.578042 0.000000 44 H 5.572022 4.163240 9.349232 0.000000 45 H 11.632934 9.331789 2.300107 10.314444 0.000000 46 H 8.414615 7.799111 4.763053 7.313967 4.292613 47 H 13.168797 11.199456 4.723374 11.467313 2.457634 48 H 10.448744 9.981431 6.318039 8.882895 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522910494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101168643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2753 1645. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000089 -0.000001908 -0.000001290 2 9 0.000000038 -0.000001206 -0.000000451 3 9 0.000000036 0.000000890 -0.000000227 4 8 0.000000070 0.000000824 0.000000272 5 7 -0.000000001 -0.000000439 0.000001466 6 7 0.000000190 -0.000000127 -0.000000697 7 7 0.000000013 0.000000393 0.000001708 8 7 -0.000000141 -0.000000817 0.000002537 9 7 -0.000000069 0.000001074 0.000000366 10 6 -0.000000014 0.000000003 -0.000000045 11 6 0.000000010 -0.000000151 -0.000000976 12 6 0.000000064 -0.000000690 0.000000685 13 6 0.000000049 0.000000375 -0.000000374 14 6 -0.000000020 0.000000520 -0.000001658 15 6 -0.000000048 -0.000000605 -0.000000637 16 6 -0.000000107 -0.000000445 0.000000008 17 6 -0.000000156 0.000001138 -0.000000049 18 6 -0.000000011 -0.000000970 -0.000000831 19 6 0.000000086 -0.000000176 -0.000000271 20 6 -0.000000086 0.000001357 0.000000081 21 6 -0.000000052 -0.000000732 0.000002162 22 6 0.000000093 -0.000001348 -0.000000855 23 6 -0.000000101 0.000000754 -0.000000530 24 6 0.000000054 -0.000000381 -0.000000439 25 6 0.000000241 0.000000317 0.000002692 26 6 0.000000100 -0.000000782 -0.000000633 27 6 -0.000000016 0.000000567 -0.000000169 28 6 -0.000000032 -0.000000539 -0.000000249 29 6 -0.000000158 0.000000903 0.000000113 30 6 -0.000000091 0.000000383 -0.000000094 31 6 0.000000042 0.000000913 0.000000225 32 1 0.000000062 -0.000000699 -0.000001232 33 1 0.000000049 -0.000000725 0.000000774 34 1 0.000000062 -0.000001331 0.000000456 35 1 -0.000000056 0.000001123 -0.000001369 36 1 -0.000000040 0.000000882 -0.000001656 37 1 -0.000000030 0.000000390 -0.000002250 38 1 -0.000000116 0.000000922 0.000000923 39 1 -0.000000127 0.000001638 0.000000223 40 1 0.000000006 -0.000000698 -0.000000500 41 1 -0.000000120 0.000002033 0.000000112 42 1 0.000000107 -0.000001465 0.000001608 43 1 0.000000149 -0.000002100 -0.000000914 44 1 -0.000000064 0.000000761 0.000003063 45 1 0.000000093 -0.000001510 -0.000000958 46 1 -0.000000047 0.000000923 0.000000018 47 1 0.000000089 -0.000000845 -0.000000541 48 1 -0.000000089 0.000001609 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000000867 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 0.000000070 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= 5.91D-12 DEPred=-1.82D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.20774803D-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= 2.30446610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07776 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00001 -0.00001 -0.00589 D4 3.12239 -0.00000 0.00000 -0.00001 -0.00001 3.12238 D5 -2.82995 -0.00000 0.00000 -0.00001 -0.00001 -2.82996 D6 -0.74460 0.00000 0.00000 -0.00001 -0.00001 -0.74461 D7 1.37091 -0.00000 0.00000 -0.00001 -0.00001 1.37091 D8 3.03571 -0.00000 0.00000 -0.00002 -0.00002 3.03570 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00000 -0.00000 -1.03267 D11 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0.00001 0.02610 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.01000 D104 -3.11733 0.00000 0.00000 0.00001 0.00001 -3.11732 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13473 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00001 -0.00001 3.12257 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00160 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.516073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717585 2.594873 2 9 0 -3.548884 -0.960024 1.777156 3 9 0 -6.994216 -0.946780 -1.385121 4 8 0 -0.814728 0.224318 -1.276508 5 7 0 -2.100896 2.015155 0.698639 6 7 0 1.550644 -1.061464 0.252435 7 7 0 -1.835323 2.723424 -0.423143 8 7 0 -3.641127 3.568924 0.632022 9 7 0 8.615210 1.016024 -1.665431 10 6 0 -1.510277 -0.227867 -0.142808 11 6 0 -0.881166 -1.590429 0.278647 12 6 0 -1.349925 0.812086 0.993756 13 6 0 -2.997591 -0.431979 -0.467430 14 6 0 -0.814175 -2.562927 -0.903273 15 6 0 0.483998 -1.421563 0.894148 16 6 0 -3.942757 -0.784135 0.493871 17 6 0 -3.470350 -0.264301 -1.768848 18 6 0 2.651112 -0.991322 1.079928 19 6 0 -5.287146 -0.962648 0.219559 20 6 0 -4.810678 -0.434023 -2.097299 21 6 0 -3.184570 2.525713 1.303037 22 6 0 2.406359 -1.310031 2.386950 23 6 0 -5.698075 -0.780117 -1.091660 24 6 0 3.944756 -0.575511 0.504436 25 6 0 -2.785583 3.642703 -0.415895 26 6 0 5.143246 -0.716608 1.213957 27 6 0 3.977267 -0.024000 -0.781730 28 6 0 6.345947 -0.307102 0.661163 29 6 0 5.175252 0.386917 -1.344782 30 6 0 6.365640 0.248595 -0.623059 31 6 0 7.609869 0.672967 -1.200399 32 1 0 -1.538169 -2.008867 1.046705 33 1 0 -0.293296 1.071697 1.084119 34 1 0 -1.708865 0.423967 1.946040 35 1 0 -0.148192 -2.172069 -1.673104 36 1 0 -1.807152 -2.710111 -1.334736 37 1 0 -0.434982 -3.531413 -0.568711 38 1 0 -0.996055 1.174834 -1.371537 39 1 0 -2.754126 -0.000388 -2.537221 40 1 0 -5.985246 -1.232212 1.001574 41 1 0 -5.166315 -0.301508 -3.111711 42 1 0 -3.592556 2.113105 2.214390 43 1 0 3.089866 -1.315468 3.222839 44 1 0 -2.856096 4.391328 -1.191471 45 1 0 5.145786 -1.161849 2.202921 46 1 0 3.049059 0.078276 -1.331530 47 1 0 7.270728 -0.420795 1.215277 48 1 0 5.193826 0.815878 -2.340260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605628 4.266513 6.290416 0.000000 5 N 5.066114 3.480166 6.087667 2.960157 0.000000 6 N 2.560480 5.323556 8.701113 3.096108 4.795667 7 N 5.960109 4.620108 6.403903 2.831144 1.352986 8 N 7.148118 4.672388 5.975253 4.776757 2.188824 9 N 9.352002 12.795364 15.734845 9.471103 11.019166 10 C 3.850977 2.894518 5.668665 1.404826 2.467389 11 C 2.836695 3.124046 6.368029 2.390864 3.829409 12 C 3.657734 2.930787 6.372651 2.405411 1.448595 13 C 5.008648 2.370848 4.132818 2.418724 2.855214 14 C 3.924682 4.151220 6.406014 2.812124 5.018028 15 C 1.746906 4.154137 7.832252 3.017841 4.304757 16 C 5.227052 1.353843 3.587264 3.733066 3.357143 17 C 6.243280 3.614463 3.609800 2.744717 3.627646 18 C 2.535911 6.239155 9.955440 4.363785 5.636121 19 C 6.532834 2.334024 2.342933 4.863089 4.387371 20 C 7.389345 4.108553 2.353285 4.132158 4.599855 21 C 5.930217 3.536647 5.813588 4.191255 1.341759 22 C 1.716893 5.996605 10.135643 5.113761 5.850008 23 C 7.487794 3.589080 1.339356 4.989002 4.894734 24 C 3.983819 7.610670 11.107176 5.144334 6.580210 25 C 7.092865 5.155307 6.302011 4.038598 2.088036 26 C 4.711248 8.713757 12.414755 6.525734 7.759231 27 C 4.967386 8.004185 11.026742 4.823866 6.579796 28 C 6.084896 9.978949 13.511343 7.437220 8.760333 29 C 6.286409 9.363295 12.242398 5.992575 7.731045 30 C 6.763057 10.272272 13.434858 7.210081 8.749277 31 C 8.194837 11.664058 14.694795 8.436878 9.985328 32 H 2.779297 2.382563 6.067145 3.302696 4.078059 33 H 3.339787 3.899620 7.421167 2.561738 2.075120 34 H 3.325790 2.308597 6.396132 3.350247 2.059509 35 H 4.385398 4.993801 6.960769 2.518776 5.193367 36 H 4.793109 3.972443 5.478823 3.098253 5.152576 37 H 3.834852 4.670280 7.097211 3.840664 5.928394 38 H 5.210818 4.581355 6.362339 0.972311 2.492477 39 H 6.448017 4.490700 4.494592 2.324038 3.867804 40 H 6.939642 2.571279 2.606876 5.834843 5.072015 41 H 8.342153 5.191410 2.595902 4.751923 5.411329 42 H 5.804328 3.104384 5.821569 4.844606 2.128884 43 H 2.454335 6.803628 11.093148 6.153123 6.663981 44 H 8.041787 6.158707 6.756992 4.640946 3.128744 45 H 4.446546 8.707428 12.660961 7.039575 8.054230 46 H 4.890839 7.367147 10.095592 3.866938 5.864736 47 H 6.788565 10.847602 14.509560 8.485267 9.696809 48 H 7.106882 9.825574 12.351826 6.130598 7.992880 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609353 10.661713 12.728448 0.000000 10 C 3.196926 2.982342 4.422274 10.314607 0.000000 11 C 2.488813 4.473506 5.861842 10.037639 1.558840 12 C 3.531720 2.428256 3.602862 10.315851 1.548868 13 C 4.647677 3.362946 4.198829 11.763889 1.535951 14 C 3.030251 5.405439 6.924477 10.114498 2.552522 15 C 1.295840 4.929039 6.479995 8.866222 2.545058 16 C 5.505693 4.193467 4.365683 12.868787 2.575219 17 C 5.470962 3.662067 4.526251 12.153628 2.547002 18 C 1.378656 6.015535 7.783877 6.865632 4.403987 19 C 6.838583 5.090706 4.838869 14.168410 3.864707 20 C 6.810386 4.650271 4.984038 13.510870 3.841248 21 C 6.032732 2.199831 1.321740 12.260741 3.532128 22 C 2.313047 6.492861 7.965931 7.770596 4.786521 23 C 7.377647 5.257621 5.110408 14.436948 4.329314 24 C 2.455896 6.719575 8.645128 5.390218 5.504285 25 C 6.432629 1.322165 1.354817 11.766005 4.084396 26 C 3.735002 7.950744 9.791304 4.831918 6.808013 27 C 2.834489 6.439187 8.540944 4.834573 5.528374 28 C 4.871453 8.791642 10.712893 3.509025 7.897651 29 C 4.217427 7.446935 9.579220 3.511681 6.820483 30 C 5.066254 8.568578 10.617684 2.595391 7.904918 31 C 6.467858 9.696399 11.761346 1.159592 9.225349 32 H 3.327041 4.964205 5.975462 10.936030 2.141887 33 H 2.939760 2.716227 4.201013 9.323337 2.162234 34 H 3.962222 3.304017 3.918040 10.953528 2.197182 35 H 2.797710 5.326787 7.104449 9.325299 2.824359 36 H 4.063489 5.509546 6.830658 11.073349 2.769542 37 H 3.273780 6.411328 7.882633 10.187637 3.500153 38 H 3.758189 2.000489 4.091739 9.617068 1.934365 39 H 5.238235 3.568288 4.854983 11.447921 2.707789 40 H 7.574959 5.907516 5.355592 15.011356 4.726909 41 H 7.550665 5.241576 5.596604 13.919699 4.710247 42 H 6.354499 3.227529 2.150735 12.856366 3.920767 43 H 3.355149 7.339164 8.710677 7.736955 5.802738 44 H 7.158014 2.101002 2.148895 11.966961 4.924214 45 H 4.091396 8.409961 10.102365 5.634198 7.118844 46 H 2.460325 5.628425 7.797356 5.654458 4.721687 47 H 5.835827 9.771934 11.632997 3.488633 8.887500 48 H 4.849665 7.531467 9.719574 3.493039 7.131843 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173291 3.085544 1.393360 3.860588 4.490289 17 C 3.557348 3.645105 1.394742 3.617757 4.905881 18 C 3.671235 4.389533 5.883454 4.290832 2.217206 19 C 4.450873 4.387571 2.448597 4.881508 5.828531 20 C 4.735342 4.804605 2.437983 4.682945 6.160973 21 C 4.826766 2.529445 3.452167 6.031652 5.404310 22 C 3.915531 4.533656 6.174231 4.771494 2.436466 23 C 5.073161 5.078433 2.793470 5.202536 6.524792 24 C 4.936654 5.495316 7.011512 5.345922 3.583926 25 C 5.612029 3.472840 4.080520 6.529458 6.168725 26 C 6.158888 6.674328 8.317530 6.586533 4.723116 27 C 5.213681 5.677179 6.993846 5.423913 4.118820 28 C 7.350129 7.783935 9.412280 7.668347 5.971495 29 C 6.574619 6.944599 8.260490 6.691019 5.503750 30 C 7.530689 7.903262 9.389223 7.715758 6.299608 31 C 8.911129 9.225593 10.690012 9.029054 7.717009 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175108 2.618515 34 H 2.742823 1.089183 2.866757 4.223812 3.053049 35 H 2.164459 4.178694 3.549738 1.090386 2.748400 36 H 2.171207 4.246976 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418971 2.721288 3.771366 3.750355 39 H 3.737020 3.885832 2.128281 3.605523 4.927421 40 H 5.167454 5.066105 3.424095 5.669146 6.472906 41 H 5.614120 5.714874 3.422368 5.378878 7.016228 42 H 4.981456 2.865658 3.744809 6.269330 5.554747 43 H 4.951057 5.404354 7.173269 5.815711 3.496371 44 H 6.468618 4.455866 4.879401 7.253562 7.021093 45 H 6.341188 6.895851 8.601051 6.865318 4.848980 46 H 4.563323 5.029562 6.129357 4.699355 3.712506 47 H 8.288467 8.711183 10.405287 8.628014 6.867631 48 H 7.039496 7.344137 8.494937 7.041116 6.135960 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790903 0.000000 19 C 1.383653 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490657 4.159606 6.817220 4.214666 4.792343 22 C 6.646171 7.273232 1.367401 8.000517 8.541751 23 C 2.365390 2.384829 8.629561 1.386173 1.385123 24 C 7.890278 7.761988 1.475671 9.244406 9.134915 25 C 4.665149 4.190950 7.298584 5.279287 4.852610 26 C 9.114742 9.126649 2.510809 10.480574 10.494040 27 C 8.058023 7.516591 2.481969 9.365521 8.895326 28 C 10.301115 10.112688 3.780916 11.659915 11.493281 29 C 9.374971 8.680457 3.761654 10.664439 10.047837 30 C 10.420034 9.915775 4.270279 11.745831 11.293779 31 C 11.766770 11.134310 5.706052 13.077635 12.501994 32 H 2.754566 3.834601 4.311215 3.979142 4.803562 33 H 4.136553 4.474145 3.595220 5.461187 5.726723 34 H 2.925504 4.168565 4.665039 4.208032 5.167783 35 H 4.584852 3.832164 4.099932 5.608362 4.993949 36 H 3.407932 2.989426 5.353592 4.192830 3.844899 37 H 4.580513 4.618204 4.323661 5.546478 5.574686 38 H 4.000045 2.889827 4.899361 5.051127 4.203154 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387746 4.640385 7.064549 4.038718 5.153867 43 H 7.562233 8.310134 2.211254 8.906094 9.565533 44 H 5.550372 4.731337 8.028793 6.046989 5.284405 45 H 9.255546 9.529865 2.741094 10.621652 10.869812 46 H 7.277454 6.543034 2.667870 8.542934 7.913554 47 H 11.242539 11.149001 4.656680 12.608936 12.527318 48 H 9.698942 8.749927 4.629152 10.934651 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793829 8.835349 0.000000 24 C 7.815538 2.539694 9.776174 0.000000 25 C 2.088441 7.703361 5.338596 7.996112 0.000000 26 C 8.937175 3.036217 11.083959 1.399895 9.193821 27 C 7.882842 3.763264 9.709790 1.399801 7.701603 28 C 9.963312 4.416397 12.180090 2.421224 10.007290 29 C 9.026185 4.946940 10.938706 2.420742 8.650888 30 C 10.005080 5.212041 12.116562 2.794830 9.762570 31 C 11.234757 6.624037 13.387481 4.230628 10.839751 32 H 4.831020 4.224208 4.836036 5.693069 5.969546 33 H 3.243694 3.828594 6.113499 4.583712 3.882217 34 H 2.647356 4.487339 5.156669 5.919511 4.135012 35 H 6.336100 4.873691 5.751245 4.903355 6.507532 36 H 6.022373 5.793517 4.350086 6.404960 6.493061 37 H 6.910314 4.663012 5.961816 5.391762 7.550935 38 H 3.710501 5.645989 5.099918 5.567278 3.194690 39 H 4.616714 7.252118 3.371122 7.379529 4.215818 40 H 4.696452 8.505548 2.160668 9.964102 6.000988 41 H 5.604506 9.412639 2.142998 9.806284 5.337800 42 H 1.080399 6.909024 4.871746 8.183133 3.147900 43 H 7.603214 1.079780 9.804562 2.944162 8.505572 44 H 3.132250 8.544239 5.901750 8.590528 1.080246 45 H 9.154383 2.749597 11.339723 2.161277 9.635794 46 H 7.196460 4.020889 8.792425 2.144873 6.898303 47 H 10.862912 5.081894 13.177288 3.404603 10.968233 48 H 9.294873 5.885233 11.078795 3.404178 8.681307 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807291 6.140269 8.074895 7.518578 8.387756 33 H 5.724586 4.787448 6.794080 6.022748 6.923394 34 H 6.984861 6.322460 8.189345 7.630331 8.475179 35 H 6.201031 4.735837 7.148478 5.915678 7.027959 36 H 7.666675 6.401602 8.731041 7.638432 8.720949 37 H 6.497511 5.640502 7.608532 6.886967 7.780737 38 H 6.924835 5.149660 7.760991 6.221459 7.457392 39 H 8.772273 6.956576 9.650650 8.027885 9.321810 40 H 11.142454 10.192723 12.370530 11.518840 12.544983 41 H 11.187973 9.439857 12.114734 10.513989 11.810249 42 H 9.237011 8.417017 10.346195 9.618830 10.521083 43 H 2.934383 4.300226 4.263924 5.301897 5.288470 44 H 9.791147 8.146033 10.496908 8.975598 10.125499 45 H 1.084572 3.401218 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147950 3.871998 1.084061 3.405484 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236385 3.322797 0.000000 34 H 9.838744 2.599350 1.779409 0.000000 35 H 8.276786 3.058763 4.259735 4.719460 0.000000 36 H 10.007175 2.497069 4.737582 4.538237 1.776550 37 H 9.099202 2.478858 4.892907 4.857137 1.774753 38 H 8.622244 4.034567 2.556316 3.475373 3.465771 39 H 10.471527 4.284514 4.507677 4.623016 3.500541 40 H 13.903436 4.514612 6.141099 4.682134 6.489101 41 H 12.955060 5.776758 6.575484 6.169369 5.545282 42 H 11.799539 4.751278 3.639665 2.544306 6.733421 43 H 6.629429 5.160919 4.660308 5.261528 5.932035 44 H 11.106877 6.907160 4.771394 5.186528 7.116382 45 H 4.584849 6.835901 5.985320 7.040386 6.638547 46 H 4.601287 5.572686 4.241885 5.787903 3.924683 47 H 2.673354 8.952489 7.710979 9.048797 8.151691 48 H 2.675252 8.048010 6.473046 8.134685 6.157115 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807087 0.000000 39 H 3.112126 4.660643 2.414700 0.000000 40 H 5.009890 6.209472 6.026405 4.947787 0.000000 41 H 4.499220 6.267746 4.753826 2.497873 4.296041 42 H 6.248790 7.041058 4.525599 5.267601 4.288010 43 H 6.833543 5.631236 6.633600 8.310233 9.343373 44 H 7.179920 8.307794 3.719948 4.594411 6.798914 45 H 7.953331 6.666465 7.480578 9.285825 11.195895 46 H 5.599812 5.074474 4.191299 5.927633 9.422284 47 H 9.703166 8.499207 8.807799 10.712407 13.282504 48 H 7.902997 7.329447 6.275499 7.992184 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055941 0.000000 43 H 10.455581 7.578051 0.000000 44 H 5.571996 4.163240 9.349231 0.000000 45 H 11.632924 9.331885 2.300138 10.314542 0.000000 46 H 8.414609 7.799047 4.763031 7.313884 4.292612 47 H 13.168792 11.199545 4.723383 11.467411 2.457637 48 H 10.448741 9.981390 6.318018 8.882837 4.955220 46 47 48 46 H 0.000000 47 H 4.955581 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7529486663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107743907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1617 1426. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2314 1745. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000177 -0.000001529 -0.000000829 2 9 0.000000115 -0.000001212 -0.000000375 3 9 -0.000000139 0.000000893 -0.000000351 4 8 -0.000000282 0.000000821 0.000000255 5 7 0.000000055 -0.000000571 0.000001416 6 7 -0.000000314 -0.000000225 -0.000000724 7 7 -0.000000110 0.000000083 0.000002269 8 7 0.000000187 0.000000094 0.000002743 9 7 -0.000000107 0.000001175 0.000000469 10 6 0.000000092 0.000000171 -0.000000089 11 6 0.000000039 -0.000000248 -0.000000941 12 6 0.000000092 -0.000000697 0.000000679 13 6 -0.000000078 0.000000196 0.000000332 14 6 -0.000000041 0.000000671 -0.000001507 15 6 0.000000204 -0.000000621 -0.000001318 16 6 0.000000223 -0.000000241 -0.000000713 17 6 0.000000007 0.000001171 0.000000090 18 6 0.000000168 -0.000000408 -0.000000481 19 6 -0.000000142 -0.000000178 -0.000000518 20 6 -0.000000049 0.000001394 -0.000000154 21 6 0.000000111 -0.000000967 0.000001479 22 6 0.000000097 -0.000001963 -0.000000994 23 6 0.000000002 0.000000610 0.000000191 24 6 -0.000000024 -0.000000305 -0.000000524 25 6 -0.000000294 0.000000063 0.000002523 26 6 -0.000000080 -0.000000852 -0.000000641 27 6 -0.000000046 0.000000419 0.000000013 28 6 0.000000125 -0.000000347 -0.000000542 29 6 0.000000027 0.000000922 0.000000051 30 6 -0.000000022 0.000000433 0.000000158 31 6 0.000000008 0.000000690 0.000000044 32 1 0.000000007 -0.000000725 -0.000001193 33 1 0.000000027 -0.000000744 0.000000830 34 1 0.000000083 -0.000001316 0.000000385 35 1 -0.000000065 0.000001078 -0.000001389 36 1 -0.000000059 0.000000846 -0.000001680 37 1 0.000000019 0.000000328 -0.000002301 38 1 0.000000031 0.000000869 0.000000846 39 1 -0.000000074 0.000001704 0.000000114 40 1 0.000000105 -0.000000693 -0.000000525 41 1 -0.000000131 0.000002058 0.000000036 42 1 0.000000059 -0.000001585 0.000001623 43 1 0.000000094 -0.000002237 -0.000000946 44 1 -0.000000062 0.000000781 0.000003179 45 1 0.000000110 -0.000001408 -0.000000873 46 1 -0.000000074 0.000000850 -0.000000035 47 1 0.000000019 -0.000000767 -0.000000487 48 1 -0.000000090 0.000001517 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000083 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= 4.37D-11 DEPred=-4.52D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.19407859D-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: 0.46952 0.53048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.063165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717604 2.594865 2 9 0 -3.548882 -0.960033 1.777153 3 9 0 -6.994219 -0.946776 -1.385118 4 8 0 -0.814731 0.224316 -1.276513 5 7 0 -2.100891 2.015152 0.698640 6 7 0 1.550641 -1.061465 0.252432 7 7 0 -1.835318 2.723422 -0.423141 8 7 0 -3.641103 3.568941 0.632041 9 7 0 8.615205 1.016035 -1.665429 10 6 0 -1.510278 -0.227870 -0.142812 11 6 0 -0.881168 -1.590434 0.278639 12 6 0 -1.349923 0.812080 0.993754 13 6 0 -2.997593 -0.431980 -0.467432 14 6 0 -0.814177 -2.562928 -0.903283 15 6 0 0.483996 -1.421570 0.894142 16 6 0 -3.942757 -0.784139 0.493870 17 6 0 -3.470354 -0.264296 -1.768848 18 6 0 2.651109 -0.991327 1.079927 19 6 0 -5.287147 -0.962651 0.219560 20 6 0 -4.810683 -0.434017 -2.097298 21 6 0 -3.184554 2.525721 1.303049 22 6 0 2.406356 -1.310048 2.386945 23 6 0 -5.698078 -0.780115 -1.091658 24 6 0 3.944752 -0.575511 0.504436 25 6 0 -2.785567 3.642712 -0.415883 26 6 0 5.143237 -0.716566 1.213975 27 6 0 3.977269 -0.024038 -0.781745 28 6 0 6.345938 -0.307058 0.661181 29 6 0 5.175253 0.386882 -1.344797 30 6 0 6.365636 0.248601 -0.623057 31 6 0 7.609864 0.672975 -1.200397 32 1 0 -1.538172 -2.008874 1.046696 33 1 0 -0.293294 1.071688 1.084119 34 1 0 -1.708866 0.423959 1.946037 35 1 0 -0.148195 -2.172067 -1.673113 36 1 0 -1.807154 -2.710112 -1.334746 37 1 0 -0.434983 -3.531415 -0.568724 38 1 0 -0.996054 1.174833 -1.371539 39 1 0 -2.754131 -0.000381 -2.537221 40 1 0 -5.985245 -1.232217 1.001575 41 1 0 -5.166321 -0.301498 -3.111708 42 1 0 -3.592538 2.113114 2.214403 43 1 0 3.089863 -1.315496 3.222835 44 1 0 -2.856077 4.391341 -1.191456 45 1 0 5.145775 -1.161773 2.202954 46 1 0 3.049066 0.078208 -1.331558 47 1 0 7.270714 -0.420718 1.215309 48 1 0 5.193830 0.815812 -2.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605633 4.266513 6.290415 0.000000 5 N 5.066117 3.480171 6.087670 2.960156 0.000000 6 N 2.560480 5.323551 8.701113 3.096110 4.795660 7 N 5.960113 4.620112 6.403906 2.831142 1.352985 8 N 7.148120 4.672408 5.975284 4.776764 2.188824 9 N 9.352004 12.795359 15.734844 9.471102 11.019154 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124044 6.368029 2.390864 3.829409 12 C 3.657737 2.930788 6.372651 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855215 14 C 3.924680 4.151220 6.406016 2.812122 5.018028 15 C 1.746906 4.154134 7.832251 3.017843 4.304756 16 C 5.227049 1.353844 3.587265 3.733066 3.357146 17 C 6.243281 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239150 9.955440 4.363788 5.636115 19 C 6.532831 2.334025 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353285 4.132157 4.599855 21 C 5.930219 3.536664 5.813607 4.191260 1.341758 22 C 1.716892 5.996600 10.135642 5.113766 5.850009 23 C 7.487792 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610665 11.107176 5.144336 6.580202 25 C 7.092868 5.155319 6.302029 4.038602 2.088036 26 C 4.711249 8.713747 12.414755 6.525732 7.759204 27 C 4.967387 8.004186 11.026743 4.823872 6.579807 28 C 6.084897 9.978939 13.511342 7.437217 8.760307 29 C 6.286411 9.363294 12.242399 5.992579 7.731052 30 C 6.763059 10.272267 13.434858 7.210081 8.749267 31 C 8.194839 11.664053 14.694794 8.436878 9.985317 32 H 2.779296 2.382560 6.067143 3.302696 4.078061 33 H 3.339790 3.899620 7.421167 2.561741 2.075120 34 H 3.325794 2.308596 6.396129 3.350247 2.059509 35 H 4.385398 4.993800 6.960771 2.518773 5.193365 36 H 4.793107 3.972444 5.478826 3.098251 5.152578 37 H 3.834849 4.670280 7.097214 3.840663 5.928395 38 H 5.210821 4.581358 6.362342 0.972311 2.492477 39 H 6.448020 4.490700 4.494592 2.324037 3.867802 40 H 6.939637 2.571278 2.606877 5.834842 5.072020 41 H 8.342153 5.191410 2.595902 4.751921 5.411329 42 H 5.804329 3.104404 5.821590 4.844611 2.128884 43 H 2.454333 6.803623 11.093147 6.153130 6.663985 44 H 8.041790 6.158719 6.757013 4.640950 3.128744 45 H 4.446546 8.707415 12.660962 7.039572 8.054191 46 H 4.890841 7.367153 10.095595 3.866950 5.864769 47 H 6.788565 10.847589 14.509559 8.485262 9.696772 48 H 7.106884 9.825577 12.351827 6.130604 7.992900 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609353 10.661701 12.728424 0.000000 10 C 3.196924 2.982341 4.422283 10.314604 0.000000 11 C 2.488813 4.473506 5.861850 10.037638 1.558840 12 C 3.531714 2.428256 3.602863 10.315844 1.548867 13 C 4.647676 3.362947 4.198847 11.763886 1.535951 14 C 3.030253 5.405438 6.924489 10.114498 2.552522 15 C 1.295839 4.929038 6.479996 8.866221 2.545058 16 C 5.505691 4.193470 4.365706 12.868784 2.575219 17 C 5.470964 3.662066 4.526272 12.153628 2.547002 18 C 1.378657 6.015530 7.783866 6.865633 4.403986 19 C 6.838582 5.090709 4.838897 14.168407 3.864707 20 C 6.810387 4.650271 4.984063 13.510871 3.841248 21 C 6.032725 2.199831 1.321740 12.260722 3.532135 22 C 2.313047 6.492862 7.965926 7.770599 4.786523 23 C 7.377647 5.257623 5.110438 14.436947 4.329314 24 C 2.455896 6.719566 8.645113 5.390219 5.504284 25 C 6.432622 1.322165 1.354816 11.765985 4.084401 26 C 3.735005 7.950717 9.791264 4.831918 6.808007 27 C 2.834484 6.439200 8.540953 4.834573 5.528377 28 C 4.871455 8.791616 10.712852 3.509025 7.897645 29 C 4.217423 7.446944 9.579224 3.511681 6.820485 30 C 5.066254 8.568568 10.617663 2.595391 7.904915 31 C 6.467857 9.696387 11.761323 1.159592 9.225346 32 H 3.327041 4.964206 5.975473 10.936030 2.141887 33 H 2.939752 2.716228 4.201008 9.323329 2.162234 34 H 3.962217 3.304017 3.918040 10.953523 2.197181 35 H 2.797715 5.326784 7.104458 9.325300 2.824358 36 H 4.063491 5.509547 6.830675 11.073350 2.769543 37 H 3.273783 6.411327 7.882645 10.187637 3.500153 38 H 3.758187 2.000487 4.091744 9.617062 1.934365 39 H 5.238238 3.568284 4.854998 11.447922 2.707789 40 H 7.574956 5.907520 5.355621 15.011352 4.726909 41 H 7.550667 5.241575 5.596628 13.919701 4.710246 42 H 6.354492 3.227528 2.150735 12.856347 3.920775 43 H 3.355149 7.339169 8.710674 7.736961 5.802741 44 H 7.158007 2.101002 2.148895 11.966939 4.924219 45 H 4.091404 8.409922 10.102309 5.634197 7.118837 46 H 2.460316 5.628462 7.797391 5.654458 4.721696 47 H 5.835831 9.771896 11.632942 3.488634 8.887491 48 H 4.849659 7.531490 9.719594 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860588 4.490287 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389529 5.883453 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881509 5.828530 20 C 4.735343 4.804603 2.437983 4.682947 6.160973 21 C 4.826773 2.529446 3.452181 6.031661 5.404310 22 C 3.915530 4.533657 6.174231 4.771492 2.436466 23 C 5.073161 5.078433 2.793470 5.202538 6.524792 24 C 4.936654 5.495310 7.011511 5.345925 3.583926 25 C 5.612033 3.472841 4.080530 6.529464 6.168724 26 C 6.158892 6.674308 8.317526 6.586548 4.723119 27 C 5.213676 5.677188 6.993848 5.423900 4.118817 28 C 7.350132 7.783916 9.412276 7.668360 5.971497 29 C 6.574614 6.944605 8.260492 6.691008 5.503748 30 C 7.530689 7.903256 9.389221 7.715759 6.299608 31 C 8.911127 9.225587 10.690010 9.029054 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866754 4.223812 3.053048 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771365 3.750355 39 H 3.737022 3.885830 2.128281 3.605527 4.927423 40 H 5.167452 5.066105 3.424095 5.669147 6.472903 41 H 5.614121 5.714872 3.422368 5.378882 7.016229 42 H 4.981464 2.865658 3.744824 6.269340 5.554747 43 H 4.951057 5.404358 7.173269 5.815709 3.496371 44 H 6.468622 4.455867 4.879412 7.253568 7.021092 45 H 6.341197 6.895822 8.601047 6.865346 4.848987 46 H 4.563314 5.029587 6.129363 4.699325 3.712500 47 H 8.288472 8.711158 10.405281 8.628033 6.867634 48 H 7.039489 7.344151 8.494939 7.041095 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490675 4.159619 6.817211 4.214687 4.792359 22 C 6.646168 7.273234 1.367401 8.000515 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761989 1.475671 9.244404 9.134916 25 C 4.665163 4.190962 7.298576 5.279304 4.852625 26 C 9.114736 9.126649 2.510810 10.480570 10.494041 27 C 8.058024 7.516593 2.481969 9.365522 8.895328 28 C 10.301109 10.112687 3.780917 11.659910 11.493281 29 C 9.374972 8.680459 3.761655 10.664440 10.047838 30 C 10.420031 9.915775 4.270280 11.745829 11.293780 31 C 11.766766 11.134309 5.706052 13.077632 12.501994 32 H 2.754564 3.834601 4.311215 3.979140 4.803561 33 H 4.136552 4.474146 3.595213 5.461187 5.726723 34 H 2.925502 4.168561 4.665036 4.208029 5.167780 35 H 4.584852 3.832166 4.099936 5.608363 4.993951 36 H 3.407933 2.989430 5.353594 4.192832 3.844903 37 H 4.580514 4.618207 4.323662 5.546480 5.574689 38 H 4.000047 2.889828 4.899360 5.051129 4.203155 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387767 4.640399 7.064539 4.038741 5.153884 43 H 7.562231 8.310136 2.211255 8.906091 9.565534 44 H 5.550386 4.731350 8.028785 6.047007 5.284422 45 H 9.255539 9.529867 2.741095 10.621647 10.869814 46 H 7.277459 6.543039 2.667870 8.542939 7.913557 47 H 11.242530 11.149000 4.656681 12.608929 12.527318 48 H 9.698944 8.749929 4.629152 10.934653 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793848 8.835347 0.000000 24 C 7.815525 2.539695 9.776173 0.000000 25 C 2.088440 7.703359 5.338613 7.996099 0.000000 26 C 8.937140 3.036215 11.083957 1.399895 9.193785 27 C 7.882851 3.763269 9.709791 1.399801 7.701614 28 C 9.963277 4.416397 12.180088 2.421224 10.007254 29 C 9.026189 4.946945 10.938706 2.420743 8.650894 30 C 10.005063 5.212044 12.116561 2.794831 9.762553 31 C 11.234740 6.624040 13.387481 4.230629 10.839733 32 H 4.831029 4.224207 4.836034 5.693069 5.969552 33 H 3.243690 3.828594 6.113499 4.583703 3.882215 34 H 2.647356 4.487341 5.156666 5.919506 4.135012 35 H 6.336105 4.873693 5.751246 4.903359 6.507536 36 H 6.022386 5.793516 4.350089 6.404962 6.493071 37 H 6.910323 4.663009 5.961819 5.391764 7.550940 38 H 3.710505 5.645992 5.099920 5.567276 3.194693 39 H 4.616723 7.252122 3.371122 7.379532 4.215826 40 H 4.696473 8.505544 2.160668 9.964099 6.001005 41 H 5.604520 9.412640 2.142998 9.806286 5.337813 42 H 1.080399 6.909019 4.871767 8.183119 3.147900 43 H 7.603212 1.079780 9.804560 2.944165 8.505573 44 H 3.132249 8.544237 5.901770 8.590515 1.080246 45 H 9.154334 2.749592 11.339722 2.161278 9.635745 46 H 7.196491 4.020895 8.792428 2.144873 6.898340 47 H 10.862865 5.081892 13.177285 3.404603 10.968184 48 H 9.294891 5.885238 11.078797 3.404178 8.681330 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807295 6.140265 8.074898 7.518574 8.387756 33 H 5.724560 4.787460 6.794058 6.022757 6.923386 34 H 6.984843 6.322469 8.189328 7.630338 8.475174 35 H 6.201049 4.735823 7.148493 5.915666 7.027961 36 H 7.666690 6.401590 8.731054 7.638421 8.720951 37 H 6.497532 5.640482 7.608550 6.886950 7.780738 38 H 6.924823 5.149669 7.760979 6.221464 7.457387 39 H 8.772276 6.956580 9.650652 8.027888 9.321812 40 H 11.142447 10.192723 12.370524 11.518839 12.544980 41 H 11.187976 9.439860 12.114736 10.513991 11.810251 42 H 9.236976 8.417024 10.346160 9.618833 10.521066 43 H 2.934380 4.300235 4.263924 5.301906 5.288476 44 H 9.791110 8.146044 10.496870 8.975604 10.125481 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236377 3.322797 0.000000 34 H 9.838739 2.599351 1.779409 0.000000 35 H 8.276787 3.058763 4.259733 4.719459 0.000000 36 H 10.007175 2.497068 4.737582 4.538237 1.776550 37 H 9.099201 2.478858 4.892905 4.857137 1.774753 38 H 8.622238 4.034567 2.556318 3.475373 3.465769 39 H 10.471529 4.284514 4.507677 4.623013 3.500544 40 H 13.903433 4.514609 6.141099 4.682131 6.489101 41 H 12.955062 5.776757 6.575484 6.169365 5.545285 42 H 11.799521 4.751289 3.639659 2.544305 6.733429 43 H 6.629436 5.160917 4.660312 5.261531 5.932035 44 H 11.106856 6.907166 4.771393 5.186528 7.116386 45 H 4.584849 6.835910 5.985284 7.040359 6.638578 46 H 4.601286 5.572679 4.241918 5.787926 3.924649 47 H 2.673354 8.952494 7.710948 9.048773 8.151712 48 H 2.675252 8.048003 6.473065 8.134700 6.157092 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112130 4.660647 2.414700 0.000000 40 H 5.009891 6.209473 6.026407 4.947787 0.000000 41 H 4.499225 6.267750 4.753827 2.497873 4.296042 42 H 6.248805 7.041070 4.525602 5.267611 4.288035 43 H 6.833540 5.631231 6.633606 8.310237 9.343367 44 H 7.179930 8.307800 3.719951 4.594420 6.798933 45 H 7.953358 6.666503 7.480561 9.285829 11.195887 46 H 5.599786 5.074434 4.191322 5.927638 9.422287 47 H 9.703185 8.499234 8.807782 10.712408 13.282495 48 H 7.902976 7.329417 6.275511 7.992187 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055956 0.000000 43 H 10.455583 7.578046 0.000000 44 H 5.572013 4.163240 9.349232 0.000000 45 H 11.632929 9.331835 2.300123 10.314491 0.000000 46 H 8.414612 7.799076 4.763042 7.313922 4.292612 47 H 13.168794 11.199498 4.723379 11.467359 2.457635 48 H 10.448742 9.981406 6.318029 8.882861 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524873391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103131213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2030 82. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000103 -0.000001747 -0.000001088 2 9 0.000000078 -0.000001211 -0.000000443 3 9 -0.000000068 0.000000886 -0.000000286 4 8 -0.000000088 0.000000852 0.000000244 5 7 0.000000001 -0.000000516 0.000001494 6 7 0.000000058 -0.000000186 -0.000000695 7 7 0.000000014 0.000000224 0.000002031 8 7 -0.000000023 -0.000000430 0.000002600 9 7 -0.000000030 0.000001133 0.000000376 10 6 -0.000000004 0.000000081 -0.000000010 11 6 -0.000000004 -0.000000191 -0.000000944 12 6 0.000000031 -0.000000646 0.000000667 13 6 -0.000000056 0.000000276 -0.000000094 14 6 -0.000000034 0.000000578 -0.000001606 15 6 0.000000024 -0.000000612 -0.000000903 16 6 0.000000054 -0.000000335 -0.000000349 17 6 -0.000000049 0.000001147 0.000000071 18 6 0.000000052 -0.000000714 -0.000000684 19 6 0.000000037 -0.000000181 -0.000000337 20 6 -0.000000052 0.000001379 -0.000000040 21 6 0.000000116 -0.000000906 0.000001844 22 6 0.000000102 -0.000001601 -0.000000963 23 6 -0.000000056 0.000000695 -0.000000209 24 6 -0.000000016 -0.000000339 -0.000000501 25 6 -0.000000053 0.000000273 0.000002592 26 6 0.000000044 -0.000000798 -0.000000620 27 6 0.000000000 0.000000503 -0.000000121 28 6 0.000000066 -0.000000419 -0.000000431 29 6 -0.000000060 0.000000888 0.000000123 30 6 -0.000000006 0.000000424 -0.000000025 31 6 -0.000000149 0.000000763 0.000000248 32 1 0.000000050 -0.000000706 -0.000001219 33 1 0.000000025 -0.000000744 0.000000792 34 1 0.000000091 -0.000001312 0.000000395 35 1 -0.000000059 0.000001100 -0.000001380 36 1 -0.000000042 0.000000868 -0.000001667 37 1 -0.000000011 0.000000358 -0.000002270 38 1 -0.000000038 0.000000883 0.000000888 39 1 -0.000000113 0.000001670 0.000000178 40 1 0.000000041 -0.000000701 -0.000000512 41 1 -0.000000132 0.000002047 0.000000066 42 1 0.000000084 -0.000001506 0.000001607 43 1 0.000000131 -0.000002160 -0.000000926 44 1 -0.000000057 0.000000776 0.000003106 45 1 0.000000098 -0.000001477 -0.000000911 46 1 -0.000000042 0.000000893 0.000000008 47 1 0.000000039 -0.000000818 -0.000000518 48 1 -0.000000098 0.000001562 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 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= -2.18D-11 DEPred=-4.06D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.55250561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30446608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 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-3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01219 0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000005 0.000004 NO Predicted change in Energy=-6.559100D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717599 2.594867 2 9 0 -3.548882 -0.960035 1.777153 3 9 0 -6.994219 -0.946778 -1.385119 4 8 0 -0.814731 0.224318 -1.276511 5 7 0 -2.100893 2.015153 0.698640 6 7 0 1.550642 -1.061464 0.252433 7 7 0 -1.835316 2.723424 -0.423140 8 7 0 -3.641109 3.568938 0.632035 9 7 0 8.615206 1.016031 -1.665431 10 6 0 -1.510278 -0.227869 -0.142810 11 6 0 -0.881167 -1.590433 0.278641 12 6 0 -1.349925 0.812081 0.993755 13 6 0 -2.997593 -0.431980 -0.467431 14 6 0 -0.814176 -2.562927 -0.903281 15 6 0 0.483996 -1.421568 0.894143 16 6 0 -3.942757 -0.784140 0.493870 17 6 0 -3.470353 -0.264295 -1.768847 18 6 0 2.651110 -0.991325 1.079927 19 6 0 -5.287147 -0.962653 0.219559 20 6 0 -4.810682 -0.434017 -2.097298 21 6 0 -3.184560 2.525719 1.303044 22 6 0 2.406357 -1.310045 2.386946 23 6 0 -5.698078 -0.780116 -1.091659 24 6 0 3.944753 -0.575511 0.504436 25 6 0 -2.785568 3.642711 -0.415885 26 6 0 5.143239 -0.716573 1.213971 27 6 0 3.977269 -0.024031 -0.781743 28 6 0 6.345940 -0.307066 0.661177 29 6 0 5.175253 0.386887 -1.344795 30 6 0 6.365637 0.248599 -0.623059 31 6 0 7.609865 0.672972 -1.200399 32 1 0 -1.538171 -2.008872 1.046698 33 1 0 -0.293296 1.071689 1.084121 34 1 0 -1.708868 0.423960 1.946038 35 1 0 -0.148194 -2.172067 -1.673111 36 1 0 -1.807153 -2.710112 -1.334743 37 1 0 -0.434982 -3.531414 -0.568721 38 1 0 -0.996053 1.174834 -1.371536 39 1 0 -2.754131 -0.000378 -2.537220 40 1 0 -5.985245 -1.232221 1.001574 41 1 0 -5.166320 -0.301497 -3.111708 42 1 0 -3.592547 2.113110 2.214396 43 1 0 3.089864 -1.315490 3.222836 44 1 0 -2.856076 4.391341 -1.191458 45 1 0 5.145778 -1.161786 2.202948 46 1 0 3.049065 0.078220 -1.331553 47 1 0 7.270717 -0.420733 1.215302 48 1 0 5.193830 0.815823 -2.340283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066116 3.480173 6.087670 2.960156 0.000000 6 N 2.560480 5.323552 8.701113 3.096109 4.795662 7 N 5.960111 4.620115 6.403910 2.831143 1.352985 8 N 7.148120 4.672408 5.975278 4.776761 2.188824 9 N 9.352004 12.795361 15.734844 9.471102 11.019158 10 C 3.850979 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124043 6.368029 2.390864 3.829409 12 C 3.657736 2.930788 6.372651 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855215 14 C 3.924680 4.151217 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832251 3.017842 4.304756 16 C 5.227049 1.353844 3.587265 3.733066 3.357147 17 C 6.243281 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239151 9.955440 4.363787 5.636117 19 C 6.532831 2.334024 2.342933 4.863088 4.387375 20 C 7.389345 4.108552 2.353286 4.132157 4.599854 21 C 5.930220 3.536663 5.813601 4.191257 1.341758 22 C 1.716892 5.996601 10.135643 5.113765 5.850009 23 C 7.487792 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610666 11.107176 5.144336 6.580204 25 C 7.092867 5.155321 6.302029 4.038600 2.088036 26 C 4.711249 8.713749 12.414755 6.525733 7.759210 27 C 4.967387 8.004186 11.026743 4.823871 6.579806 28 C 6.084897 9.978941 13.511343 7.437218 8.760313 29 C 6.286410 9.363295 12.242399 5.992579 7.731052 30 C 6.763059 10.272269 13.434858 7.210082 8.749270 31 C 8.194838 11.664055 14.694794 8.436878 9.985320 32 H 2.779296 2.382558 6.067144 3.302696 4.078060 33 H 3.339788 3.899620 7.421167 2.561741 2.075120 34 H 3.325794 2.308596 6.396128 3.350247 2.059509 35 H 4.385398 4.993798 6.960770 2.518774 5.193365 36 H 4.793107 3.972441 5.478825 3.098252 5.152577 37 H 3.834850 4.670277 7.097213 3.840663 5.928395 38 H 5.210819 4.581358 6.362343 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324037 3.867800 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342154 5.191410 2.595902 4.751921 5.411327 42 H 5.804331 3.104402 5.821580 4.844608 2.128883 43 H 2.454333 6.803624 11.093147 6.153129 6.663985 44 H 8.041788 6.158722 6.757014 4.640949 3.128744 45 H 4.446546 8.707417 12.660962 7.039573 8.054198 46 H 4.890841 7.367152 10.095594 3.866949 5.864764 47 H 6.788565 10.847592 14.509559 8.485263 9.696780 48 H 7.106883 9.825577 12.351827 6.130603 7.992898 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609353 10.661702 12.728430 0.000000 10 C 3.196925 2.982342 4.422281 10.314605 0.000000 11 C 2.488813 4.473506 5.861849 10.037638 1.558840 12 C 3.531716 2.428256 3.602863 10.315847 1.548867 13 C 4.647676 3.362949 4.198843 11.763887 1.535951 14 C 3.030253 5.405439 6.924486 10.114498 2.552522 15 C 1.295840 4.929037 6.479996 8.866221 2.545058 16 C 5.505691 4.193474 4.365704 12.868785 2.575219 17 C 5.470964 3.662068 4.526265 12.153628 2.547002 18 C 1.378657 6.015529 7.783869 6.865633 4.403987 19 C 6.838582 5.090713 4.838894 14.168408 3.864707 20 C 6.810387 4.650273 4.984055 13.510870 3.841248 21 C 6.032727 2.199831 1.321740 12.260729 3.532132 22 C 2.313047 6.492861 7.965929 7.770598 4.786523 23 C 7.377647 5.257627 5.110432 14.436947 4.329314 24 C 2.455896 6.719566 8.645116 5.390219 5.504284 25 C 6.432623 1.322165 1.354816 11.765987 4.084400 26 C 3.735004 7.950720 9.791273 4.831918 6.808008 27 C 2.834485 6.439196 8.540952 4.834573 5.528377 28 C 4.871454 8.791619 10.712861 3.509025 7.897647 29 C 4.217424 7.446941 9.579224 3.511681 6.820485 30 C 5.066254 8.568568 10.617668 2.595391 7.904916 31 C 6.467857 9.696388 11.761329 1.159592 9.225347 32 H 3.327041 4.964206 5.975471 10.936030 2.141887 33 H 2.939754 2.716227 4.201009 9.323333 2.162234 34 H 3.962220 3.304016 3.918041 10.953527 2.197181 35 H 2.797714 5.326785 7.104455 9.325299 2.824358 36 H 4.063491 5.509549 6.830671 11.073349 2.769543 37 H 3.273782 6.411328 7.882643 10.187635 3.500153 38 H 3.758186 2.000487 4.091742 9.617062 1.934365 39 H 5.238238 3.568285 4.854990 11.447922 2.707789 40 H 7.574956 5.907524 5.355620 15.011353 4.726909 41 H 7.550668 5.241577 5.596619 13.919700 4.710246 42 H 6.354496 3.227528 2.150735 12.856355 3.920772 43 H 3.355149 7.339167 8.710676 7.736960 5.802741 44 H 7.158007 2.101002 2.148895 11.966940 4.924219 45 H 4.091402 8.409926 10.102321 5.634197 7.118838 46 H 2.460318 5.628454 7.797385 5.654458 4.721695 47 H 5.835830 9.771901 11.632954 3.488634 8.887493 48 H 4.849660 7.531485 9.719591 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389531 5.883453 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828530 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826771 2.529446 3.452176 6.031658 5.404311 22 C 3.915530 4.533658 6.174232 4.771492 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495313 7.011512 5.345924 3.583926 25 C 5.612032 3.472841 4.080530 6.529463 6.168724 26 C 6.158891 6.674313 8.317527 6.586545 4.723119 27 C 5.213677 5.677188 6.993848 5.423902 4.118817 28 C 7.350132 7.783922 9.412277 7.668357 5.971497 29 C 6.574615 6.944606 8.260492 6.691009 5.503748 30 C 7.530689 7.903259 9.389222 7.715758 6.299608 31 C 8.911127 9.225590 10.690011 9.029053 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053049 35 H 2.164460 4.178693 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771366 3.750354 39 H 3.737023 3.885830 2.128281 3.605529 4.927423 40 H 5.167452 5.066105 3.424095 5.669144 6.472903 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981461 2.865658 3.744817 6.269336 5.554748 43 H 4.951057 5.404358 7.173269 5.815709 3.496371 44 H 6.468622 4.455866 4.879413 7.253568 7.021091 45 H 6.341195 6.895829 8.601048 6.865341 4.848986 46 H 4.563316 5.029585 6.129362 4.699330 3.712501 47 H 8.288471 8.711164 10.405283 8.628029 6.867634 48 H 7.039490 7.344151 8.494939 7.041098 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490672 4.159612 6.817215 4.214683 4.792351 22 C 6.646169 7.273234 1.367401 8.000515 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761989 1.475671 9.244404 9.134916 25 C 4.665164 4.190959 7.298576 5.279306 4.852623 26 C 9.114737 9.126650 2.510810 10.480571 10.494041 27 C 8.058024 7.516593 2.481969 9.365522 8.895328 28 C 10.301110 10.112688 3.780917 11.659911 11.493281 29 C 9.374972 8.680459 3.761655 10.664440 10.047838 30 C 10.420032 9.915775 4.270279 11.745829 11.293780 31 C 11.766767 11.134310 5.706052 13.077633 12.501994 32 H 2.754564 3.834602 4.311215 3.979140 4.803562 33 H 4.136552 4.474145 3.595215 5.461187 5.726723 34 H 2.925501 4.168560 4.665039 4.208028 5.167779 35 H 4.584850 3.832166 4.099936 5.608361 4.993951 36 H 3.407931 2.989431 5.353594 4.192830 3.844904 37 H 4.580513 4.618208 4.323662 5.546479 5.574690 38 H 4.000048 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387760 4.640390 7.064545 4.038733 5.153874 43 H 7.562232 8.310136 2.211255 8.906092 9.565535 44 H 5.550388 4.731349 8.028784 6.047010 5.284421 45 H 9.255540 9.529867 2.741095 10.621648 10.869814 46 H 7.277459 6.543038 2.667870 8.542938 7.913556 47 H 11.242532 11.149000 4.656681 12.608931 12.527318 48 H 9.698944 8.749929 4.629152 10.934653 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793842 8.835348 0.000000 24 C 7.815529 2.539695 9.776174 0.000000 25 C 2.088440 7.703359 5.338613 7.996100 0.000000 26 C 8.937149 3.036215 11.083958 1.399895 9.193790 27 C 7.882851 3.763268 9.709791 1.399801 7.701611 28 C 9.963287 4.416397 12.180089 2.421224 10.007259 29 C 9.026191 4.946944 10.938706 2.420742 8.650892 30 C 10.005069 5.212044 12.116561 2.794831 9.762555 31 C 11.234746 6.624040 13.387481 4.230629 10.839735 32 H 4.831027 4.224207 4.836035 5.693069 5.969552 33 H 3.243691 3.828594 6.113499 4.583707 3.882215 34 H 2.647356 4.487343 5.156665 5.919509 4.135012 35 H 6.336103 4.873693 5.751245 4.903359 6.507534 36 H 6.022382 5.793516 4.350088 6.404962 6.493070 37 H 6.910321 4.663009 5.961819 5.391763 7.550939 38 H 3.710503 5.645990 5.099921 5.567274 3.194691 39 H 4.616716 7.252122 3.371122 7.379532 4.215822 40 H 4.696470 8.505544 2.160668 9.964099 6.001007 41 H 5.604512 9.412641 2.142998 9.806286 5.337810 42 H 1.080399 6.909024 4.871757 8.183125 3.147900 43 H 7.603215 1.079780 9.804561 2.944164 8.505572 44 H 3.132249 8.544236 5.901771 8.590515 1.080246 45 H 9.154345 2.749593 11.339722 2.161278 9.635753 46 H 7.196487 4.020894 8.792428 2.144873 6.898332 47 H 10.862876 5.081892 13.177286 3.404603 10.968191 48 H 9.294890 5.885237 11.078796 3.404178 8.681325 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807294 6.140266 8.074898 7.518574 8.387756 33 H 5.724567 4.787460 6.794064 6.022758 6.923390 34 H 6.984849 6.322471 8.189334 7.630339 8.475178 35 H 6.201046 4.735825 7.148490 5.915668 7.027961 36 H 7.666687 6.401592 8.731051 7.638423 8.720950 37 H 6.497528 5.640484 7.608545 6.886952 7.780736 38 H 6.924823 5.149666 7.760980 6.221462 7.457386 39 H 8.772276 6.956579 9.650652 8.027888 9.321811 40 H 11.142448 10.192723 12.370525 11.518840 12.544981 41 H 11.187976 9.439859 12.114736 10.513990 11.810251 42 H 9.236987 8.417026 10.346171 9.618836 10.521073 43 H 2.934380 4.300233 4.263924 5.301904 5.288475 44 H 9.791114 8.146040 10.496874 8.975600 10.125482 45 H 1.084572 3.401217 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236381 3.322796 0.000000 34 H 9.838743 2.599350 1.779409 0.000000 35 H 8.276786 3.058763 4.259735 4.719459 0.000000 36 H 10.007175 2.497068 4.737582 4.538236 1.776550 37 H 9.099200 2.478858 4.892905 4.857137 1.774753 38 H 8.622238 4.034567 2.556317 3.475372 3.465769 39 H 10.471528 4.284516 4.507677 4.623012 3.500545 40 H 13.903434 4.514608 6.141099 4.682130 6.489099 41 H 12.955061 5.776759 6.575484 6.169364 5.545285 42 H 11.799529 4.751286 3.639661 2.544306 6.733426 43 H 6.629435 5.160917 4.660311 5.261533 5.932036 44 H 11.106857 6.907166 4.771392 5.186528 7.116385 45 H 4.584849 6.835908 5.985291 7.040367 6.638573 46 H 4.601286 5.572680 4.241915 5.787924 3.924655 47 H 2.673354 8.952493 7.710955 9.048781 8.151708 48 H 2.675252 8.048004 6.473064 8.134700 6.157095 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112133 4.660649 2.414701 0.000000 40 H 5.009889 6.209471 6.026409 4.947787 0.000000 41 H 4.499226 6.267752 4.753828 2.497873 4.296042 42 H 6.248799 7.041066 4.525600 5.267602 4.288028 43 H 6.833540 5.631231 6.633603 8.310237 9.343369 44 H 7.179930 8.307800 3.719950 4.594417 6.798936 45 H 7.953353 6.666496 7.480562 9.285829 11.195888 46 H 5.599791 5.074440 4.191317 5.927638 9.422286 47 H 9.703181 8.499228 8.807784 10.712408 13.282497 48 H 7.902980 7.329421 6.275508 7.992186 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455583 7.578052 0.000000 44 H 5.572012 4.163240 9.349230 0.000000 45 H 11.632929 9.331848 2.300126 10.314498 0.000000 46 H 8.414612 7.799073 4.763041 7.313913 4.292612 47 H 13.168794 11.199511 4.723380 11.467366 2.457635 48 H 10.448742 9.981406 6.318027 8.882854 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525382002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103639726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3062 376. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000103 -0.000001760 -0.000001100 2 9 0.000000068 -0.000001199 -0.000000432 3 9 -0.000000066 0.000000892 -0.000000285 4 8 -0.000000068 0.000000834 0.000000246 5 7 -0.000000002 -0.000000455 0.000001437 6 7 0.000000021 -0.000000133 -0.000000678 7 7 -0.000000122 0.000000115 0.000001947 8 7 0.000000039 -0.000000330 0.000002657 9 7 -0.000000068 0.000001134 0.000000404 10 6 0.000000010 0.000000075 -0.000000005 11 6 0.000000014 -0.000000183 -0.000000951 12 6 0.000000030 -0.000000659 0.000000677 13 6 -0.000000048 0.000000280 -0.000000101 14 6 -0.000000026 0.000000582 -0.000001600 15 6 0.000000009 -0.000000633 -0.000000925 16 6 0.000000078 -0.000000341 -0.000000313 17 6 -0.000000063 0.000001141 0.000000049 18 6 0.000000112 -0.000000696 -0.000000690 19 6 -0.000000002 -0.000000169 -0.000000350 20 6 -0.000000042 0.000001372 -0.000000044 21 6 0.000000141 -0.000000937 0.000001897 22 6 0.000000117 -0.000001628 -0.000000960 23 6 -0.000000054 0.000000697 -0.000000217 24 6 -0.000000038 -0.000000340 -0.000000503 25 6 -0.000000009 0.000000256 0.000002586 26 6 0.000000003 -0.000000792 -0.000000616 27 6 -0.000000020 0.000000460 -0.000000081 28 6 0.000000035 -0.000000417 -0.000000332 29 6 -0.000000112 0.000000857 0.000000078 30 6 -0.000000048 0.000000422 -0.000000018 31 6 0.000000020 0.000000809 0.000000157 32 1 0.000000049 -0.000000714 -0.000001215 33 1 0.000000032 -0.000000744 0.000000795 34 1 0.000000087 -0.000001317 0.000000405 35 1 -0.000000058 0.000001101 -0.000001380 36 1 -0.000000047 0.000000868 -0.000001669 37 1 -0.000000011 0.000000360 -0.000002272 38 1 -0.000000056 0.000000894 0.000000882 39 1 -0.000000112 0.000001658 0.000000175 40 1 0.000000039 -0.000000693 -0.000000509 41 1 -0.000000128 0.000002040 0.000000075 42 1 0.000000091 -0.000001488 0.000001629 43 1 0.000000132 -0.000002169 -0.000000927 44 1 -0.000000067 0.000000774 0.000003106 45 1 0.000000096 -0.000001424 -0.000000895 46 1 -0.000000034 0.000000837 -0.000000023 47 1 0.000000056 -0.000000760 -0.000000486 48 1 -0.000000081 0.000001521 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000858 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 0.000000071 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 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.20679582D-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= 2.30446606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 0.00001 0.00001 3.12239 D5 -2.82995 0.00000 0.00000 -0.00001 -0.00001 -2.82996 D6 -0.74461 -0.00000 0.00000 -0.00001 -0.00001 -0.74461 D7 1.37091 -0.00000 0.00000 -0.00001 -0.00001 1.37090 D8 3.03571 0.00000 0.00000 0.00002 0.00002 3.03573 D9 0.01153 0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00002 0.00002 -1.03265 D11 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0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.749105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751538 -1.717653 2.594842 2 9 0 -3.548873 -0.960030 1.777152 3 9 0 -6.994232 -0.946758 -1.385096 4 8 0 -0.814739 0.224308 -1.276533 5 7 0 -2.100873 2.015144 0.698639 6 7 0 1.550636 -1.061471 0.252423 7 7 0 -1.835319 2.723409 -0.423150 8 7 0 -3.641049 3.568972 0.632093 9 7 0 8.615194 1.016071 -1.665407 10 6 0 -1.510278 -0.227877 -0.142828 11 6 0 -0.881172 -1.590446 0.278615 12 6 0 -1.349909 0.812066 0.993740 13 6 0 -2.997597 -0.431980 -0.467436 14 6 0 -0.814182 -2.562932 -0.903314 15 6 0 0.483990 -1.421592 0.894122 16 6 0 -3.942756 -0.784133 0.493871 17 6 0 -3.470365 -0.264295 -1.768850 18 6 0 2.651102 -0.991342 1.079921 19 6 0 -5.287149 -0.962639 0.219570 20 6 0 -4.810697 -0.434010 -2.097291 21 6 0 -3.184503 2.525739 1.303084 22 6 0 2.406345 -1.310091 2.386933 23 6 0 -5.698088 -0.780102 -1.091645 24 6 0 3.944745 -0.575513 0.504439 25 6 0 -2.785547 3.642721 -0.415859 26 6 0 5.143217 -0.716477 1.214017 27 6 0 3.977274 -0.024118 -0.781776 28 6 0 6.345917 -0.306959 0.661227 29 6 0 5.175257 0.386809 -1.344823 30 6 0 6.365628 0.248617 -0.623046 31 6 0 7.609855 0.673001 -1.200382 32 1 0 -1.538179 -2.008889 1.046667 33 1 0 -0.293278 1.071668 1.084098 34 1 0 -1.708846 0.423943 1.946024 35 1 0 -0.148198 -2.172068 -1.673141 36 1 0 -1.807159 -2.710111 -1.334779 37 1 0 -0.434990 -3.531422 -0.568762 38 1 0 -0.996061 1.174825 -1.371556 39 1 0 -2.754147 -0.000384 -2.537229 40 1 0 -5.985242 -1.232202 1.001591 41 1 0 -5.166342 -0.301490 -3.111699 42 1 0 -3.592468 2.113140 2.214451 43 1 0 3.089849 -1.315559 3.222825 44 1 0 -2.856064 4.391352 -1.191430 45 1 0 5.145748 -1.161614 2.203027 46 1 0 3.049081 0.078061 -1.331618 47 1 0 7.270682 -0.420548 1.215388 48 1 0 5.193844 0.815678 -2.340341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442538 0.000000 3 F 8.742491 4.676589 0.000000 4 O 4.605646 4.266513 6.290414 0.000000 5 N 5.066124 3.480166 6.087673 2.960158 0.000000 6 N 2.560480 5.323540 8.701115 3.096116 4.795642 7 N 5.960129 4.620099 6.403892 2.831139 1.352985 8 N 7.148119 4.672420 5.975341 4.776783 2.188824 9 N 9.352008 12.795339 15.734848 9.471101 11.019118 10 C 3.850984 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124046 6.368027 2.390864 3.829409 12 C 3.657744 2.930785 6.372652 2.405412 1.448595 13 C 5.008644 2.370847 4.132818 2.418723 2.855216 14 C 3.924675 4.151232 6.406025 2.812117 5.018028 15 C 1.746906 4.154125 7.832247 3.017851 4.304751 16 C 5.227039 1.353844 3.587265 3.733065 3.357144 17 C 6.243278 3.614462 3.609800 2.744715 3.627651 18 C 2.535912 6.239134 9.955438 4.363798 5.636098 19 C 6.532818 2.334025 2.342934 4.863087 4.387374 20 C 7.389338 4.108552 2.353286 4.132156 4.599861 21 C 5.930214 3.536678 5.813654 4.191275 1.341758 22 C 1.716892 5.996582 10.135633 5.113780 5.850004 23 C 7.487781 3.589080 1.339357 4.989000 4.894739 24 C 3.983821 7.610647 11.107176 5.144342 6.580176 25 C 7.092877 5.155316 6.302044 4.038612 2.088035 26 C 4.711250 8.713717 12.414752 6.525730 7.759137 27 C 4.967391 8.004181 11.026749 4.823887 6.579825 28 C 6.084898 9.978910 13.511341 7.437214 8.760241 29 C 6.286415 9.363287 12.242405 5.992589 7.731060 30 C 6.763063 10.272248 13.434861 7.210083 8.749234 31 C 8.194843 11.664034 14.694797 8.436877 9.985282 32 H 2.779294 2.382562 6.067133 3.302695 4.078062 33 H 3.339805 3.899617 7.421168 2.561741 2.075121 34 H 3.325791 2.308592 6.396130 3.350247 2.059509 35 H 4.385395 4.993810 6.960786 2.518769 5.193363 36 H 4.793102 3.972463 5.478839 3.098243 5.152581 37 H 3.834840 4.670292 7.097221 3.840659 5.928395 38 H 5.210840 4.581355 6.362338 0.972311 2.492479 39 H 6.448022 4.490700 4.494592 2.324036 3.867810 40 H 6.939620 2.571278 2.606878 5.834841 5.072017 41 H 8.342148 5.191410 2.595902 4.751920 5.411336 42 H 5.804314 3.104434 5.821659 4.844629 2.128883 43 H 2.454331 6.803602 11.093135 6.153147 6.663985 44 H 8.041803 6.158714 6.757022 4.640959 3.128744 45 H 4.446547 8.707378 12.660960 7.039569 8.054098 46 H 4.890846 7.367162 10.095605 3.866979 5.864833 47 H 6.788565 10.847552 14.509555 8.485254 9.696684 48 H 7.106889 9.825577 12.351836 6.130617 7.992935 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966975 2.255920 0.000000 9 N 7.609352 10.661681 12.728366 0.000000 10 C 3.196920 2.982335 4.422301 10.314594 0.000000 11 C 2.488813 4.473501 5.861865 10.037636 1.558840 12 C 3.531693 2.428256 3.602865 10.315812 1.548867 13 C 4.647675 3.362934 4.198882 11.763881 1.535951 14 C 3.030261 5.405431 6.924514 10.114504 2.552522 15 C 1.295839 4.929039 6.479994 8.866221 2.545058 16 C 5.505685 4.193455 4.365736 12.868773 2.575219 17 C 5.470968 3.662057 4.526322 12.153632 2.547002 18 C 1.378657 6.015527 7.783840 6.865635 4.403984 19 C 6.838578 5.090694 4.838937 14.168401 3.864707 20 C 6.810391 4.650260 4.984122 13.510878 3.841248 21 C 6.032703 2.199830 1.321740 12.260664 3.532152 22 C 2.313046 6.492873 7.965908 7.770605 4.786524 23 C 7.377648 5.257609 5.110492 14.436949 4.329314 24 C 2.455895 6.719557 8.645074 5.390220 5.504278 25 C 6.432612 1.322165 1.354816 11.765949 4.084408 26 C 3.735013 7.950666 9.791171 4.831918 6.807992 27 C 2.834473 6.439236 8.540970 4.834574 5.528381 28 C 4.871460 8.791565 10.712757 3.509025 7.897629 29 C 4.217415 7.446970 9.579228 3.511682 6.820485 30 C 5.066253 8.568552 10.617613 2.595391 7.904906 31 C 6.467856 9.696369 11.761269 1.159592 9.225336 32 H 3.327042 4.964201 5.975489 10.936029 2.141887 33 H 2.939725 2.716235 4.201000 9.323291 2.162234 34 H 3.962192 3.304016 3.918039 10.953486 2.197180 35 H 2.797724 5.326776 7.104481 9.325306 2.824358 36 H 4.063498 5.509537 6.830711 11.073355 2.769543 37 H 3.273793 6.411321 7.882668 10.187648 3.500153 38 H 3.758190 2.000485 4.091761 9.617057 1.934365 39 H 5.238246 3.568279 4.855048 11.447933 2.707789 40 H 7.574950 5.907504 5.355655 15.011341 4.726909 41 H 7.550674 5.241566 5.596693 13.919715 4.710246 42 H 6.354465 3.227528 2.150735 12.856277 3.920796 43 H 3.355149 7.339188 8.710656 7.736973 5.802744 44 H 7.158002 2.101002 2.148894 11.966910 4.924225 45 H 4.091420 8.409846 10.102182 5.634195 7.118819 46 H 2.460296 5.628548 7.797465 5.654458 4.721713 47 H 5.835839 9.771824 11.632815 3.488634 8.887471 48 H 4.849646 7.531546 9.719636 3.493040 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908508 3.081923 0.000000 15 C 1.506993 2.891771 3.867120 2.493729 0.000000 16 C 3.173290 3.085543 1.393359 3.860599 4.490282 17 C 3.557346 3.645105 1.394742 3.617761 4.905882 18 C 3.671236 4.389510 5.883451 4.290840 2.217208 19 C 4.450872 4.387570 2.448597 4.881520 5.828525 20 C 4.735340 4.804605 2.437983 4.682951 6.160972 21 C 4.826785 2.529447 3.452214 6.031682 5.404305 22 C 3.915530 4.533650 6.174228 4.771491 2.436466 23 C 5.073160 5.078434 2.793471 5.202547 6.524788 24 C 4.936655 5.495285 7.011508 5.345932 3.583926 25 C 5.612039 3.472842 4.080541 6.529474 6.168726 26 C 6.158901 6.674253 8.317516 6.586584 4.723126 27 C 5.213666 5.677195 6.993853 5.423873 4.118810 28 C 7.350139 7.783863 9.412266 7.668390 5.971502 29 C 6.574605 6.944604 8.260494 6.690985 5.503742 30 C 7.530687 7.903226 9.389217 7.715765 6.299608 31 C 8.911126 9.225556 10.690005 9.029059 7.717008 32 H 1.093918 2.827727 2.628507 2.152571 2.111245 33 H 2.842759 1.091800 3.461439 4.175101 2.618507 34 H 2.742820 1.089183 2.866754 4.223811 3.053035 35 H 2.164460 4.178687 3.549747 1.090386 2.748402 36 H 2.171207 4.246977 2.712804 1.092624 3.446396 37 H 2.164374 4.705782 4.022905 1.092559 2.726892 38 H 3.222265 2.418973 2.721286 3.771361 3.750364 39 H 3.737019 3.885833 2.128282 3.605523 4.927426 40 H 5.167452 5.066104 3.424094 5.669160 6.472896 41 H 5.614117 5.714875 3.422368 5.378883 7.016229 42 H 4.981480 2.865658 3.744867 6.269369 5.554737 43 H 4.951055 5.404356 7.173266 5.815705 3.496370 44 H 6.468628 4.455868 4.879419 7.253576 7.021097 45 H 6.341217 6.895749 8.601036 6.865407 4.849001 46 H 4.563294 5.029630 6.129377 4.699264 3.712488 47 H 8.288482 8.711089 10.405267 8.628078 6.867641 48 H 7.039473 7.344169 8.494946 7.041052 6.135947 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623092 6.790909 0.000000 19 C 1.383654 2.782481 7.984789 0.000000 20 C 2.755000 1.390384 8.129191 2.423695 0.000000 21 C 3.490706 4.159662 6.817180 4.214725 4.792408 22 C 6.646157 7.273235 1.367401 8.000502 8.541749 23 C 2.365389 2.384830 8.629559 1.386173 1.385123 24 C 7.890266 7.761994 1.475671 9.244397 9.134921 25 C 4.665167 4.190983 7.298565 5.279311 4.852647 26 C 9.114718 9.126651 2.510811 10.480556 10.494044 27 C 8.058025 7.516604 2.481969 9.365524 8.895338 28 C 10.301091 10.112689 3.780918 11.659897 11.493285 29 C 9.374970 8.680468 3.761655 10.664440 10.047848 30 C 10.420021 9.915780 4.270281 11.745822 11.293787 31 C 11.766756 11.134314 5.706054 13.077625 12.502001 32 H 2.754559 3.834591 4.311216 3.979133 4.803549 33 H 4.136551 4.474147 3.595191 5.461187 5.726725 34 H 2.925500 4.168562 4.665009 4.208029 5.167781 35 H 4.584863 3.832174 4.099944 5.608377 4.993962 36 H 3.407951 2.989430 5.353600 4.192850 3.844906 37 H 4.580524 4.618207 4.323671 5.546491 5.574691 38 H 4.000043 2.889825 4.899369 5.051126 4.203152 39 H 3.348824 1.083062 6.578942 3.865485 2.147319 40 H 2.151812 3.864815 8.640057 1.082384 3.408773 41 H 3.837999 2.163553 8.897078 3.398392 1.083083 42 H 3.387815 4.640452 7.064497 4.038801 5.153947 43 H 7.562218 8.310138 2.211256 8.906076 9.565532 44 H 5.550386 4.731367 8.028780 6.047009 5.284439 45 H 9.255518 9.529869 2.741099 10.621631 10.869819 46 H 7.277470 6.543054 2.667870 8.542949 7.913570 47 H 11.242507 11.149000 4.656682 12.608911 12.527320 48 H 9.698948 8.749940 4.629152 10.934659 10.085219 21 22 23 24 25 21 C 0.000000 22 C 6.866288 0.000000 23 C 4.793894 8.835340 0.000000 24 C 7.815483 2.539697 9.776173 0.000000 25 C 2.088440 7.703359 5.338628 7.996078 0.000000 26 C 8.937048 3.036211 11.083953 1.399896 9.193715 27 C 7.882859 3.763277 9.709797 1.399801 7.701646 28 C 9.963185 4.416396 12.180085 2.421225 10.007183 29 C 9.026186 4.946953 10.938712 2.420743 8.650916 30 C 10.005012 5.212050 12.116562 2.794832 9.762523 31 C 11.234684 6.624046 13.387482 4.230630 10.839699 32 H 4.831044 4.224205 4.836024 5.693069 5.969557 33 H 3.243680 3.828592 6.113500 4.583672 3.882215 34 H 2.647354 4.487324 5.156666 5.919474 4.135011 35 H 6.336123 4.873694 5.751260 4.903368 6.507545 36 H 6.022419 5.793515 4.350101 6.404969 6.493083 37 H 6.910342 4.663006 5.961826 5.391775 7.550949 38 H 3.710519 5.646009 5.099916 5.567280 3.194703 39 H 4.616764 7.252129 3.371122 7.379543 4.215852 40 H 4.696505 8.505526 2.160668 9.964087 6.001008 41 H 5.604571 9.412641 2.142998 9.806296 5.337840 42 H 1.080399 6.908981 4.871833 8.183066 3.147900 43 H 7.603188 1.079780 9.804550 2.944170 8.505577 44 H 3.132249 8.544243 5.901779 8.590501 1.080246 45 H 9.154210 2.749581 11.339718 2.161279 9.635645 46 H 7.196552 4.020907 8.792440 2.144872 6.898427 47 H 10.862744 5.081888 13.177279 3.404603 10.968084 48 H 9.294921 5.885249 11.078805 3.404178 8.681387 26 27 28 29 30 26 C 0.000000 27 C 2.412876 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424045 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807305 6.140256 8.074906 7.518566 8.387755 33 H 5.724493 4.787468 6.793993 6.022755 6.923350 34 H 6.984781 6.322469 8.189269 7.630330 8.475139 35 H 6.201088 4.735793 7.148526 5.915642 7.027968 36 H 7.666724 6.401565 8.731083 7.638400 8.720956 37 H 6.497585 5.640446 7.608596 6.886922 7.780749 38 H 6.924807 5.149696 7.760962 6.221484 7.457385 39 H 8.772285 6.956594 9.650661 8.027901 9.321823 40 H 11.142428 10.192722 12.370505 11.518837 12.544969 41 H 11.187986 9.439872 12.114747 10.514004 11.810264 42 H 9.236871 8.417021 10.346056 9.618818 10.521003 43 H 2.934371 4.300253 4.263922 5.301924 5.288487 44 H 9.791046 8.146085 10.496805 8.975635 10.125458 45 H 1.084572 3.401217 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236340 3.322802 0.000000 34 H 9.838703 2.599355 1.779409 0.000000 35 H 8.276793 3.058763 4.259723 4.719455 0.000000 36 H 10.007180 2.497068 4.737579 4.538241 1.776550 37 H 9.099211 2.478859 4.892900 4.857136 1.774753 38 H 8.622234 4.034567 2.556323 3.475374 3.465764 39 H 10.471539 4.284504 4.507680 4.623015 3.500547 40 H 13.903422 4.514603 6.141098 4.682129 6.489116 41 H 12.955075 5.776745 6.575487 6.169367 5.545294 42 H 11.799454 4.751310 3.639645 2.544302 6.733452 43 H 6.629448 5.160913 4.660317 5.261517 5.932035 44 H 11.106830 6.907169 4.771394 5.186527 7.116394 45 H 4.584847 6.835930 5.985195 7.040277 6.638642 46 H 4.601286 5.572662 4.241970 5.787957 3.924577 47 H 2.673355 8.952505 7.710866 9.048698 8.151761 48 H 2.675252 8.047989 6.473084 8.134710 6.157044 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807083 0.000000 39 H 3.112120 4.660642 2.414699 0.000000 40 H 5.009912 6.209486 6.026403 4.947787 0.000000 41 H 4.499223 6.267749 4.753824 2.497872 4.296042 42 H 6.248849 7.041095 4.525617 5.267658 4.288090 43 H 6.833536 5.631223 6.633628 8.310247 9.343346 44 H 7.179939 8.307808 3.719960 4.594443 6.798931 45 H 7.953417 6.666592 7.480536 9.285840 11.195864 46 H 5.599730 5.074354 4.191380 5.927656 9.422295 47 H 9.703229 8.499301 8.807755 10.712416 13.282471 48 H 7.902934 7.329361 6.275544 7.992201 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.056021 0.000000 43 H 10.455583 7.578005 0.000000 44 H 5.572036 4.163240 9.349244 0.000000 45 H 11.632942 9.331697 2.300089 10.314396 0.000000 46 H 8.414625 7.799123 4.763065 7.314019 4.292613 47 H 13.168805 11.199363 4.723369 11.467264 2.457632 48 H 10.448756 9.981423 6.318052 8.882931 4.955218 46 47 48 46 H 0.000000 47 H 4.955579 0.000000 48 H 2.482258 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832945 0.0629148 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521612356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099871125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 -0.000001 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000119 -0.000001902 -0.000001328 2 9 0.000000047 -0.000001201 -0.000000530 3 9 -0.000000004 0.000000891 -0.000000230 4 8 0.000000132 0.000000818 0.000000184 5 7 0.000000116 -0.000000512 0.000001855 6 7 0.000000147 -0.000000186 -0.000000815 7 7 0.000000050 0.000000518 0.000001791 8 7 -0.000000071 -0.000000922 0.000002306 9 7 -0.000000094 0.000001034 0.000000326 10 6 -0.000000126 0.000000043 0.000000053 11 6 -0.000000006 -0.000000216 -0.000000972 12 6 -0.000000119 -0.000000660 0.000000559 13 6 0.000000040 0.000000285 -0.000000382 14 6 -0.000000006 0.000000511 -0.000001723 15 6 0.000000009 -0.000000535 -0.000000575 16 6 -0.000000220 -0.000000461 -0.000000006 17 6 -0.000000062 0.000001167 0.000000018 18 6 -0.000000215 -0.000000993 -0.000000920 19 6 0.000000211 -0.000000161 -0.000000240 20 6 -0.000000230 0.000001340 0.000000033 21 6 -0.000000009 -0.000000911 0.000002060 22 6 0.000000129 -0.000001340 -0.000000571 23 6 -0.000000053 0.000000730 -0.000000432 24 6 0.000000214 -0.000000351 -0.000000407 25 6 0.000000048 0.000000573 0.000002653 26 6 0.000000221 -0.000000813 -0.000000561 27 6 -0.000000088 0.000000647 -0.000000257 28 6 -0.000000051 -0.000000503 -0.000000314 29 6 0.000000002 0.000000888 0.000000165 30 6 0.000000022 0.000000403 -0.000000235 31 6 -0.000000144 0.000000914 0.000000412 32 1 0.000000086 -0.000000728 -0.000001196 33 1 0.000000090 -0.000000735 0.000000755 34 1 0.000000094 -0.000001290 0.000000443 35 1 -0.000000077 0.000001104 -0.000001344 36 1 -0.000000036 0.000000898 -0.000001650 37 1 -0.000000054 0.000000392 -0.000002235 38 1 -0.000000123 0.000000888 0.000000935 39 1 -0.000000053 0.000001683 0.000000217 40 1 0.000000008 -0.000000704 -0.000000524 41 1 -0.000000131 0.000002044 0.000000069 42 1 0.000000113 -0.000001422 0.000001642 43 1 0.000000156 -0.000002094 -0.000000979 44 1 -0.000000038 0.000000758 0.000003070 45 1 0.000000064 -0.000001513 -0.000000965 46 1 -0.000000063 0.000000879 -0.000000007 47 1 0.000000068 -0.000000823 -0.000000520 48 1 -0.000000113 0.000001571 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000000869 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 0.000000075 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= 4.59D-11 DEPred=-6.75D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17805 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.06715971D-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: 0.53892 0.46108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.060881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717628 2.594853 2 9 0 -3.548877 -0.960032 1.777152 3 9 0 -6.994225 -0.946763 -1.385109 4 8 0 -0.814734 0.224315 -1.276521 5 7 0 -2.100882 2.015148 0.698644 6 7 0 1.550639 -1.061469 0.252427 7 7 0 -1.835317 2.723418 -0.423140 8 7 0 -3.641084 3.568948 0.632066 9 7 0 8.615200 1.016052 -1.665420 10 6 0 -1.510277 -0.227873 -0.142819 11 6 0 -0.881170 -1.590440 0.278627 12 6 0 -1.349916 0.812073 0.993749 13 6 0 -2.997594 -0.431979 -0.467434 14 6 0 -0.814179 -2.562929 -0.903299 15 6 0 0.483993 -1.421581 0.894132 16 6 0 -3.942756 -0.784135 0.493870 17 6 0 -3.470358 -0.264293 -1.768849 18 6 0 2.651106 -0.991335 1.079923 19 6 0 -5.287148 -0.962643 0.219564 20 6 0 -4.810689 -0.434009 -2.097295 21 6 0 -3.184533 2.525724 1.303066 22 6 0 2.406351 -1.310069 2.386939 23 6 0 -5.698082 -0.780105 -1.091653 24 6 0 3.944749 -0.575513 0.504437 25 6 0 -2.785560 3.642714 -0.415868 26 6 0 5.143227 -0.716515 1.213998 27 6 0 3.977273 -0.024087 -0.781765 28 6 0 6.345927 -0.307002 0.661206 29 6 0 5.175257 0.386836 -1.344815 30 6 0 6.365632 0.248607 -0.623053 31 6 0 7.609860 0.672986 -1.200391 32 1 0 -1.538175 -2.008881 1.046681 33 1 0 -0.293286 1.071678 1.084110 34 1 0 -1.708854 0.423950 1.946033 35 1 0 -0.148195 -2.172067 -1.673127 36 1 0 -1.807156 -2.710109 -1.334764 37 1 0 -0.434988 -3.531418 -0.568744 38 1 0 -0.996056 1.174831 -1.371544 39 1 0 -2.754137 -0.000378 -2.537224 40 1 0 -5.985244 -1.232209 1.001581 41 1 0 -5.166330 -0.301489 -3.111704 42 1 0 -3.592509 2.113118 2.214425 43 1 0 3.089856 -1.315526 3.222830 44 1 0 -2.856074 4.391345 -1.191439 45 1 0 5.145761 -1.161681 2.202996 46 1 0 3.049076 0.078119 -1.331595 47 1 0 7.270697 -0.420621 1.215353 48 1 0 5.193839 0.815729 -2.340321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742497 4.676589 0.000000 4 O 4.605638 4.266513 6.290415 0.000000 5 N 5.066119 3.480167 6.087671 2.960158 0.000000 6 N 2.560480 5.323546 8.701114 3.096112 4.795653 7 N 5.960119 4.620105 6.403900 2.831142 1.352985 8 N 7.148119 4.672407 5.975299 4.776770 2.188824 9 N 9.352006 12.795350 15.734845 9.471100 11.019138 10 C 3.850981 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124045 6.368028 2.390864 3.829409 12 C 3.657739 2.930786 6.372652 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855216 14 C 3.924678 4.151225 6.406020 2.812120 5.018028 15 C 1.746906 4.154130 7.832249 3.017847 4.304753 16 C 5.227044 1.353844 3.587265 3.733065 3.357144 17 C 6.243279 3.614462 3.609800 2.744716 3.627648 18 C 2.535912 6.239142 9.955439 4.363792 5.636107 19 C 6.532825 2.334025 2.342933 4.863088 4.387373 20 C 7.389341 4.108552 2.353286 4.132156 4.599858 21 C 5.930215 3.536664 5.813621 4.191265 1.341758 22 C 1.716892 5.996591 10.135638 5.113771 5.850004 23 C 7.487787 3.589080 1.339357 4.989000 4.894737 24 C 3.983821 7.610657 11.107176 5.144338 6.580190 25 C 7.092871 5.155314 6.302030 4.038606 2.088036 26 C 4.711249 8.713732 12.414753 6.525729 7.759168 27 C 4.967390 8.004186 11.026745 4.823880 6.579822 28 C 6.084898 9.978924 13.511341 7.437214 8.760272 29 C 6.286413 9.363292 12.242401 5.992585 7.731062 30 C 6.763061 10.272259 13.434858 7.210081 8.749252 31 C 8.194841 11.664044 14.694795 8.436877 9.985301 32 H 2.779295 2.382561 6.067139 3.302696 4.078061 33 H 3.339797 3.899619 7.421168 2.561740 2.075120 34 H 3.325790 2.308595 6.396131 3.350247 2.059509 35 H 4.385396 4.993805 6.960779 2.518772 5.193365 36 H 4.793105 3.972453 5.478832 3.098247 5.152579 37 H 3.834846 4.670285 7.097216 3.840662 5.928395 38 H 5.210829 4.581356 6.362340 0.972311 2.492478 39 H 6.448020 4.490700 4.494592 2.324036 3.867807 40 H 6.939629 2.571278 2.606877 5.834842 5.072017 41 H 8.342151 5.191410 2.595902 4.751921 5.411333 42 H 5.804321 3.104410 5.821613 4.844617 2.128883 43 H 2.454332 6.803613 11.093141 6.153137 6.663983 44 H 8.041795 6.158713 6.757011 4.640954 3.128744 45 H 4.446546 8.707396 12.660961 7.039568 8.054139 46 H 4.890844 7.367160 10.095600 3.866967 5.864811 47 H 6.788565 10.847570 14.509556 8.485256 9.696724 48 H 7.106887 9.825579 12.351831 6.130612 7.992926 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966985 2.255920 0.000000 9 N 7.609352 10.661691 12.728401 0.000000 10 C 3.196922 2.982339 4.422288 10.314599 0.000000 11 C 2.488813 4.473504 5.861854 10.037636 1.558840 12 C 3.531705 2.428256 3.602864 10.315828 1.548867 13 C 4.647675 3.362942 4.198857 11.763883 1.535951 14 C 3.030256 5.405436 6.924497 10.114500 2.552522 15 C 1.295839 4.929039 6.479994 8.866221 2.545058 16 C 5.505688 4.193463 4.365712 12.868778 2.575219 17 C 5.470965 3.662063 4.526287 12.153629 2.547002 18 C 1.378657 6.015528 7.783856 6.865634 4.403985 19 C 6.838580 5.090702 4.838906 14.168403 3.864707 20 C 6.810389 4.650266 4.984081 13.510873 3.841248 21 C 6.032715 2.199831 1.321740 12.260698 3.532140 22 C 2.313046 6.492865 7.965918 7.770602 4.786522 23 C 7.377647 5.257617 5.110452 14.436947 4.329314 24 C 2.455896 6.719562 8.645097 5.390219 5.504281 25 C 6.432619 1.322165 1.354816 11.765971 4.084403 26 C 3.735010 7.950688 9.791218 4.831918 6.807998 27 C 2.834478 6.439224 8.540971 4.834573 5.528380 28 C 4.871458 8.791587 10.712806 3.509025 7.897636 29 C 4.217419 7.446963 9.579236 3.511681 6.820486 30 C 5.066253 8.568561 10.617644 2.595390 7.904911 31 C 6.467857 9.696379 11.761302 1.159592 9.225341 32 H 3.327042 4.964204 5.975476 10.936029 2.141887 33 H 2.939740 2.716230 4.201006 9.323311 2.162234 34 H 3.962205 3.304016 3.918040 10.953504 2.197181 35 H 2.797718 5.326783 7.104466 9.325301 2.824359 36 H 4.063494 5.509543 6.830686 11.073351 2.769543 37 H 3.273788 6.411325 7.882652 10.187643 3.500153 38 H 3.758188 2.000488 4.091750 9.617059 1.934365 39 H 5.238241 3.568284 4.855015 11.447925 2.707789 40 H 7.574953 5.907512 5.355627 15.011346 4.726909 41 H 7.550670 5.241572 5.596648 13.919706 4.710246 42 H 6.354480 3.227528 2.150735 12.856318 3.920781 43 H 3.355149 7.339175 8.710666 7.736967 5.802742 44 H 7.158006 2.101002 2.148895 11.966929 4.924220 45 H 4.091413 8.409877 10.102243 5.634196 7.118826 46 H 2.460305 5.628516 7.797441 5.654458 4.721707 47 H 5.835835 9.771854 11.632878 3.488634 8.887480 48 H 4.849652 7.531527 9.719628 3.493040 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908509 3.081919 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860594 4.490285 17 C 3.557348 3.645105 1.394742 3.617760 4.905882 18 C 3.671236 4.389519 5.883452 4.290837 2.217207 19 C 4.450872 4.387571 2.448597 4.881514 5.828528 20 C 4.735341 4.804605 2.437983 4.682949 6.160973 21 C 4.826776 2.529446 3.452191 6.031668 5.404307 22 C 3.915530 4.533652 6.174229 4.771493 2.436466 23 C 5.073160 5.078433 2.793470 5.202542 6.524790 24 C 4.936655 5.495298 7.011510 5.345928 3.583926 25 C 5.612034 3.472841 4.080532 6.529467 6.168725 26 C 6.158897 6.674278 8.317520 6.586568 4.723123 27 C 5.213670 5.677196 6.993851 5.423883 4.118813 28 C 7.350136 7.783888 9.412270 7.668377 5.971500 29 C 6.574609 6.944608 8.260493 6.690994 5.503745 30 C 7.530688 7.903242 9.389219 7.715761 6.299608 31 C 8.911126 9.225572 10.690007 9.029056 7.717008 32 H 1.093918 2.827725 2.628511 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175104 2.618510 34 H 2.742821 1.089183 2.866755 4.223811 3.053041 35 H 2.164460 4.178690 3.549743 1.090386 2.748401 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222264 2.418972 2.721288 3.771363 3.750359 39 H 3.737021 3.885832 2.128281 3.605525 4.927424 40 H 5.167453 5.066105 3.424095 5.669153 6.472900 41 H 5.614120 5.714874 3.422368 5.378882 7.016230 42 H 4.981468 2.865658 3.744838 6.269349 5.554741 43 H 4.951056 5.404355 7.173267 5.815708 3.496371 44 H 6.468624 4.455867 4.879412 7.253570 7.021094 45 H 6.341208 6.895781 8.601040 6.865381 4.848995 46 H 4.563303 5.029616 6.129371 4.699289 3.712494 47 H 8.288478 8.711120 10.405273 8.628059 6.867638 48 H 7.039480 7.344166 8.494944 7.041069 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790907 0.000000 19 C 1.383654 2.782481 7.984792 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490683 4.159633 6.817197 4.214697 4.792375 22 C 6.646162 7.273234 1.367401 8.000509 8.541750 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890271 7.761991 1.475671 9.244401 9.134918 25 C 4.665160 4.190967 7.298571 5.279302 4.852630 26 C 9.114727 9.126649 2.510811 10.480563 10.494042 27 C 8.058026 7.516598 2.481969 9.365524 8.895332 28 C 10.301100 10.112687 3.780918 11.659903 11.493282 29 C 9.374972 8.680463 3.761655 10.664440 10.047842 30 C 10.420026 9.915777 4.270280 11.745826 11.293782 31 C 11.766761 11.134310 5.706053 13.077628 12.501996 32 H 2.754562 3.834596 4.311216 3.979137 4.803556 33 H 4.136552 4.474146 3.595202 5.461187 5.726724 34 H 2.925502 4.168563 4.665021 4.208030 5.167782 35 H 4.584858 3.832171 4.099939 5.608370 4.993957 36 H 3.407941 2.989429 5.353597 4.192841 3.844904 37 H 4.580518 4.618207 4.323667 5.546484 5.574690 38 H 4.000045 2.889827 4.899363 5.051127 4.203154 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387781 4.640417 7.064521 4.038759 5.153906 43 H 7.562224 8.310136 2.211256 8.906084 9.565533 44 H 5.550382 4.731354 8.028783 6.047002 5.284424 45 H 9.255528 9.529867 2.741097 10.621638 10.869816 46 H 7.277466 6.543046 2.667870 8.542945 7.913563 47 H 11.242518 11.148999 4.656681 12.608920 12.527318 48 H 9.698948 8.749934 4.629152 10.934657 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793862 8.835344 0.000000 24 C 7.815507 2.539696 9.776173 0.000000 25 C 2.088440 7.703358 5.338614 7.996091 0.000000 26 C 8.937093 3.036213 11.083955 1.399896 9.193749 27 C 7.882863 3.763274 9.709794 1.399801 7.701638 28 C 9.963232 4.416396 12.180086 2.421225 10.007218 29 C 9.026196 4.946950 10.938709 2.420743 8.650913 30 C 10.005042 5.212047 12.116561 2.794832 9.762542 31 C 11.234717 6.624043 13.387480 4.230629 10.839720 32 H 4.831032 4.224206 4.836030 5.693069 5.969552 33 H 3.243687 3.828592 6.113499 4.583688 3.882215 34 H 2.647355 4.487330 5.156668 5.919489 4.135011 35 H 6.336112 4.873693 5.751253 4.903362 6.507540 36 H 6.022396 5.793516 4.350094 6.404965 6.493074 37 H 6.910329 4.663010 5.961822 5.391771 7.550943 38 H 3.710510 5.645998 5.099918 5.567277 3.194697 39 H 4.616737 7.252124 3.371122 7.379537 4.215835 40 H 4.696480 8.505536 2.160668 9.964094 6.001001 41 H 5.604538 9.412640 2.142998 9.806290 5.337821 42 H 1.080399 6.909001 4.871789 8.183096 3.147900 43 H 7.603200 1.079780 9.804555 2.944168 8.505574 44 H 3.132249 8.544239 5.901768 8.590510 1.080246 45 H 9.154268 2.749586 11.339720 2.161278 9.635690 46 H 7.196533 4.020902 8.792434 2.144873 6.898396 47 H 10.862803 5.081889 13.177281 3.404603 10.968131 48 H 9.294917 5.885244 11.078801 3.404178 8.681370 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807301 6.140260 8.074903 7.518569 8.387756 33 H 5.724524 4.787469 6.794023 6.022760 6.923369 34 H 6.984808 6.322472 8.189296 7.630337 8.475157 35 H 6.201070 4.735803 7.148510 5.915650 7.027963 36 H 7.666709 6.401573 8.731070 7.638407 8.720952 37 H 6.497563 5.640461 7.608577 6.886933 7.780744 38 H 6.924812 5.149684 7.760968 6.221476 7.457385 39 H 8.772279 6.956586 9.650655 8.027893 9.321816 40 H 11.142438 10.192724 12.370515 11.518839 12.544975 41 H 11.187980 9.439865 12.114740 10.513996 11.810256 42 H 9.236924 8.417031 10.346110 9.618834 10.521039 43 H 2.934374 4.300245 4.263922 5.301916 5.288482 44 H 9.791076 8.146073 10.496837 8.975628 10.125473 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236359 3.322800 0.000000 34 H 9.838721 2.599352 1.779409 0.000000 35 H 8.276788 3.058763 4.259728 4.719457 0.000000 36 H 10.007176 2.497068 4.737580 4.538239 1.776550 37 H 9.099207 2.478858 4.892903 4.857136 1.774753 38 H 8.622235 4.034567 2.556319 3.475373 3.465768 39 H 10.471532 4.284510 4.507678 4.623015 3.500547 40 H 13.903427 4.514607 6.141099 4.682132 6.489109 41 H 12.955066 5.776752 6.575485 6.169368 5.545290 42 H 11.799493 4.751294 3.639655 2.544304 6.733437 43 H 6.629442 5.160915 4.660313 5.261521 5.932035 44 H 11.106847 6.907166 4.771394 5.186528 7.116390 45 H 4.584848 6.835921 5.985234 7.040312 6.638613 46 H 4.601286 5.572669 4.241953 5.787947 3.924605 47 H 2.673355 8.952500 7.710902 9.048731 8.151739 48 H 2.675252 8.047996 6.473081 8.134710 6.157062 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968878 4.807085 0.000000 39 H 3.112125 4.660645 2.414700 0.000000 40 H 5.009902 6.209479 6.026405 4.947787 0.000000 41 H 4.499224 6.267750 4.753825 2.497873 4.296042 42 H 6.248820 7.041077 4.525608 5.267628 4.288051 43 H 6.833539 5.631229 6.633614 8.310241 9.343358 44 H 7.179931 8.307802 3.719955 4.594427 6.798926 45 H 7.953391 6.666555 7.480544 9.285833 11.195876 46 H 5.599751 5.074387 4.191356 5.927646 9.422293 47 H 9.703209 8.499273 8.807765 10.712411 13.282483 48 H 7.902950 7.329384 6.275531 7.992192 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055979 0.000000 43 H 10.455582 7.578027 0.000000 44 H 5.572018 4.163240 9.349237 0.000000 45 H 11.632935 9.331763 2.300103 10.314439 0.000000 46 H 8.414617 7.799111 4.763055 7.313983 4.292613 47 H 13.168799 11.199430 4.723373 11.467308 2.457634 48 H 10.448747 9.981426 6.318041 8.882908 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525593478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103851554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 971. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000171 -0.000001745 -0.000001095 2 9 0.000000086 -0.000001218 -0.000000382 3 9 -0.000000033 0.000000896 -0.000000284 4 8 0.000000014 0.000000804 0.000000248 5 7 0.000000122 -0.000000560 0.000001567 6 7 -0.000000018 -0.000000125 -0.000000740 7 7 -0.000000015 0.000000303 0.000001805 8 7 0.000000206 -0.000000480 0.000002477 9 7 -0.000000165 0.000001077 0.000000432 10 6 -0.000000014 0.000000079 -0.000000070 11 6 -0.000000030 -0.000000199 -0.000001010 12 6 0.000000028 -0.000000732 0.000000604 13 6 0.000000034 0.000000271 0.000000034 14 6 -0.000000025 0.000000591 -0.000001615 15 6 0.000000127 -0.000000614 -0.000000909 16 6 -0.000000143 -0.000000380 -0.000000366 17 6 -0.000000057 0.000001177 -0.000000013 18 6 -0.000000080 -0.000000795 -0.000000693 19 6 0.000000045 -0.000000151 -0.000000438 20 6 -0.000000237 0.000001347 -0.000000027 21 6 -0.000000121 -0.000000772 0.000001840 22 6 0.000000110 -0.000001595 -0.000000795 23 6 0.000000023 0.000000679 -0.000000101 24 6 0.000000119 -0.000000339 -0.000000439 25 6 -0.000000178 0.000000306 0.000002776 26 6 0.000000116 -0.000000812 -0.000000611 27 6 -0.000000105 0.000000536 -0.000000133 28 6 -0.000000039 -0.000000475 -0.000000304 29 6 -0.000000068 0.000000897 0.000000071 30 6 -0.000000097 0.000000371 0.000000019 31 6 0.000000211 0.000000910 0.000000088 32 1 0.000000049 -0.000000745 -0.000001185 33 1 0.000000080 -0.000000719 0.000000797 34 1 0.000000059 -0.000001319 0.000000463 35 1 -0.000000062 0.000001102 -0.000001366 36 1 -0.000000056 0.000000874 -0.000001662 37 1 -0.000000015 0.000000358 -0.000002263 38 1 -0.000000076 0.000000915 0.000000892 39 1 -0.000000059 0.000001678 0.000000149 40 1 0.000000068 -0.000000690 -0.000000534 41 1 -0.000000113 0.000002048 0.000000061 42 1 0.000000077 -0.000001511 0.000001679 43 1 0.000000118 -0.000002149 -0.000000985 44 1 -0.000000036 0.000000740 0.000003121 45 1 0.000000080 -0.000001450 -0.000000923 46 1 -0.000000070 0.000000847 -0.000000029 47 1 0.000000064 -0.000000775 -0.000000502 48 1 -0.000000090 0.000001544 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000044 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= -6.32D-11 DEPred=-4.06D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17805 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.44438366D-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= 2.30446610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 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-0.00000 0.02608 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11734 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00820 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.651631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717643 2.594848 2 9 0 -3.548878 -0.960040 1.777149 3 9 0 -6.994227 -0.946757 -1.385109 4 8 0 -0.814735 0.224313 -1.276522 5 7 0 -2.100877 2.015145 0.698647 6 7 0 1.550637 -1.061471 0.252425 7 7 0 -1.835312 2.723415 -0.423136 8 7 0 -3.641064 3.568960 0.632083 9 7 0 8.615194 1.016062 -1.665420 10 6 0 -1.510278 -0.227876 -0.142821 11 6 0 -0.881171 -1.590445 0.278622 12 6 0 -1.349915 0.812067 0.993750 13 6 0 -2.997595 -0.431979 -0.467435 14 6 0 -0.814182 -2.562931 -0.903307 15 6 0 0.483991 -1.421588 0.894127 16 6 0 -3.942757 -0.784138 0.493868 17 6 0 -3.470360 -0.264288 -1.768849 18 6 0 2.651103 -0.991339 1.079922 19 6 0 -5.287149 -0.962644 0.219562 20 6 0 -4.810691 -0.434003 -2.097295 21 6 0 -3.184520 2.525729 1.303077 22 6 0 2.406348 -1.310081 2.386936 23 6 0 -5.698084 -0.780101 -1.091653 24 6 0 3.944746 -0.575513 0.504437 25 6 0 -2.785547 3.642721 -0.415856 26 6 0 5.143220 -0.716478 1.214013 27 6 0 3.977274 -0.024120 -0.781779 28 6 0 6.345919 -0.306963 0.661221 29 6 0 5.175257 0.386805 -1.344829 30 6 0 6.365628 0.248612 -0.623053 31 6 0 7.609855 0.672994 -1.200391 32 1 0 -1.538178 -2.008888 1.046675 33 1 0 -0.293284 1.071669 1.084112 34 1 0 -1.708855 0.423942 1.946032 35 1 0 -0.148197 -2.172067 -1.673134 36 1 0 -1.807159 -2.710109 -1.334772 37 1 0 -0.434991 -3.531421 -0.568754 38 1 0 -0.996055 1.174830 -1.371543 39 1 0 -2.754139 -0.000372 -2.537224 40 1 0 -5.985245 -1.232211 1.001579 41 1 0 -5.166333 -0.301478 -3.111703 42 1 0 -3.592495 2.113125 2.214437 43 1 0 3.089853 -1.315545 3.222827 44 1 0 -2.856058 4.391354 -1.191425 45 1 0 5.145752 -1.161615 2.203024 46 1 0 3.049080 0.078059 -1.331620 47 1 0 7.270686 -0.420552 1.215379 48 1 0 5.193842 0.815671 -2.340347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742497 4.676589 0.000000 4 O 4.605640 4.266513 6.290415 0.000000 5 N 5.066120 3.480172 6.087673 2.960158 0.000000 6 N 2.560480 5.323544 8.701114 3.096111 4.795647 7 N 5.960121 4.620108 6.403901 2.831141 1.352985 8 N 7.148119 4.672421 5.975321 4.776775 2.188824 9 N 9.352008 12.795347 15.734842 9.471096 11.019127 10 C 3.850982 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124044 6.368028 2.390864 3.829409 12 C 3.657741 2.930787 6.372652 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855217 14 C 3.924677 4.151225 6.406021 2.812120 5.018029 15 C 1.746907 4.154129 7.832250 3.017847 4.304752 16 C 5.227044 1.353844 3.587265 3.733065 3.357147 17 C 6.243280 3.614462 3.609800 2.744715 3.627649 18 C 2.535912 6.239140 9.955439 4.363791 5.636101 19 C 6.532824 2.334025 2.342933 4.863088 4.387377 20 C 7.389342 4.108552 2.353285 4.132156 4.599859 21 C 5.930216 3.536677 5.813636 4.191269 1.341758 22 C 1.716892 5.996590 10.135637 5.113772 5.850002 23 C 7.487787 3.589080 1.339357 4.989000 4.894739 24 C 3.983821 7.610654 11.107175 5.144337 6.580181 25 C 7.092872 5.155322 6.302043 4.038608 2.088036 26 C 4.711249 8.713725 12.414752 6.525724 7.759143 27 C 4.967391 8.004188 11.026745 4.823882 6.579832 28 C 6.084898 9.978918 13.511339 7.437208 8.760248 29 C 6.286415 9.363294 12.242400 5.992585 7.731068 30 C 6.763063 10.272256 13.434856 7.210078 8.749242 31 C 8.194843 11.664041 14.694792 8.436873 9.985291 32 H 2.779295 2.382559 6.067138 3.302696 4.078062 33 H 3.339797 3.899619 7.421168 2.561741 2.075120 34 H 3.325793 2.308595 6.396129 3.350247 2.059509 35 H 4.385396 4.993805 6.960780 2.518771 5.193365 36 H 4.793104 3.972452 5.478834 3.098246 5.152580 37 H 3.834844 4.670284 7.097218 3.840661 5.928395 38 H 5.210830 4.581357 6.362341 0.972311 2.492478 39 H 6.448022 4.490700 4.494592 2.324036 3.867806 40 H 6.939628 2.571278 2.606878 5.834842 5.072021 41 H 8.342151 5.191410 2.595902 4.751921 5.411333 42 H 5.804322 3.104427 5.821631 4.844622 2.128883 43 H 2.454331 6.803611 11.093140 6.153139 6.663983 44 H 8.041796 6.158721 6.757025 4.640956 3.128744 45 H 4.446546 8.707387 12.660962 7.039562 8.054104 46 H 4.890846 7.367166 10.095599 3.866975 5.864840 47 H 6.788565 10.847561 14.509554 8.485249 9.696691 48 H 7.106889 9.825583 12.351828 6.130614 7.992944 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966979 2.255920 0.000000 9 N 7.609352 10.661679 12.728381 0.000000 10 C 3.196921 2.982338 4.422295 10.314595 0.000000 11 C 2.488813 4.473504 5.861860 10.037636 1.558840 12 C 3.531700 2.428256 3.602864 10.315822 1.548867 13 C 4.647674 3.362942 4.198870 11.763880 1.535951 14 C 3.030258 5.405435 6.924505 10.114501 2.552522 15 C 1.295839 4.929037 6.479994 8.866221 2.545058 16 C 5.505687 4.193465 4.365729 12.868775 2.575219 17 C 5.470966 3.662062 4.526302 12.153625 2.547002 18 C 1.378657 6.015522 7.783846 6.865635 4.403983 19 C 6.838579 5.090704 4.838926 14.168401 3.864707 20 C 6.810389 4.650266 4.984099 13.510870 3.841248 21 C 6.032710 2.199830 1.321740 12.260682 3.532145 22 C 2.313046 6.492864 7.965912 7.770604 4.786522 23 C 7.377647 5.257618 5.110473 14.436944 4.329314 24 C 2.455896 6.719553 8.645084 5.390220 5.504279 25 C 6.432613 1.322165 1.354816 11.765952 4.084406 26 C 3.735013 7.950662 9.791183 4.831918 6.807992 27 C 2.834474 6.439234 8.540978 4.834574 5.528382 28 C 4.871460 8.791562 10.712771 3.509026 7.897630 29 C 4.217416 7.446969 9.579239 3.511682 6.820486 30 C 5.066253 8.568550 10.617626 2.595391 7.904907 31 C 6.467856 9.696367 11.761282 1.159592 9.225337 32 H 3.327042 4.964204 5.975484 10.936029 2.141887 33 H 2.939733 2.716232 4.201003 9.323304 2.162234 34 H 3.962202 3.304017 3.918040 10.953501 2.197181 35 H 2.797720 5.326781 7.104473 9.325302 2.824358 36 H 4.063495 5.509542 6.830698 11.073351 2.769543 37 H 3.273791 6.411324 7.882660 10.187645 3.500153 38 H 3.758185 2.000486 4.091754 9.617051 1.934365 39 H 5.238242 3.568281 4.855026 11.447922 2.707788 40 H 7.574952 5.907515 5.355647 15.011343 4.726909 41 H 7.550671 5.241572 5.596666 13.919703 4.710246 42 H 6.354475 3.227528 2.150735 12.856302 3.920788 43 H 3.355150 7.339176 8.710660 7.736972 5.802742 44 H 7.158000 2.101002 2.148894 11.966908 4.924223 45 H 4.091419 8.409841 10.102195 5.634196 7.118819 46 H 2.460296 5.628547 7.797471 5.654458 4.721714 47 H 5.835839 9.771820 11.632830 3.488634 8.887472 48 H 4.849647 7.531547 9.719646 3.493040 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908509 3.081920 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860594 4.490284 17 C 3.557348 3.645104 1.394742 3.617762 4.905883 18 C 3.671236 4.389515 5.883451 4.290839 2.217207 19 C 4.450872 4.387571 2.448597 4.881515 5.828527 20 C 4.735342 4.804604 2.437983 4.682951 6.160974 21 C 4.826781 2.529447 3.452202 6.031674 5.404307 22 C 3.915530 4.533651 6.174229 4.771493 2.436466 23 C 5.073161 5.078433 2.793470 5.202544 6.524790 24 C 4.936655 5.495292 7.011508 5.345930 3.583926 25 C 5.612037 3.472842 4.080540 6.529471 6.168724 26 C 6.158901 6.674261 8.317516 6.586582 4.723126 27 C 5.213666 5.677204 6.993852 5.423871 4.118811 28 C 7.350139 7.783871 9.412266 7.668388 5.971501 29 C 6.574605 6.944614 8.260493 6.690983 5.503743 30 C 7.530687 7.903236 9.389216 7.715762 6.299608 31 C 8.911126 9.225566 10.690004 9.029056 7.717008 32 H 1.093918 2.827725 2.628511 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175103 2.618507 34 H 2.742821 1.089183 2.866754 4.223811 3.053041 35 H 2.164460 4.178689 3.549744 1.090386 2.748401 36 H 2.171207 4.246976 2.712801 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726893 38 H 3.222264 2.418972 2.721288 3.771363 3.750358 39 H 3.737022 3.885831 2.128282 3.605527 4.927425 40 H 5.167452 5.066105 3.424094 5.669153 6.472899 41 H 5.614120 5.714873 3.422369 5.378885 7.016230 42 H 4.981474 2.865658 3.744850 6.269358 5.554742 43 H 4.951056 5.404355 7.173267 5.815707 3.496370 44 H 6.468626 4.455867 4.879420 7.253574 7.021093 45 H 6.341216 6.895756 8.601036 6.865405 4.849001 46 H 4.563295 5.029639 6.129375 4.699263 3.712489 47 H 8.288482 8.711097 10.405267 8.628076 6.867641 48 H 7.039473 7.344179 8.494945 7.041050 6.135948 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623095 6.790907 0.000000 19 C 1.383654 2.782481 7.984791 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490697 4.159644 6.817190 4.214712 4.792387 22 C 6.646162 7.273234 1.367401 8.000508 8.541750 23 C 2.365389 2.384830 8.629559 1.386173 1.385123 24 C 7.890269 7.761990 1.475672 9.244399 9.134918 25 C 4.665170 4.190976 7.298563 5.279314 4.852641 26 C 9.114722 9.126648 2.510811 10.480559 10.494041 27 C 8.058027 7.516598 2.481970 9.365524 8.895331 28 C 10.301095 10.112685 3.780918 11.659899 11.493280 29 C 9.374972 8.680462 3.761656 10.664440 10.047840 30 C 10.420024 9.915774 4.270281 11.745823 11.293780 31 C 11.766758 11.134308 5.706054 13.077626 12.501994 32 H 2.754562 3.834597 4.311216 3.979137 4.803556 33 H 4.136552 4.474146 3.595196 5.461187 5.726724 34 H 2.925501 4.168561 4.665019 4.208029 5.167780 35 H 4.584858 3.832172 4.099941 5.608371 4.993959 36 H 3.407942 2.989431 5.353598 4.192842 3.844907 37 H 4.580519 4.618209 4.323670 5.546485 5.574692 38 H 4.000046 2.889827 4.899361 5.051128 4.203155 39 H 3.348824 1.083062 6.578937 3.865485 2.147319 40 H 2.151812 3.864815 8.640061 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387798 4.640429 7.064513 4.038779 5.153920 43 H 7.562223 8.310137 2.211256 8.906083 9.565533 44 H 5.550391 4.731362 8.028775 6.047014 5.284436 45 H 9.255523 9.529867 2.741099 10.621635 10.869817 46 H 7.277470 6.543048 2.667870 8.542947 7.913563 47 H 11.242512 11.148996 4.656682 12.608915 12.527316 48 H 9.698949 8.749933 4.629152 10.934657 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866295 0.000000 23 C 4.793877 8.835343 0.000000 24 C 7.815496 2.539697 9.776172 0.000000 25 C 2.088440 7.703354 5.338626 7.996079 0.000000 26 C 8.937063 3.036211 11.083953 1.399896 9.193717 27 C 7.882871 3.763277 9.709793 1.399801 7.701647 28 C 9.963202 4.416396 12.180084 2.421225 10.007185 29 C 9.026200 4.946953 10.938707 2.420743 8.650918 30 C 10.005028 5.212049 12.116559 2.794832 9.762526 31 C 11.234702 6.624046 13.387478 4.230630 10.839702 32 H 4.831039 4.224206 4.836030 5.693069 5.969556 33 H 3.243684 3.828589 6.113500 4.583681 3.882214 34 H 2.647355 4.487330 5.156666 5.919486 4.135011 35 H 6.336117 4.873693 5.751255 4.903365 6.507542 36 H 6.022406 5.793516 4.350096 6.404967 6.493080 37 H 6.910335 4.663010 5.961823 5.391774 7.550947 38 H 3.710512 5.645998 5.099919 5.567272 3.194699 39 H 4.616745 7.252125 3.371122 7.379537 4.215841 40 H 4.696496 8.505534 2.160668 9.964092 6.001013 41 H 5.604549 9.412641 2.142998 9.806290 5.337831 42 H 1.080399 6.908995 4.871807 8.183085 3.147900 43 H 7.603196 1.079780 9.804555 2.944170 8.505571 44 H 3.132249 8.544235 5.901781 8.590498 1.080245 45 H 9.154226 2.749581 11.339719 2.161279 9.635646 46 H 7.196561 4.020907 8.792435 2.144872 6.898428 47 H 10.862762 5.081888 13.177278 3.404603 10.968087 48 H 9.294934 5.885248 11.078799 3.404179 8.681389 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807305 6.140257 8.074906 7.518566 8.387756 33 H 5.724501 4.787480 6.794003 6.022768 6.923362 34 H 6.984793 6.322482 8.189282 7.630344 8.475153 35 H 6.201084 4.735789 7.148522 5.915638 7.027964 36 H 7.666722 6.401562 8.731081 7.638397 8.720953 37 H 6.497583 5.640445 7.608594 6.886920 7.780746 38 H 6.924799 5.149690 7.760955 6.221478 7.457379 39 H 8.772278 6.956585 9.650653 8.027891 9.321813 40 H 11.142434 10.192724 12.370510 11.518839 12.544972 41 H 11.187981 9.439863 12.114740 10.513993 11.810254 42 H 9.236894 8.417038 10.346080 9.618837 10.521026 43 H 2.934371 4.300252 4.263922 5.301923 5.288486 44 H 9.791043 8.146081 10.496802 8.975632 10.125455 45 H 1.084571 3.401218 2.132601 3.871141 3.385786 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236352 3.322799 0.000000 34 H 9.838717 2.599352 1.779409 0.000000 35 H 8.276789 3.058763 4.259727 4.719457 0.000000 36 H 10.007177 2.497068 4.737580 4.538239 1.776550 37 H 9.099209 2.478858 4.892901 4.857136 1.774753 38 H 8.622228 4.034567 2.556320 3.475373 3.465766 39 H 10.471529 4.284510 4.507678 4.623013 3.500549 40 H 13.903425 4.514606 6.141099 4.682130 6.489109 41 H 12.955064 5.776752 6.575485 6.169366 5.545292 42 H 11.799478 4.751303 3.639651 2.544304 6.733443 43 H 6.629447 5.160914 4.660312 5.261523 5.932035 44 H 11.106827 6.907169 4.771393 5.186528 7.116392 45 H 4.584847 6.835929 5.985201 7.040289 6.638638 46 H 4.601286 5.572662 4.241983 5.787969 3.924574 47 H 2.673355 8.952505 7.710875 9.048711 8.151757 48 H 2.675252 8.047990 6.473099 8.134724 6.157040 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968878 4.807084 0.000000 39 H 3.112127 4.660647 2.414699 0.000000 40 H 5.009902 6.209479 6.026406 4.947787 0.000000 41 H 4.499226 6.267752 4.753826 2.497873 4.296042 42 H 6.248831 7.041085 4.525611 5.267637 4.288071 43 H 6.833538 5.631227 6.633616 8.310242 9.343355 44 H 7.179938 8.307806 3.719957 4.594434 6.798939 45 H 7.953414 6.666590 7.480528 9.285834 11.195871 46 H 5.599727 5.074353 4.191375 5.927646 9.422295 47 H 9.703226 8.499299 8.807747 10.712409 13.282477 48 H 7.902931 7.329360 6.275540 7.992190 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055993 0.000000 43 H 10.455583 7.578021 0.000000 44 H 5.572030 4.163240 9.349234 0.000000 45 H 11.632938 9.331721 2.300090 10.314393 0.000000 46 H 8.414616 7.799137 4.763064 7.314015 4.292613 47 H 13.168798 11.199390 4.723369 11.467261 2.457632 48 H 10.448744 9.981441 6.318051 8.882928 4.955218 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832947 0.0629148 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522396552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100655056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3552 777. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000014 -0.000001808 -0.000001306 2 9 0.000000030 -0.000001187 -0.000000545 3 9 -0.000000106 0.000000879 -0.000000260 4 8 0.000000031 0.000000856 0.000000238 5 7 -0.000000056 -0.000000425 0.000001601 6 7 0.000000184 -0.000000194 -0.000000636 7 7 0.000000026 0.000000327 0.000002024 8 7 -0.000000164 -0.000000632 0.000002522 9 7 -0.000000019 0.000001096 0.000000331 10 6 -0.000000121 0.000000035 0.000000127 11 6 0.000000025 -0.000000163 -0.000000936 12 6 0.000000004 -0.000000612 0.000000670 13 6 -0.000000072 0.000000309 -0.000000421 14 6 -0.000000027 0.000000545 -0.000001652 15 6 -0.000000106 -0.000000641 -0.000000666 16 6 0.000000110 -0.000000400 -0.000000055 17 6 -0.000000025 0.000001145 0.000000136 18 6 0.000000082 -0.000000841 -0.000000865 19 6 0.000000088 -0.000000189 -0.000000224 20 6 -0.000000043 0.000001376 -0.000000009 21 6 0.000000237 -0.000001092 0.000002010 22 6 0.000000114 -0.000001419 -0.000000890 23 6 -0.000000049 0.000000737 -0.000000448 24 6 0.000000022 -0.000000341 -0.000000513 25 6 0.000000107 0.000000372 0.000002492 26 6 0.000000045 -0.000000801 -0.000000641 27 6 -0.000000007 0.000000553 -0.000000100 28 6 0.000000026 -0.000000460 -0.000000404 29 6 -0.000000070 0.000000877 0.000000190 30 6 -0.000000002 0.000000430 -0.000000158 31 6 -0.000000212 0.000000808 0.000000356 32 1 0.000000098 -0.000000705 -0.000001246 33 1 -0.000000006 -0.000000746 0.000000775 34 1 0.000000101 -0.000001281 0.000000355 35 1 -0.000000065 0.000001096 -0.000001371 36 1 -0.000000035 0.000000878 -0.000001659 37 1 -0.000000028 0.000000373 -0.000002265 38 1 -0.000000074 0.000000891 0.000000886 39 1 -0.000000152 0.000001650 0.000000226 40 1 -0.000000002 -0.000000713 -0.000000489 41 1 -0.000000135 0.000002042 0.000000084 42 1 0.000000080 -0.000001437 0.000001582 43 1 0.000000181 -0.000002113 -0.000000910 44 1 -0.000000067 0.000000802 0.000003064 45 1 0.000000092 -0.000001524 -0.000000921 46 1 -0.000000020 0.000000909 0.000000021 47 1 0.000000072 -0.000000842 -0.000000523 48 1 -0.000000101 0.000001580 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000000865 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 0.000000066 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= 2.09D-11 DEPred=-8.65D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.23948987D-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= 2.30446614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00001 -0.00001 -0.00588 D4 3.12239 0.00000 0.00000 -0.00001 -0.00001 3.12239 D5 -2.82996 -0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 0.00000 0.00000 -0.74461 D7 1.37091 0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03572 -0.00000 0.00000 -0.00002 -0.00002 3.03570 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 -0.00000 0.00000 -0.00001 -0.00001 -1.03267 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.460346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717598 2.594866 2 9 0 -3.548883 -0.960036 1.777151 3 9 0 -6.994217 -0.946771 -1.385123 4 8 0 -0.814729 0.224322 -1.276507 5 7 0 -2.100893 2.015152 0.698649 6 7 0 1.550643 -1.061466 0.252432 7 7 0 -1.835317 2.723427 -0.423129 8 7 0 -3.641120 3.568926 0.632039 9 7 0 8.615207 1.016027 -1.665435 10 6 0 -1.510277 -0.227867 -0.142808 11 6 0 -0.881167 -1.590432 0.278640 12 6 0 -1.349925 0.812080 0.993760 13 6 0 -2.997592 -0.431978 -0.467431 14 6 0 -0.814176 -2.562924 -0.903284 15 6 0 0.483997 -1.421569 0.894142 16 6 0 -3.942757 -0.784139 0.493868 17 6 0 -3.470351 -0.264290 -1.768847 18 6 0 2.651110 -0.991326 1.079926 19 6 0 -5.287147 -0.962650 0.219556 20 6 0 -4.810680 -0.434010 -2.097299 21 6 0 -3.184567 2.525709 1.303048 22 6 0 2.406357 -1.310042 2.386946 23 6 0 -5.698076 -0.780110 -1.091662 24 6 0 3.944755 -0.575513 0.504434 25 6 0 -2.785575 3.642708 -0.415877 26 6 0 5.143238 -0.716557 1.213978 27 6 0 3.977273 -0.024053 -0.781753 28 6 0 6.345939 -0.307050 0.661183 29 6 0 5.175257 0.386865 -1.344805 30 6 0 6.365638 0.248595 -0.623061 31 6 0 7.609867 0.672968 -1.200402 32 1 0 -1.538170 -2.008873 1.046696 33 1 0 -0.293296 1.071689 1.084125 34 1 0 -1.708866 0.423957 1.946042 35 1 0 -0.148192 -2.172063 -1.673112 36 1 0 -1.807153 -2.710106 -1.334748 37 1 0 -0.434984 -3.531412 -0.568726 38 1 0 -0.996052 1.174839 -1.371530 39 1 0 -2.754127 -0.000372 -2.537219 40 1 0 -5.985246 -1.232219 1.001569 41 1 0 -5.166317 -0.301487 -3.111710 42 1 0 -3.592555 2.113097 2.214398 43 1 0 3.089864 -1.315486 3.222836 44 1 0 -2.856084 4.391339 -1.191449 45 1 0 5.145775 -1.161753 2.202962 46 1 0 3.049071 0.078184 -1.331569 47 1 0 7.270714 -0.420701 1.215315 48 1 0 5.193836 0.815785 -2.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605629 4.266513 6.290415 0.000000 5 N 5.066112 3.480171 6.087668 2.960157 0.000000 6 N 2.560480 5.323554 8.701113 3.096109 4.795665 7 N 5.960107 4.620113 6.403908 2.831144 1.352985 8 N 7.148117 4.672397 5.975259 4.776757 2.188824 9 N 9.352004 12.795363 15.734842 9.471101 11.019163 10 C 3.850977 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390864 3.829409 12 C 3.657733 2.930788 6.372651 2.405412 1.448594 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924682 4.151217 6.406015 2.812123 5.018028 15 C 1.746906 4.154135 7.832252 3.017841 4.304756 16 C 5.227050 1.353843 3.587264 3.733066 3.357146 17 C 6.243280 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239152 9.955440 4.363785 5.636118 19 C 6.532832 2.334024 2.342933 4.863088 4.387373 20 C 7.389345 4.108552 2.353286 4.132157 4.599854 21 C 5.930216 3.536654 5.813589 4.191255 1.341758 22 C 1.716892 5.996602 10.135643 5.113761 5.850005 23 C 7.487793 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610668 11.107176 5.144334 6.580207 25 C 7.092863 5.155315 6.302017 4.038599 2.088036 26 C 4.711249 8.713749 12.414755 6.525729 7.759203 27 C 4.967388 8.004191 11.026742 4.823873 6.579821 28 C 6.084896 9.978941 13.511342 7.437215 8.760308 29 C 6.286411 9.363299 12.242398 5.992580 7.731066 30 C 6.763059 10.272271 13.434857 7.210080 8.749274 31 C 8.194839 11.664057 14.694793 8.436877 9.985325 32 H 2.779297 2.382559 6.067145 3.302696 4.078059 33 H 3.339785 3.899621 7.421166 2.561739 2.075120 34 H 3.325790 2.308598 6.396131 3.350247 2.059509 35 H 4.385398 4.993799 6.960771 2.518775 5.193367 36 H 4.793109 3.972440 5.478825 3.098252 5.152576 37 H 3.834853 4.670276 7.097211 3.840664 5.928395 38 H 5.210816 4.581357 6.362342 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324037 3.867802 40 H 6.939640 2.571279 2.606877 5.834842 5.072019 41 H 8.342154 5.191410 2.595903 4.751922 5.411328 42 H 5.804328 3.104391 5.821568 4.844606 2.128884 43 H 2.454333 6.803625 11.093148 6.153125 6.663980 44 H 8.041785 6.158715 6.757001 4.640947 3.128745 45 H 4.446545 8.707415 12.660962 7.039568 8.054184 46 H 4.890842 7.367159 10.095594 3.866954 5.864789 47 H 6.788564 10.847591 14.509558 8.485259 9.696770 48 H 7.106885 9.825583 12.351826 6.130607 7.992920 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609353 10.661706 12.728442 0.000000 10 C 3.196926 2.982343 4.422275 10.314606 0.000000 11 C 2.488813 4.473507 5.861844 10.037637 1.558840 12 C 3.531719 2.428256 3.602862 10.315850 1.548868 13 C 4.647677 3.362949 4.198833 11.763886 1.535951 14 C 3.030252 5.405440 6.924479 10.114496 2.552522 15 C 1.295840 4.929038 6.479995 8.866221 2.545058 16 C 5.505692 4.193472 4.365691 12.868786 2.575219 17 C 5.470963 3.662069 4.526252 12.153625 2.547002 18 C 1.378657 6.015529 7.783872 6.865633 4.403986 19 C 6.838583 5.090711 4.838877 14.168408 3.864707 20 C 6.810387 4.650273 4.984039 13.510868 3.841248 21 C 6.032730 2.199831 1.321740 12.260738 3.532128 22 C 2.313047 6.492856 7.965928 7.770599 4.786521 23 C 7.377647 5.257625 5.110414 14.436946 4.329314 24 C 2.455896 6.719568 8.645123 5.390219 5.504285 25 C 6.432626 1.322165 1.354816 11.765997 4.084398 26 C 3.735006 7.950713 9.791270 4.831918 6.808006 27 C 2.834483 6.439212 8.540972 4.834573 5.528380 28 C 4.871456 8.791613 10.712860 3.509026 7.897645 29 C 4.217423 7.446956 9.579245 3.511681 6.820488 30 C 5.066254 8.568572 10.617678 2.595391 7.904916 31 C 6.467857 9.696392 11.761340 1.159592 9.225347 32 H 3.327041 4.964206 5.975465 10.936030 2.141887 33 H 2.939758 2.716225 4.201012 9.323336 2.162234 34 H 3.962221 3.304016 3.918041 10.953529 2.197182 35 H 2.797711 5.326788 7.104451 9.325296 2.824359 36 H 4.063489 5.509548 6.830660 11.073346 2.769542 37 H 3.273782 6.411329 7.882636 10.187636 3.500153 38 H 3.758186 2.000489 4.091739 9.617062 1.934365 39 H 5.238237 3.568287 4.854981 11.447918 2.707789 40 H 7.574958 5.907522 5.355602 15.011354 4.726909 41 H 7.550667 5.241577 5.596604 13.919697 4.710247 42 H 6.354498 3.227528 2.150735 12.856365 3.920767 43 H 3.355149 7.339161 8.710675 7.736961 5.802738 44 H 7.158010 2.101002 2.148895 11.966950 4.924216 45 H 4.091405 8.409912 10.102309 5.634197 7.118834 46 H 2.460314 5.628482 7.797415 5.654457 4.721702 47 H 5.835832 9.771890 11.632947 3.488634 8.887490 48 H 4.849658 7.531509 9.719621 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393360 3.860586 4.490288 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389531 5.883453 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828531 20 C 4.735344 4.804603 2.437983 4.682947 6.160974 21 C 4.826767 2.529445 3.452169 6.031653 5.404310 22 C 3.915531 4.533654 6.174231 4.771494 2.436466 23 C 5.073162 5.078433 2.793470 5.202537 6.524792 24 C 4.936655 5.495314 7.011512 5.345923 3.583926 25 C 5.612030 3.472840 4.080524 6.529460 6.168724 26 C 6.158893 6.674308 8.317525 6.586551 4.723120 27 C 5.213675 5.677199 6.993850 5.423893 4.118817 28 C 7.350133 7.783917 9.412276 7.668361 5.971497 29 C 6.574614 6.944616 8.260493 6.691002 5.503748 30 C 7.530689 7.903261 9.389222 7.715757 6.299608 31 C 8.911128 9.225593 10.690011 9.029052 7.717009 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742823 1.089183 2.866756 4.223812 3.053049 35 H 2.164460 4.178694 3.549738 1.090386 2.748400 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418970 2.721290 3.771366 3.750353 39 H 3.737023 3.885830 2.128281 3.605528 4.927422 40 H 5.167453 5.066105 3.424095 5.669145 6.472905 41 H 5.614122 5.714872 3.422368 5.378882 7.016230 42 H 4.981457 2.865658 3.744809 6.269330 5.554747 43 H 4.951057 5.404354 7.173268 5.815711 3.496371 44 H 6.468620 4.455866 4.879406 7.253564 7.021091 45 H 6.341198 6.895817 8.601046 6.865352 4.848988 46 H 4.563312 5.029604 6.129366 4.699315 3.712500 47 H 8.288473 8.711156 10.405281 8.628037 6.867635 48 H 7.039488 7.344166 8.494942 7.041087 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790904 0.000000 19 C 1.383653 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423696 0.000000 21 C 3.490662 4.159604 6.817217 4.214671 4.792342 22 C 6.646169 7.273232 1.367401 8.000516 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761988 1.475671 9.244405 9.134915 25 C 4.665156 4.190952 7.298579 5.279296 4.852614 26 C 9.114737 9.126648 2.510810 10.480570 10.494040 27 C 8.058027 7.516593 2.481969 9.365524 8.895327 28 C 10.301110 10.112686 3.780917 11.659911 11.493280 29 C 9.374975 8.680458 3.761655 10.664441 10.047836 30 C 10.420033 9.915773 4.270280 11.745830 11.293778 31 C 11.766768 11.134308 5.706052 13.077633 12.501992 32 H 2.754565 3.834603 4.311216 3.979141 4.803563 33 H 4.136553 4.474145 3.595216 5.461187 5.726722 34 H 2.925504 4.168563 4.665038 4.208031 5.167782 35 H 4.584851 3.832167 4.099934 5.608362 4.993952 36 H 3.407930 2.989429 5.353593 4.192829 3.844902 37 H 4.580511 4.618206 4.323664 5.546477 5.574689 38 H 4.000047 2.889828 4.899357 5.051130 4.203156 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163554 8.897070 3.398392 1.083083 42 H 3.387749 4.640382 7.064547 4.038720 5.153864 43 H 7.562232 8.310134 2.211255 8.906093 9.565534 44 H 5.550380 4.731341 8.028786 6.046999 5.284411 45 H 9.255539 9.529865 2.741095 10.621647 10.869813 46 H 7.277463 6.543039 2.667870 8.542941 7.913556 47 H 11.242531 11.148998 4.656681 12.608929 12.527317 48 H 9.698948 8.749929 4.629152 10.934655 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 4.793830 8.835348 0.000000 24 C 7.815535 2.539695 9.776174 0.000000 25 C 2.088441 7.703356 5.338602 7.996105 0.000000 26 C 8.937144 3.036214 11.083957 1.399895 9.193785 27 C 7.882869 3.763269 9.709791 1.399801 7.701630 28 C 9.963285 4.416396 12.180088 2.421224 10.007256 29 C 9.026208 4.946945 10.938706 2.420743 8.650911 30 C 10.005077 5.212044 12.116560 2.794831 9.762563 31 C 11.234754 6.624040 13.387480 4.230629 10.839744 32 H 4.831022 4.224207 4.836037 5.693069 5.969548 33 H 3.243694 3.828591 6.113498 4.583709 3.882216 34 H 2.647356 4.487338 5.156668 5.919510 4.135012 35 H 6.336100 4.873692 5.751246 4.903356 6.507534 36 H 6.022374 5.793517 4.350087 6.404960 6.493064 37 H 6.910315 4.663014 5.961817 5.391765 7.550936 38 H 3.710501 5.645986 5.099920 5.567274 3.194691 39 H 4.616710 7.252119 3.371122 7.379530 4.215817 40 H 4.696458 8.505546 2.160668 9.964101 6.000997 41 H 5.604503 9.412639 2.142998 9.806284 5.337801 42 H 1.080399 6.909023 4.871745 8.183131 3.147900 43 H 7.603213 1.079780 9.804561 2.944165 8.505569 44 H 3.132250 8.544233 5.901759 8.590520 1.080246 45 H 9.154333 2.749591 11.339722 2.161278 9.635739 46 H 7.196514 4.020896 8.792429 2.144873 6.898363 47 H 10.862869 5.081891 13.177285 3.404603 10.968182 48 H 9.294916 5.885239 11.078796 3.404178 8.681353 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518573 8.387756 33 H 5.724560 4.787474 6.794059 6.022770 6.923393 34 H 6.984842 6.322479 8.189329 7.630347 8.475179 35 H 6.201050 4.735814 7.148493 5.915658 7.027958 36 H 7.666692 6.401583 8.731055 7.638415 8.720948 37 H 6.497538 5.640475 7.608554 6.886944 7.780737 38 H 6.924818 5.149673 7.760975 6.221468 7.457386 39 H 8.772273 6.956577 9.650649 8.027885 9.321808 40 H 11.142449 10.192726 12.370526 11.518842 12.544982 41 H 11.187975 9.439857 12.114734 10.513987 11.810248 42 H 9.236983 8.417043 10.346170 9.618853 10.521082 43 H 2.934378 4.300236 4.263922 5.301906 5.288476 44 H 9.791109 8.146060 10.496871 8.975620 10.125490 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390717 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236384 3.322796 0.000000 34 H 9.838744 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259735 4.719460 0.000000 36 H 10.007172 2.497069 4.737582 4.538236 1.776550 37 H 9.099201 2.478857 4.892906 4.857137 1.774753 38 H 8.622238 4.034567 2.556315 3.475372 3.465771 39 H 10.471525 4.284516 4.507676 4.623014 3.500546 40 H 13.903435 4.514610 6.141100 4.682133 6.489100 41 H 12.955058 5.776760 6.575483 6.169367 5.545286 42 H 11.799537 4.751280 3.639665 2.544306 6.733422 43 H 6.629435 5.160917 4.660307 5.261527 5.932035 44 H 11.106866 6.907162 4.771393 5.186528 7.116384 45 H 4.584848 6.835911 5.985278 7.040354 6.638581 46 H 4.601286 5.572677 4.241939 5.787940 3.924635 47 H 2.673354 8.952495 7.710946 9.048771 8.151715 48 H 2.675252 8.048003 6.473082 8.134713 6.157081 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807087 0.000000 39 H 3.112130 4.660648 2.414701 0.000000 40 H 5.009888 6.209470 6.026408 4.947787 0.000000 41 H 4.499224 6.267750 4.753827 2.497873 4.296041 42 H 6.248790 7.041059 4.525599 5.267597 4.288014 43 H 6.833543 5.631236 6.633598 8.310234 9.343370 44 H 7.179923 8.307797 3.719949 4.594411 6.798925 45 H 7.953363 6.666513 7.480554 9.285826 11.195889 46 H 5.599775 5.074421 4.191332 5.927636 9.422291 47 H 9.703188 8.499241 8.807776 10.712405 13.282496 48 H 7.902967 7.329407 6.275519 7.992184 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055937 0.000000 43 H 10.455581 7.578050 0.000000 44 H 5.572001 4.163240 9.349227 0.000000 45 H 11.632928 9.331837 2.300119 10.314484 0.000000 46 H 8.414609 7.799099 4.763044 7.313944 4.292612 47 H 13.168792 11.199505 4.723377 11.467357 2.457635 48 H 10.448738 9.981431 6.318030 8.882885 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528349259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106606698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2804 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000160 -0.000001551 -0.000000903 2 9 0.000000105 -0.000001227 -0.000000310 3 9 -0.000000057 0.000000894 -0.000000316 4 8 -0.000000156 0.000000827 0.000000309 5 7 -0.000000037 -0.000000388 0.000001217 6 7 -0.000000257 -0.000000210 -0.000000701 7 7 -0.000000108 0.000000126 0.000002075 8 7 0.000000120 -0.000000089 0.000002786 9 7 -0.000000106 0.000001159 0.000000466 10 6 0.000000084 0.000000110 -0.000000147 11 6 0.000000060 -0.000000233 -0.000000982 12 6 0.000000151 -0.000000717 0.000000694 13 6 -0.000000012 0.000000281 0.000000209 14 6 -0.000000042 0.000000659 -0.000001525 15 6 0.000000201 -0.000000636 -0.000001227 16 6 0.000000129 -0.000000273 -0.000000558 17 6 -0.000000080 0.000001173 0.000000010 18 6 0.000000130 -0.000000493 -0.000000523 19 6 -0.000000175 -0.000000183 -0.000000525 20 6 -0.000000068 0.000001376 -0.000000073 21 6 0.000000023 -0.000000913 0.000001699 22 6 0.000000089 -0.000001884 -0.000000979 23 6 -0.000000002 0.000000648 0.000000024 24 6 -0.000000012 -0.000000334 -0.000000465 25 6 -0.000000051 -0.000000003 0.000002578 26 6 -0.000000003 -0.000000842 -0.000000648 27 6 -0.000000045 0.000000467 -0.000000044 28 6 0.000000047 -0.000000378 -0.000000529 29 6 0.000000048 0.000000923 0.000000085 30 6 0.000000004 0.000000433 0.000000131 31 6 -0.000000006 0.000000709 0.000000052 32 1 0.000000006 -0.000000741 -0.000001185 33 1 0.000000058 -0.000000743 0.000000827 34 1 0.000000053 -0.000001358 0.000000448 35 1 -0.000000060 0.000001088 -0.000001380 36 1 -0.000000058 0.000000846 -0.000001674 37 1 0.000000017 0.000000345 -0.000002293 38 1 -0.000000025 0.000000902 0.000000866 39 1 -0.000000099 0.000001677 0.000000126 40 1 0.000000098 -0.000000691 -0.000000518 41 1 -0.000000115 0.000002047 0.000000083 42 1 0.000000042 -0.000001566 0.000001621 43 1 0.000000104 -0.000002206 -0.000000937 44 1 -0.000000076 0.000000779 0.000003158 45 1 0.000000102 -0.000001425 -0.000000894 46 1 -0.000000101 0.000000862 -0.000000034 47 1 0.000000017 -0.000000782 -0.000000501 48 1 -0.000000097 0.000001533 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000000866 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 0.000000056 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= 1.59D-11 DEPred=-4.46D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27471 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.46374857D-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: 0.58737 0.41263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.969050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717612 2.594860 2 9 0 -3.548882 -0.960042 1.777149 3 9 0 -6.994220 -0.946769 -1.385121 4 8 0 -0.814732 0.224320 -1.276511 5 7 0 -2.100890 2.015149 0.698648 6 7 0 1.550641 -1.061466 0.252430 7 7 0 -1.835315 2.723423 -0.423130 8 7 0 -3.641098 3.568943 0.632057 9 7 0 8.615203 1.016035 -1.665432 10 6 0 -1.510278 -0.227870 -0.142812 11 6 0 -0.881168 -1.590436 0.278634 12 6 0 -1.349924 0.812075 0.993757 13 6 0 -2.997594 -0.431979 -0.467433 14 6 0 -0.814177 -2.562925 -0.903292 15 6 0 0.483995 -1.421575 0.894137 16 6 0 -3.942757 -0.784142 0.493867 17 6 0 -3.470354 -0.264288 -1.768848 18 6 0 2.651108 -0.991329 1.079925 19 6 0 -5.287148 -0.962652 0.219556 20 6 0 -4.810684 -0.434007 -2.097299 21 6 0 -3.184551 2.525719 1.303059 22 6 0 2.406354 -1.310055 2.386942 23 6 0 -5.698079 -0.780110 -1.091660 24 6 0 3.944752 -0.575512 0.504435 25 6 0 -2.785562 3.642716 -0.415867 26 6 0 5.143231 -0.716526 1.213991 27 6 0 3.977274 -0.024079 -0.781763 28 6 0 6.345931 -0.307017 0.661197 29 6 0 5.175258 0.386840 -1.344816 30 6 0 6.365635 0.248600 -0.623060 31 6 0 7.609863 0.672974 -1.200400 32 1 0 -1.538172 -2.008878 1.046689 33 1 0 -0.293294 1.071682 1.084124 34 1 0 -1.708866 0.423951 1.946038 35 1 0 -0.148195 -2.172063 -1.673120 36 1 0 -1.807154 -2.710107 -1.334755 37 1 0 -0.434984 -3.531414 -0.568736 38 1 0 -0.996053 1.174837 -1.371533 39 1 0 -2.754132 -0.000369 -2.537220 40 1 0 -5.985245 -1.232223 1.001571 41 1 0 -5.166322 -0.301483 -3.111708 42 1 0 -3.592535 2.113109 2.214412 43 1 0 3.089860 -1.315508 3.222833 44 1 0 -2.856070 4.391348 -1.191437 45 1 0 5.145766 -1.161698 2.202986 46 1 0 3.049075 0.078135 -1.331589 47 1 0 7.270704 -0.420644 1.215339 48 1 0 5.193839 0.815738 -2.340320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066115 3.480174 6.087671 2.960157 0.000000 6 N 2.560480 5.323550 8.701114 3.096110 4.795659 7 N 5.960111 4.620115 6.403908 2.831143 1.352985 8 N 7.148118 4.672414 5.975290 4.776765 2.188824 9 N 9.352005 12.795359 15.734842 9.471100 11.019154 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124042 6.368029 2.390864 3.829409 12 C 3.657735 2.930789 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924680 4.151218 6.406017 2.812122 5.018028 15 C 1.746906 4.154133 7.832251 3.017843 4.304755 16 C 5.227048 1.353844 3.587265 3.733066 3.357148 17 C 6.243281 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239149 9.955440 4.363787 5.636113 19 C 6.532830 2.334025 2.342933 4.863088 4.387376 20 C 7.389344 4.108552 2.353286 4.132157 4.599855 21 C 5.930217 3.536669 5.813610 4.191260 1.341758 22 C 1.716892 5.996598 10.135642 5.113765 5.850006 23 C 7.487791 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610664 11.107176 5.144335 6.580199 25 C 7.092865 5.155324 6.302033 4.038603 2.088036 26 C 4.711249 8.713741 12.414754 6.525727 7.759183 27 C 4.967389 8.004191 11.026743 4.823877 6.579828 28 C 6.084897 9.978934 13.511341 7.437213 8.760288 29 C 6.286413 9.363299 12.242399 5.992583 7.731071 30 C 6.763061 10.272267 13.434857 7.210080 8.749266 31 C 8.194840 11.664053 14.694793 8.436876 9.985316 32 H 2.779296 2.382558 6.067143 3.302696 4.078061 33 H 3.339787 3.899620 7.421167 2.561741 2.075120 34 H 3.325792 2.308597 6.396129 3.350247 2.059509 35 H 4.385398 4.993799 6.960772 2.518773 5.193366 36 H 4.793107 3.972442 5.478827 3.098251 5.152578 37 H 3.834850 4.670277 7.097214 3.840663 5.928395 38 H 5.210820 4.581359 6.362343 0.972311 2.492477 39 H 6.448020 4.490700 4.494592 2.324036 3.867801 40 H 6.939636 2.571278 2.606877 5.834842 5.072022 41 H 8.342153 5.191410 2.595902 4.751921 5.411328 42 H 5.804328 3.104410 5.821594 4.844612 2.128883 43 H 2.454332 6.803621 11.093146 6.153130 6.663983 44 H 8.041788 6.158724 6.757019 4.640951 3.128744 45 H 4.446546 8.707405 12.660963 7.039566 8.054155 46 H 4.890843 7.367164 10.095596 3.866963 5.864812 47 H 6.788565 10.847581 14.509557 8.485255 9.696743 48 H 7.106886 9.825585 12.351827 6.130611 7.992933 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609352 10.661699 12.728421 0.000000 10 C 3.196924 2.982341 4.422285 10.314603 0.000000 11 C 2.488813 4.473506 5.861852 10.037637 1.558840 12 C 3.531713 2.428256 3.602863 10.315844 1.548867 13 C 4.647676 3.362948 4.198851 11.763885 1.535951 14 C 3.030254 5.405438 6.924492 10.114496 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505690 4.193472 4.365712 12.868783 2.575219 17 C 5.470964 3.662067 4.526274 12.153626 2.547002 18 C 1.378657 6.015526 7.783863 6.865634 4.403986 19 C 6.838581 5.090712 4.838904 14.168406 3.864707 20 C 6.810388 4.650272 4.984067 13.510868 3.841248 21 C 6.032724 2.199831 1.321740 12.260721 3.532136 22 C 2.313047 6.492859 7.965922 7.770601 4.786522 23 C 7.377647 5.257625 5.110444 14.436945 4.329314 24 C 2.455896 6.719563 8.645109 5.390219 5.504283 25 C 6.432621 1.322165 1.354816 11.765981 4.084402 26 C 3.735009 7.950694 9.791237 4.831918 6.808002 27 C 2.834479 6.439222 8.540976 4.834573 5.528382 28 C 4.871457 8.791594 10.712827 3.509026 7.897640 29 C 4.217420 7.446963 9.579245 3.511681 6.820489 30 C 5.066254 8.568565 10.617660 2.595391 7.904914 31 C 6.467857 9.696385 11.761320 1.159592 9.225345 32 H 3.327041 4.964206 5.975475 10.936029 2.141887 33 H 2.939750 2.716228 4.201008 9.323330 2.162234 34 H 3.962217 3.304016 3.918040 10.953524 2.197181 35 H 2.797715 5.326785 7.104460 9.325297 2.824358 36 H 4.063492 5.509547 6.830678 11.073347 2.769543 37 H 3.273784 6.411327 7.882648 10.187636 3.500153 38 H 3.758185 2.000487 4.091745 9.617059 1.934365 39 H 5.238239 3.568283 4.854999 11.447920 2.707789 40 H 7.574955 5.907523 5.355629 15.011351 4.726909 41 H 7.550668 5.241576 5.596631 13.919698 4.710246 42 H 6.354492 3.227528 2.150735 12.856346 3.920776 43 H 3.355149 7.339167 8.710670 7.736966 5.802741 44 H 7.158005 2.101002 2.148895 11.966934 4.924220 45 H 4.091411 8.409884 10.102265 5.634196 7.118829 46 H 2.460307 5.628509 7.797439 5.654458 4.721708 47 H 5.835834 9.771864 11.632903 3.488634 8.887484 48 H 4.849654 7.531526 9.719633 3.493039 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490286 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671235 4.389527 5.883453 4.290835 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828529 20 C 4.735343 4.804603 2.437983 4.682949 6.160974 21 C 4.826774 2.529446 3.452184 6.031663 5.404310 22 C 3.915530 4.533655 6.174231 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202539 6.524792 24 C 4.936655 5.495309 7.011511 5.345925 3.583926 25 C 5.612034 3.472841 4.080534 6.529466 6.168724 26 C 6.158896 6.674293 8.317523 6.586562 4.723122 27 C 5.213672 5.677205 6.993851 5.423884 4.118814 28 C 7.350135 7.783903 9.412273 7.668371 5.971499 29 C 6.574610 6.944619 8.260494 6.690993 5.503746 30 C 7.530688 7.903256 9.389220 7.715758 6.299608 31 C 8.911127 9.225587 10.690009 9.029052 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175106 2.618511 34 H 2.742823 1.089183 2.866754 4.223811 3.053048 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771365 3.750354 39 H 3.737023 3.885829 2.128281 3.605529 4.927424 40 H 5.167452 5.066105 3.424095 5.669146 6.472902 41 H 5.614122 5.714871 3.422368 5.378884 7.016230 42 H 4.981465 2.865658 3.744826 6.269342 5.554747 43 H 4.951056 5.404357 7.173268 5.815709 3.496371 44 H 6.468624 4.455866 4.879416 7.253570 7.021092 45 H 6.341205 6.895796 8.601043 6.865372 4.848993 46 H 4.563306 5.029621 6.129370 4.699293 3.712495 47 H 8.288476 8.711137 10.405276 8.628051 6.867637 48 H 7.039482 7.344176 8.494944 7.041071 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490680 4.159620 6.817208 4.214691 4.792361 22 C 6.646167 7.273233 1.367401 8.000514 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761989 1.475671 9.244404 9.134916 25 C 4.665167 4.190964 7.298572 5.279309 4.852628 26 C 9.114732 9.126648 2.510811 10.480567 10.494040 27 C 8.058028 7.516595 2.481969 9.365525 8.895328 28 C 10.301105 10.112686 3.780918 11.659907 11.493280 29 C 9.374975 8.680460 3.761655 10.664442 10.047838 30 C 10.420031 9.915774 4.270280 11.745828 11.293779 31 C 11.766765 11.134308 5.706053 13.077631 12.501993 32 H 2.754563 3.834602 4.311216 3.979140 4.803562 33 H 4.136552 4.474145 3.595211 5.461187 5.726723 34 H 2.925502 4.168560 4.665035 4.208029 5.167779 35 H 4.584851 3.832168 4.099937 5.608363 4.993953 36 H 3.407932 2.989431 5.353595 4.192831 3.844905 37 H 4.580513 4.618208 4.323665 5.546479 5.574691 38 H 4.000048 2.889829 4.899357 5.051131 4.203157 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387771 4.640400 7.064537 4.038746 5.153886 43 H 7.562230 8.310136 2.211255 8.906090 9.565534 44 H 5.550391 4.731353 8.028780 6.047013 5.284426 45 H 9.255533 9.529866 2.741097 10.621643 10.869815 46 H 7.277467 6.543042 2.667870 8.542944 7.913558 47 H 11.242524 11.148997 4.656681 12.608925 12.527317 48 H 9.698950 8.749930 4.629152 10.934657 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793851 8.835347 0.000000 24 C 7.815522 2.539696 9.776173 0.000000 25 C 2.088440 7.703355 5.338617 7.996095 0.000000 26 C 8.937116 3.036213 11.083956 1.399896 9.193758 27 C 7.882873 3.763272 9.709792 1.399801 7.701637 28 C 9.963256 4.416396 12.180087 2.421225 10.007229 29 C 9.026209 4.946948 10.938707 2.420743 8.650915 30 C 10.005062 5.212046 12.116560 2.794831 9.762549 31 C 11.234738 6.624043 13.387479 4.230629 10.839729 32 H 4.831030 4.224207 4.836035 5.693069 5.969553 33 H 3.243689 3.828591 6.113499 4.583702 3.882214 34 H 2.647356 4.487339 5.156665 5.919505 4.135012 35 H 6.336107 4.873693 5.751247 4.903359 6.507537 36 H 6.022388 5.793516 4.350089 6.404962 6.493073 37 H 6.910325 4.663011 5.961819 5.391766 7.550942 38 H 3.710506 5.645990 5.099921 5.567273 3.194694 39 H 4.616723 7.252122 3.371122 7.379533 4.215827 40 H 4.696478 8.505542 2.160668 9.964098 6.001010 41 H 5.604521 9.412640 2.142998 9.806286 5.337816 42 H 1.080399 6.909016 4.871770 8.183117 3.147900 43 H 7.603209 1.079780 9.804559 2.944167 8.505570 44 H 3.132249 8.544233 5.901775 8.590510 1.080246 45 H 9.154293 2.749587 11.339722 2.161278 9.635702 46 H 7.196536 4.020900 8.792431 2.144873 6.898389 47 H 10.862831 5.081890 13.177283 3.404603 10.968145 48 H 9.294927 5.885243 11.078798 3.404178 8.681369 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807299 6.140261 8.074901 7.518571 8.387756 33 H 5.724540 4.787481 6.794041 6.022775 6.923387 34 H 6.984828 6.322485 8.189316 7.630351 8.475175 35 H 6.201064 4.735804 7.148504 5.915650 7.027960 36 H 7.666703 6.401574 8.731064 7.638407 8.720949 37 H 6.497553 5.640460 7.608567 6.886931 7.780738 38 H 6.924810 5.149680 7.760967 6.221473 7.457384 39 H 8.772275 6.956580 9.650651 8.027888 9.321811 40 H 11.142444 10.192726 12.370521 11.518842 12.544979 41 H 11.187977 9.439859 12.114736 10.513989 11.810250 42 H 9.236953 8.417045 10.346140 9.618852 10.521065 43 H 2.934375 4.300242 4.263922 5.301913 5.288480 44 H 9.791082 8.146068 10.496843 8.975625 10.125476 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236378 3.322796 0.000000 34 H 9.838740 2.599351 1.779409 0.000000 35 H 8.276784 3.058763 4.259733 4.719459 0.000000 36 H 10.007173 2.497068 4.737581 4.538236 1.776550 37 H 9.099200 2.478858 4.892904 4.857137 1.774753 38 H 8.622235 4.034567 2.556318 3.475373 3.465769 39 H 10.471527 4.284515 4.507677 4.623012 3.500547 40 H 13.903432 4.514608 6.141099 4.682131 6.489101 41 H 12.955060 5.776758 6.575484 6.169364 5.545287 42 H 11.799520 4.751291 3.639659 2.544305 6.733431 43 H 6.629440 5.160916 4.660310 5.261530 5.932036 44 H 11.106851 6.907167 4.771392 5.186528 7.116388 45 H 4.584848 6.835918 5.985250 7.040333 6.638604 46 H 4.601286 5.572672 4.241961 5.787956 3.924610 47 H 2.673355 8.952498 7.710922 9.048753 8.151731 48 H 2.675252 8.047998 6.473095 8.134722 6.157064 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112133 4.660649 2.414701 0.000000 40 H 5.009891 6.209472 6.026409 4.947787 0.000000 41 H 4.499227 6.267752 4.753828 2.497873 4.296042 42 H 6.248807 7.041071 4.525603 5.267611 4.288040 43 H 6.833540 5.631231 6.633604 8.310238 9.343366 44 H 7.179933 8.307802 3.719952 4.594421 6.798939 45 H 7.953383 6.666541 7.480543 9.285830 11.195883 46 H 5.599756 5.074392 4.191349 5.927640 9.422293 47 H 9.703202 8.499261 8.807765 10.712407 13.282490 48 H 7.902952 7.329385 6.275529 7.992186 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055957 0.000000 43 H 10.455583 7.578043 0.000000 44 H 5.572017 4.163240 9.349229 0.000000 45 H 11.632932 9.331796 2.300108 10.314447 0.000000 46 H 8.414611 7.799117 4.763052 7.313972 4.292613 47 H 13.168794 11.199465 4.723374 11.467318 2.457634 48 H 10.448740 9.981440 6.318038 8.882903 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523644158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101902153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3016 2438. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1529 434. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000082 -0.000001732 -0.000001120 2 9 0.000000064 -0.000001203 -0.000000448 3 9 -0.000000049 0.000000886 -0.000000275 4 8 -0.000000035 0.000000836 0.000000262 5 7 0.000000052 -0.000000586 0.000001512 6 7 0.000000101 -0.000000238 -0.000000701 7 7 0.000000121 0.000000345 0.000001986 8 7 -0.000000005 -0.000000574 0.000002495 9 7 0.000000053 0.000001149 0.000000332 10 6 -0.000000017 0.000000064 -0.000000008 11 6 0.000000016 -0.000000188 -0.000000959 12 6 0.000000085 -0.000000694 0.000000693 13 6 -0.000000039 0.000000314 -0.000000144 14 6 -0.000000033 0.000000582 -0.000001609 15 6 -0.000000023 -0.000000602 -0.000000852 16 6 0.000000030 -0.000000355 -0.000000252 17 6 -0.000000065 0.000001149 0.000000056 18 6 0.000000074 -0.000000744 -0.000000701 19 6 0.000000040 -0.000000181 -0.000000330 20 6 -0.000000060 0.000001370 -0.000000020 21 6 0.000000008 -0.000000763 0.000001854 22 6 0.000000090 -0.000001552 -0.000000956 23 6 -0.000000063 0.000000703 -0.000000265 24 6 -0.000000039 -0.000000342 -0.000000521 25 6 -0.000000163 0.000000295 0.000002674 26 6 0.000000085 -0.000000840 -0.000000633 27 6 0.000000032 0.000000576 -0.000000129 28 6 0.000000087 -0.000000397 -0.000000631 29 6 0.000000079 0.000000915 0.000000255 30 6 0.000000130 0.000000476 -0.000000110 31 6 -0.000000510 0.000000651 0.000000423 32 1 0.000000051 -0.000000710 -0.000001218 33 1 0.000000041 -0.000000739 0.000000787 34 1 0.000000077 -0.000001313 0.000000404 35 1 -0.000000055 0.000001101 -0.000001380 36 1 -0.000000043 0.000000864 -0.000001667 37 1 -0.000000009 0.000000362 -0.000002270 38 1 -0.000000067 0.000000900 0.000000887 39 1 -0.000000116 0.000001665 0.000000177 40 1 0.000000040 -0.000000700 -0.000000511 41 1 -0.000000130 0.000002044 0.000000077 42 1 0.000000077 -0.000001525 0.000001596 43 1 0.000000138 -0.000002136 -0.000000916 44 1 -0.000000050 0.000000748 0.000003112 45 1 0.000000096 -0.000001539 -0.000000918 46 1 -0.000000064 0.000000942 0.000000034 47 1 0.000000013 -0.000000879 -0.000000538 48 1 -0.000000128 0.000001597 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000098 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= -2.09D-11 DEPred=-1.97D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.06515164D-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: 0.30984 0.69016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 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3.14060 D97 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 -0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.765455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717600 2.594866 2 9 0 -3.548884 -0.960041 1.777150 3 9 0 -6.994218 -0.946775 -1.385124 4 8 0 -0.814731 0.224321 -1.276508 5 7 0 -2.100894 2.015151 0.698647 6 7 0 1.550642 -1.061464 0.252432 7 7 0 -1.835317 2.723426 -0.423131 8 7 0 -3.641109 3.568938 0.632045 9 7 0 8.615206 1.016027 -1.665435 10 6 0 -1.510278 -0.227868 -0.142809 11 6 0 -0.881167 -1.590433 0.278640 12 6 0 -1.349927 0.812079 0.993759 13 6 0 -2.997593 -0.431980 -0.467432 14 6 0 -0.814176 -2.562925 -0.903285 15 6 0 0.483996 -1.421569 0.894142 16 6 0 -3.942758 -0.784143 0.493867 17 6 0 -3.470352 -0.264291 -1.768848 18 6 0 2.651110 -0.991325 1.079926 19 6 0 -5.287147 -0.962655 0.219555 20 6 0 -4.810681 -0.434011 -2.097300 21 6 0 -3.184561 2.525716 1.303051 22 6 0 2.406356 -1.310046 2.386945 23 6 0 -5.698077 -0.780114 -1.091663 24 6 0 3.944754 -0.575511 0.504435 25 6 0 -2.785568 3.642714 -0.415874 26 6 0 5.143237 -0.716551 1.213980 27 6 0 3.977272 -0.024055 -0.781754 28 6 0 6.345937 -0.307045 0.661184 29 6 0 5.175256 0.386862 -1.344807 30 6 0 6.365638 0.248596 -0.623061 31 6 0 7.609866 0.672968 -1.200403 32 1 0 -1.538171 -2.008874 1.046695 33 1 0 -0.293298 1.071687 1.084127 34 1 0 -1.708871 0.423956 1.946040 35 1 0 -0.148194 -2.172062 -1.673114 36 1 0 -1.807153 -2.710108 -1.334747 37 1 0 -0.434981 -3.531412 -0.568727 38 1 0 -0.996052 1.174838 -1.371531 39 1 0 -2.754129 -0.000371 -2.537219 40 1 0 -5.985246 -1.232226 1.001568 41 1 0 -5.166318 -0.301488 -3.111710 42 1 0 -3.592550 2.113106 2.214402 43 1 0 3.089863 -1.315493 3.222835 44 1 0 -2.856074 4.391346 -1.191445 45 1 0 5.145773 -1.161744 2.202966 46 1 0 3.049070 0.078179 -1.331571 47 1 0 7.270712 -0.420693 1.215318 48 1 0 5.193835 0.815779 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605630 4.266513 6.290415 0.000000 5 N 5.066114 3.480174 6.087670 2.960156 0.000000 6 N 2.560480 5.323553 8.701113 3.096109 4.795663 7 N 5.960108 4.620117 6.403910 2.831143 1.352985 8 N 7.148118 4.672411 5.975281 4.776762 2.188824 9 N 9.352004 12.795363 15.734843 9.471102 11.019162 10 C 3.850978 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657734 2.930789 6.372651 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855216 14 C 3.924681 4.151216 6.406015 2.812123 5.018028 15 C 1.746906 4.154135 7.832252 3.017841 4.304756 16 C 5.227050 1.353844 3.587265 3.733066 3.357148 17 C 6.243281 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239152 9.955441 4.363786 5.636117 19 C 6.532832 2.334024 2.342933 4.863088 4.387376 20 C 7.389345 4.108552 2.353286 4.132157 4.599854 21 C 5.930218 3.536666 5.813602 4.191258 1.341758 22 C 1.716892 5.996602 10.135643 5.113763 5.850008 23 C 7.487793 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610668 11.107176 5.144335 6.580206 25 C 7.092864 5.155324 6.302031 4.038601 2.088036 26 C 4.711249 8.713748 12.414755 6.525729 7.759201 27 C 4.967388 8.004191 11.026743 4.823874 6.579822 28 C 6.084897 9.978941 13.511342 7.437215 8.760306 29 C 6.286411 9.363300 12.242398 5.992581 7.731067 30 C 6.763060 10.272271 13.434857 7.210081 8.749274 31 C 8.194839 11.664057 14.694793 8.436877 9.985324 32 H 2.779296 2.382558 6.067145 3.302696 4.078061 33 H 3.339785 3.899621 7.421167 2.561741 2.075120 34 H 3.325793 2.308597 6.396128 3.350247 2.059509 35 H 4.385399 4.993797 6.960769 2.518774 5.193366 36 H 4.793108 3.972438 5.478825 3.098253 5.152577 37 H 3.834852 4.670276 7.097213 3.840663 5.928395 38 H 5.210817 4.581359 6.362344 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867800 40 H 6.939639 2.571278 2.606877 5.834842 5.072022 41 H 8.342154 5.191410 2.595902 4.751921 5.411327 42 H 5.804330 3.104404 5.821581 4.844609 2.128884 43 H 2.454333 6.803625 11.093148 6.153127 6.663984 44 H 8.041785 6.158724 6.757017 4.640950 3.128744 45 H 4.446546 8.707414 12.660963 7.039568 8.054181 46 H 4.890842 7.367160 10.095595 3.866956 5.864792 47 H 6.788565 10.847590 14.509558 8.485259 9.696767 48 H 7.106885 9.825584 12.351826 6.130607 7.992921 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609353 10.661705 12.728434 0.000000 10 C 3.196925 2.982342 4.422282 10.314606 0.000000 11 C 2.488813 4.473506 5.861850 10.037637 1.558840 12 C 3.531718 2.428256 3.602863 10.315851 1.548867 13 C 4.647677 3.362950 4.198845 11.763887 1.535951 14 C 3.030252 5.405439 6.924487 10.114495 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505692 4.193475 4.365707 12.868786 2.575219 17 C 5.470964 3.662068 4.526266 12.153626 2.547002 18 C 1.378657 6.015528 7.783869 6.865633 4.403987 19 C 6.838582 5.090714 4.838897 14.168408 3.864707 20 C 6.810387 4.650273 4.984057 13.510868 3.841248 21 C 6.032729 2.199831 1.321740 12.260733 3.532133 22 C 2.313047 6.492858 7.965927 7.770599 4.786522 23 C 7.377647 5.257627 5.110435 14.436946 4.329314 24 C 2.455896 6.719567 8.645117 5.390219 5.504285 25 C 6.432623 1.322165 1.354816 11.765991 4.084401 26 C 3.735006 7.950709 9.791261 4.831918 6.808006 27 C 2.834482 6.439212 8.540969 4.834573 5.528381 28 C 4.871456 8.791610 10.712851 3.509025 7.897645 29 C 4.217422 7.446956 9.579241 3.511681 6.820489 30 C 5.066254 8.568571 10.617671 2.595390 7.904917 31 C 6.467857 9.696391 11.761332 1.159592 9.225347 32 H 3.327041 4.964207 5.975473 10.936029 2.141888 33 H 2.939756 2.716227 4.201009 9.323338 2.162234 34 H 3.962222 3.304016 3.918041 10.953532 2.197181 35 H 2.797714 5.326786 7.104456 9.325296 2.824358 36 H 4.063490 5.509549 6.830673 11.073346 2.769543 37 H 3.273781 6.411328 7.882644 10.187632 3.500153 38 H 3.758185 2.000488 4.091743 9.617062 1.934365 39 H 5.238237 3.568285 4.854991 11.447919 2.707789 40 H 7.574957 5.907525 5.355623 15.011353 4.726909 41 H 7.550667 5.241577 5.596621 13.919697 4.710246 42 H 6.354498 3.227528 2.150735 12.856361 3.920773 43 H 3.355149 7.339165 8.710675 7.736962 5.802740 44 H 7.158007 2.101002 2.148895 11.966943 4.924220 45 H 4.091406 8.409908 10.102299 5.634197 7.118835 46 H 2.460313 5.628484 7.797415 5.654457 4.721703 47 H 5.835832 9.771886 11.632936 3.488634 8.887490 48 H 4.849657 7.531510 9.719618 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490288 17 C 3.557350 3.645102 1.394742 3.617760 4.905882 18 C 3.671235 4.389531 5.883454 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881506 5.828531 20 C 4.735344 4.804603 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452178 6.031659 5.404311 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495315 7.011512 5.345923 3.583926 25 C 5.612033 3.472841 4.080532 6.529464 6.168724 26 C 6.158893 6.674307 8.317526 6.586552 4.723120 27 C 5.213674 5.677201 6.993850 5.423892 4.118816 28 C 7.350133 7.783917 9.412276 7.668362 5.971498 29 C 6.574613 6.944618 8.260494 6.691000 5.503747 30 C 7.530688 7.903262 9.389222 7.715756 6.299608 31 C 8.911127 9.225594 10.690011 9.029051 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053050 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771366 3.750353 39 H 3.737024 3.885829 2.128281 3.605529 4.927423 40 H 5.167452 5.066105 3.424095 5.669143 6.472904 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981462 2.865658 3.744818 6.269337 5.554749 43 H 4.951057 5.404358 7.173269 5.815709 3.496371 44 H 6.468623 4.455866 4.879415 7.253569 7.021091 45 H 6.341200 6.895816 8.601046 6.865355 4.848989 46 H 4.563311 5.029607 6.129367 4.699311 3.712499 47 H 8.288473 8.711155 10.405280 8.628038 6.867635 48 H 7.039486 7.344168 8.494942 7.041083 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490674 4.159613 6.817215 4.214684 4.792352 22 C 6.646169 7.273233 1.367401 8.000516 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761989 1.475671 9.244405 9.134916 25 C 4.665166 4.190961 7.298576 5.279308 4.852625 26 C 9.114736 9.126648 2.510810 10.480570 10.494040 27 C 8.058028 7.516593 2.481969 9.365525 8.895327 28 C 10.301110 10.112686 3.780917 11.659911 11.493280 29 C 9.374975 8.680459 3.761655 10.664442 10.047837 30 C 10.420033 9.915774 4.270280 11.745830 11.293778 31 C 11.766768 11.134308 5.706052 13.077633 12.501992 32 H 2.754564 3.834603 4.311216 3.979141 4.803564 33 H 4.136552 4.474145 3.595216 5.461187 5.726723 34 H 2.925502 4.168560 4.665040 4.208029 5.167778 35 H 4.584849 3.832166 4.099936 5.608360 4.993950 36 H 3.407929 2.989431 5.353594 4.192828 3.844904 37 H 4.580512 4.618208 4.323662 5.546478 5.574690 38 H 4.000048 2.889829 4.899357 5.051131 4.203157 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387762 4.640391 7.064546 4.038735 5.153874 43 H 7.562232 8.310136 2.211255 8.906093 9.565535 44 H 5.550391 4.731351 8.028783 6.047012 5.284423 45 H 9.255539 9.529866 2.741096 10.621647 10.869814 46 H 7.277464 6.543040 2.667871 8.542942 7.913556 47 H 11.242530 11.148998 4.656681 12.608929 12.527317 48 H 9.698948 8.749929 4.629152 10.934656 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793843 8.835348 0.000000 24 C 7.815531 2.539695 9.776174 0.000000 25 C 2.088440 7.703357 5.338615 7.996100 0.000000 26 C 8.937139 3.036214 11.083957 1.399895 9.193778 27 C 7.882868 3.763270 9.709791 1.399801 7.701628 28 C 9.963279 4.416397 12.180088 2.421224 10.007249 29 C 9.026206 4.946946 10.938706 2.420743 8.650908 30 C 10.005073 5.212045 12.116561 2.794831 9.762557 31 C 11.234750 6.624041 13.387480 4.230629 10.839738 32 H 4.831028 4.224207 4.836036 5.693069 5.969553 33 H 3.243691 3.828593 6.113499 4.583709 3.882214 34 H 2.647356 4.487343 5.156665 5.919512 4.135012 35 H 6.336104 4.873693 5.751244 4.903358 6.507535 36 H 6.022382 5.793516 4.350087 6.404961 6.493071 37 H 6.910322 4.663010 5.961818 5.391762 7.550940 38 H 3.710503 5.645987 5.099922 5.567273 3.194692 39 H 4.616716 7.252121 3.371122 7.379531 4.215823 40 H 4.696472 8.505546 2.160668 9.964100 6.001010 41 H 5.604513 9.412640 2.142998 9.806285 5.337812 42 H 1.080399 6.909024 4.871759 8.183128 3.147900 43 H 7.603214 1.079780 9.804561 2.944165 8.505570 44 H 3.132249 8.544233 5.901774 8.590514 1.080246 45 H 9.154326 2.749590 11.339723 2.161278 9.635731 46 H 7.196516 4.020897 8.792429 2.144873 6.898363 47 H 10.862862 5.081891 13.177285 3.404603 10.968174 48 H 9.294915 5.885240 11.078797 3.404178 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387756 33 H 5.724558 4.787476 6.794058 6.022773 6.923395 34 H 6.984844 6.322483 8.189331 7.630351 8.475182 35 H 6.201053 4.735813 7.148495 5.915658 7.027958 36 H 7.666694 6.401582 8.731056 7.638414 8.720948 37 H 6.497538 5.640471 7.608553 6.886939 7.780734 38 H 6.924817 5.149673 7.760974 6.221469 7.457386 39 H 8.772274 6.956578 9.650650 8.027886 9.321809 40 H 11.142448 10.192726 12.370525 11.518842 12.544982 41 H 11.187975 9.439857 12.114734 10.513988 11.810249 42 H 9.236978 8.417042 10.346165 9.618852 10.521078 43 H 2.934378 4.300237 4.263923 5.301908 5.288478 44 H 9.791101 8.146056 10.496863 8.975616 10.125483 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236386 3.322795 0.000000 34 H 9.838748 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259735 4.719460 0.000000 36 H 10.007172 2.497068 4.737582 4.538236 1.776550 37 H 9.099197 2.478858 4.892905 4.857137 1.774753 38 H 8.622238 4.034567 2.556317 3.475372 3.465769 39 H 10.471526 4.284517 4.507676 4.623012 3.500546 40 H 13.903435 4.514609 6.141099 4.682130 6.489098 41 H 12.955059 5.776760 6.575483 6.169364 5.545284 42 H 11.799534 4.751287 3.639661 2.544306 6.733426 43 H 6.629437 5.160917 4.660310 5.261534 5.932036 44 H 11.106859 6.907167 4.771392 5.186528 7.116386 45 H 4.584848 6.835912 5.985275 7.040355 6.638586 46 H 4.601286 5.572676 4.241943 5.787944 3.924632 47 H 2.673354 8.952495 7.710944 9.048773 8.151718 48 H 2.675252 8.048001 6.473086 8.134717 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112134 4.660650 2.414701 0.000000 40 H 5.009887 6.209470 6.026409 4.947787 0.000000 41 H 4.499226 6.267752 4.753828 2.497873 4.296042 42 H 6.248799 7.041067 4.525601 5.267603 4.288030 43 H 6.833541 5.631232 6.633601 8.310236 9.343370 44 H 7.179932 8.307801 3.719951 4.594418 6.798939 45 H 7.953366 6.666516 7.480552 9.285828 11.195888 46 H 5.599773 5.074415 4.191333 5.927637 9.422291 47 H 9.703189 8.499241 8.807775 10.712406 13.282495 48 H 7.902965 7.329401 6.275520 7.992185 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055946 0.000000 43 H 10.455583 7.578052 0.000000 44 H 5.572014 4.163240 9.349228 0.000000 45 H 11.632930 9.331830 2.300117 10.314475 0.000000 46 H 8.414609 7.799100 4.763046 7.313944 4.292612 47 H 13.168793 11.199498 4.723377 11.467346 2.457635 48 H 10.448739 9.981431 6.318032 8.882883 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523816514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102074335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000146 -0.000001767 -0.000001057 2 9 0.000000093 -0.000001214 -0.000000398 3 9 -0.000000015 0.000000890 -0.000000278 4 8 -0.000000086 0.000000862 0.000000275 5 7 0.000000015 -0.000000504 0.000001365 6 7 -0.000000043 -0.000000203 -0.000000728 7 7 -0.000000020 0.000000261 0.000001986 8 7 -0.000000022 -0.000000400 0.000002638 9 7 -0.000000080 0.000001119 0.000000404 10 6 0.000000030 0.000000080 -0.000000081 11 6 -0.000000014 -0.000000190 -0.000000965 12 6 0.000000046 -0.000000688 0.000000692 13 6 0.000000003 0.000000302 -0.000000034 14 6 -0.000000023 0.000000581 -0.000001608 15 6 0.000000109 -0.000000553 -0.000000949 16 6 -0.000000001 -0.000000339 -0.000000352 17 6 -0.000000079 0.000001148 0.000000016 18 6 0.000000010 -0.000000727 -0.000000668 19 6 0.000000020 -0.000000180 -0.000000371 20 6 -0.000000074 0.000001372 -0.000000025 21 6 0.000000053 -0.000000859 0.000001930 22 6 0.000000067 -0.000001622 -0.000000897 23 6 -0.000000090 0.000000695 -0.000000207 24 6 0.000000056 -0.000000347 -0.000000457 25 6 0.000000017 0.000000173 0.000002585 26 6 0.000000084 -0.000000788 -0.000000600 27 6 -0.000000035 0.000000499 -0.000000166 28 6 0.000000014 -0.000000429 -0.000000405 29 6 -0.000000028 0.000000890 0.000000099 30 6 -0.000000014 0.000000418 -0.000000000 31 6 -0.000000041 0.000000796 0.000000184 32 1 0.000000031 -0.000000707 -0.000001205 33 1 0.000000039 -0.000000740 0.000000790 34 1 0.000000076 -0.000001325 0.000000426 35 1 -0.000000060 0.000001101 -0.000001376 36 1 -0.000000044 0.000000863 -0.000001666 37 1 -0.000000008 0.000000363 -0.000002269 38 1 -0.000000057 0.000000871 0.000000897 39 1 -0.000000107 0.000001668 0.000000169 40 1 0.000000049 -0.000000699 -0.000000515 41 1 -0.000000122 0.000002048 0.000000074 42 1 0.000000087 -0.000001513 0.000001610 43 1 0.000000123 -0.000002156 -0.000000938 44 1 -0.000000064 0.000000776 0.000003109 45 1 0.000000089 -0.000001453 -0.000000920 46 1 -0.000000069 0.000000879 -0.000000003 47 1 0.000000041 -0.000000801 -0.000000510 48 1 -0.000000104 0.000001553 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000020 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= -1.00D-11 DEPred=-3.77D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.78581434D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84048 0.15952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 -0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 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2.10615 A73 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 -0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 -0.00000 0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.82995 0.00000 -0.00000 -0.00000 -0.00000 -2.82995 D6 -0.74461 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0.00000 0.00000 3.13986 D98 -0.00267 0.00000 -0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.200549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717602 2.594865 2 9 0 -3.548883 -0.960041 1.777150 3 9 0 -6.994218 -0.946775 -1.385123 4 8 0 -0.814731 0.224322 -1.276509 5 7 0 -2.100894 2.015151 0.698647 6 7 0 1.550642 -1.061464 0.252432 7 7 0 -1.835317 2.723425 -0.423131 8 7 0 -3.641108 3.568938 0.632047 9 7 0 8.615206 1.016027 -1.665435 10 6 0 -1.510278 -0.227868 -0.142810 11 6 0 -0.881167 -1.590433 0.278638 12 6 0 -1.349926 0.812079 0.993758 13 6 0 -2.997593 -0.431979 -0.467432 14 6 0 -0.814176 -2.562924 -0.903286 15 6 0 0.483996 -1.421569 0.894141 16 6 0 -3.942757 -0.784142 0.493867 17 6 0 -3.470353 -0.264290 -1.768848 18 6 0 2.651109 -0.991326 1.079926 19 6 0 -5.287147 -0.962654 0.219555 20 6 0 -4.810682 -0.434011 -2.097299 21 6 0 -3.184560 2.525716 1.303053 22 6 0 2.406356 -1.310047 2.386945 23 6 0 -5.698077 -0.780114 -1.091662 24 6 0 3.944753 -0.575511 0.504436 25 6 0 -2.785569 3.642713 -0.415873 26 6 0 5.143236 -0.716547 1.213982 27 6 0 3.977273 -0.024059 -0.781755 28 6 0 6.345937 -0.307041 0.661186 29 6 0 5.175257 0.386858 -1.344808 30 6 0 6.365638 0.248596 -0.623061 31 6 0 7.609866 0.672968 -1.200402 32 1 0 -1.538171 -2.008874 1.046694 33 1 0 -0.293297 1.071687 1.084126 34 1 0 -1.708869 0.423955 1.946040 35 1 0 -0.148194 -2.172062 -1.673116 36 1 0 -1.807153 -2.710108 -1.334749 37 1 0 -0.434981 -3.531411 -0.568729 38 1 0 -0.996053 1.174838 -1.371532 39 1 0 -2.754130 -0.000370 -2.537220 40 1 0 -5.985245 -1.232225 1.001569 41 1 0 -5.166319 -0.301488 -3.111709 42 1 0 -3.592547 2.113106 2.214404 43 1 0 3.089863 -1.315495 3.222835 44 1 0 -2.856076 4.391345 -1.191444 45 1 0 5.145772 -1.161737 2.202969 46 1 0 3.049071 0.078173 -1.331574 47 1 0 7.270711 -0.420687 1.215321 48 1 0 5.193836 0.815772 -2.340305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605631 4.266513 6.290415 0.000000 5 N 5.066115 3.480174 6.087670 2.960156 0.000000 6 N 2.560480 5.323552 8.701113 3.096110 4.795663 7 N 5.960109 4.620116 6.403909 2.831143 1.352985 8 N 7.148118 4.672410 5.975281 4.776762 2.188824 9 N 9.352005 12.795362 15.734843 9.471102 11.019162 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657735 2.930789 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924681 4.151216 6.406015 2.812123 5.018028 15 C 1.746906 4.154134 7.832251 3.017842 4.304756 16 C 5.227049 1.353844 3.587265 3.733066 3.357147 17 C 6.243281 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239151 9.955440 4.363787 5.636117 19 C 6.532831 2.334024 2.342933 4.863088 4.387375 20 C 7.389345 4.108552 2.353285 4.132157 4.599854 21 C 5.930217 3.536665 5.813603 4.191258 1.341758 22 C 1.716892 5.996601 10.135643 5.113764 5.850008 23 C 7.487792 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610667 11.107176 5.144335 6.580205 25 C 7.092864 5.155322 6.302030 4.038601 2.088036 26 C 4.711249 8.713746 12.414755 6.525730 7.759199 27 C 4.967388 8.004191 11.026743 4.823875 6.579823 28 C 6.084897 9.978940 13.511342 7.437215 8.760304 29 C 6.286412 9.363299 12.242399 5.992582 7.731068 30 C 6.763060 10.272270 13.434857 7.210082 8.749273 31 C 8.194839 11.664056 14.694793 8.436878 9.985324 32 H 2.779296 2.382557 6.067144 3.302696 4.078060 33 H 3.339786 3.899620 7.421167 2.561741 2.075120 34 H 3.325793 2.308597 6.396128 3.350247 2.059509 35 H 4.385399 4.993797 6.960770 2.518774 5.193365 36 H 4.793108 3.972439 5.478825 3.098253 5.152577 37 H 3.834851 4.670276 7.097213 3.840663 5.928395 38 H 5.210818 4.581359 6.362344 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324037 3.867800 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342154 5.191410 2.595902 4.751922 5.411327 42 H 5.804329 3.104405 5.821583 4.844609 2.128883 43 H 2.454333 6.803624 11.093147 6.153128 6.663984 44 H 8.041786 6.158723 6.757015 4.640949 3.128744 45 H 4.446546 8.707412 12.660963 7.039568 8.054177 46 H 4.890842 7.367160 10.095595 3.866957 5.864795 47 H 6.788565 10.847588 14.509558 8.485259 9.696764 48 H 7.106885 9.825584 12.351826 6.130608 7.992924 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609352 10.661706 12.728434 0.000000 10 C 3.196925 2.982342 4.422282 10.314606 0.000000 11 C 2.488813 4.473506 5.861850 10.037637 1.558840 12 C 3.531717 2.428256 3.602863 10.315850 1.548867 13 C 4.647677 3.362949 4.198846 11.763887 1.535951 14 C 3.030252 5.405439 6.924488 10.114494 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505691 4.193473 4.365707 12.868785 2.575219 17 C 5.470964 3.662067 4.526267 12.153626 2.547002 18 C 1.378657 6.015529 7.783868 6.865633 4.403987 19 C 6.838582 5.090713 4.838897 14.168408 3.864707 20 C 6.810387 4.650272 4.984058 13.510869 3.841248 21 C 6.032728 2.199831 1.321740 12.260732 3.532133 22 C 2.313047 6.492859 7.965926 7.770600 4.786522 23 C 7.377647 5.257626 5.110435 14.436946 4.329314 24 C 2.455896 6.719567 8.645117 5.390219 5.504285 25 C 6.432623 1.322165 1.354816 11.765991 4.084401 26 C 3.735007 7.950708 9.791258 4.831918 6.808006 27 C 2.834482 6.439214 8.540971 4.834573 5.528381 28 C 4.871456 8.791609 10.712849 3.509025 7.897644 29 C 4.217422 7.446958 9.579242 3.511681 6.820489 30 C 5.066254 8.568571 10.617671 2.595390 7.904917 31 C 6.467857 9.696392 11.761332 1.159592 9.225347 32 H 3.327041 4.964206 5.975472 10.936029 2.141887 33 H 2.939755 2.716227 4.201009 9.323337 2.162234 34 H 3.962221 3.304016 3.918041 10.953530 2.197181 35 H 2.797714 5.326785 7.104456 9.325296 2.824358 36 H 4.063491 5.509548 6.830673 11.073346 2.769543 37 H 3.273781 6.411328 7.882644 10.187631 3.500153 38 H 3.758186 2.000487 4.091743 9.617063 1.934365 39 H 5.238238 3.568284 4.854992 11.447920 2.707789 40 H 7.574956 5.907524 5.355623 15.011353 4.726909 41 H 7.550668 5.241576 5.596622 13.919698 4.710246 42 H 6.354496 3.227528 2.150735 12.856359 3.920773 43 H 3.355149 7.339166 8.710674 7.736963 5.802740 44 H 7.158008 2.101002 2.148895 11.966944 4.924219 45 H 4.091407 8.409905 10.102294 5.634196 7.118834 46 H 2.460312 5.628488 7.797420 5.654457 4.721704 47 H 5.835832 9.771884 11.632932 3.488634 8.887489 48 H 4.849656 7.531514 9.719622 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860586 4.490287 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671235 4.389531 5.883453 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828530 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452178 6.031659 5.404311 22 C 3.915530 4.533656 6.174231 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495314 7.011512 5.345923 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168724 26 C 6.158894 6.674305 8.317525 6.586553 4.723121 27 C 5.213674 5.677202 6.993851 5.423890 4.118816 28 C 7.350134 7.783915 9.412276 7.668363 5.971498 29 C 6.574612 6.944618 8.260494 6.690999 5.503747 30 C 7.530688 7.903261 9.389222 7.715756 6.299608 31 C 8.911127 9.225593 10.690011 9.029050 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223811 3.053049 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771366 3.750353 39 H 3.737024 3.885829 2.128282 3.605530 4.927424 40 H 5.167451 5.066105 3.424095 5.669144 6.472903 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981462 2.865658 3.744819 6.269338 5.554748 43 H 4.951057 5.404357 7.173269 5.815709 3.496371 44 H 6.468622 4.455866 4.879414 7.253568 7.021091 45 H 6.341201 6.895813 8.601046 6.865357 4.848990 46 H 4.563310 5.029609 6.129367 4.699308 3.712498 47 H 8.288474 8.711153 10.405280 8.628040 6.867636 48 H 7.039485 7.344169 8.494943 7.041081 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159614 6.817214 4.214685 4.792353 22 C 6.646168 7.273233 1.367401 8.000515 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761989 1.475671 9.244405 9.134916 25 C 4.665165 4.190960 7.298576 5.279307 4.852624 26 C 9.114736 9.126649 2.510810 10.480570 10.494041 27 C 8.058028 7.516594 2.481969 9.365525 8.895328 28 C 10.301109 10.112687 3.780917 11.659910 11.493281 29 C 9.374975 8.680459 3.761655 10.664442 10.047838 30 C 10.420033 9.915775 4.270280 11.745830 11.293779 31 C 11.766767 11.134308 5.706053 13.077633 12.501993 32 H 2.754564 3.834602 4.311216 3.979140 4.803563 33 H 4.136552 4.474145 3.595215 5.461187 5.726723 34 H 2.925502 4.168560 4.665039 4.208029 5.167779 35 H 4.584850 3.832166 4.099936 5.608360 4.993951 36 H 3.407930 2.989432 5.353594 4.192829 3.844904 37 H 4.580512 4.618208 4.323662 5.546478 5.574691 38 H 4.000048 2.889829 4.899358 5.051131 4.203157 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387763 4.640392 7.064544 4.038736 5.153876 43 H 7.562231 8.310136 2.211255 8.906092 9.565534 44 H 5.550389 4.731350 8.028783 6.047011 5.284422 45 H 9.255538 9.529866 2.741096 10.621646 10.869815 46 H 7.277464 6.543041 2.667870 8.542942 7.913557 47 H 11.242529 11.148999 4.656681 12.608928 12.527317 48 H 9.698949 8.749930 4.629152 10.934656 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 4.793844 8.835348 0.000000 24 C 7.815530 2.539695 9.776174 0.000000 25 C 2.088440 7.703357 5.338614 7.996101 0.000000 26 C 8.937136 3.036214 11.083957 1.399895 9.193777 27 C 7.882869 3.763270 9.709792 1.399801 7.701630 28 C 9.963276 4.416397 12.180088 2.421224 10.007248 29 C 9.026207 4.946947 10.938707 2.420743 8.650911 30 C 10.005072 5.212045 12.116561 2.794831 9.762558 31 C 11.234749 6.624041 13.387480 4.230629 10.839739 32 H 4.831028 4.224207 4.836035 5.693069 5.969552 33 H 3.243691 3.828593 6.113499 4.583708 3.882215 34 H 2.647356 4.487342 5.156665 5.919511 4.135012 35 H 6.336104 4.873693 5.751245 4.903358 6.507535 36 H 6.022384 5.793516 4.350088 6.404961 6.493071 37 H 6.910322 4.663010 5.961819 5.391762 7.550940 38 H 3.710503 5.645988 5.099922 5.567274 3.194692 39 H 4.616717 7.252121 3.371122 7.379532 4.215823 40 H 4.696473 8.505544 2.160668 9.964100 6.001008 41 H 5.604514 9.412640 2.142998 9.806286 5.337811 42 H 1.080399 6.909022 4.871760 8.183126 3.147900 43 H 7.603213 1.079780 9.804561 2.944166 8.505571 44 H 3.132249 8.544234 5.901772 8.590515 1.080246 45 H 9.154321 2.749590 11.339722 2.161278 9.635728 46 H 7.196519 4.020898 8.792430 2.144873 6.898368 47 H 10.862858 5.081891 13.177285 3.404603 10.968171 48 H 9.294917 5.885240 11.078797 3.404178 8.681356 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387756 33 H 5.724556 4.787477 6.794056 6.022773 6.923394 34 H 6.984841 6.322483 8.189328 7.630351 8.475181 35 H 6.201055 4.735812 7.148496 5.915656 7.027958 36 H 7.666695 6.401581 8.731057 7.638413 8.720948 37 H 6.497539 5.640468 7.608554 6.886937 7.780734 38 H 6.924817 5.149675 7.760974 6.221470 7.457387 39 H 8.772275 6.956580 9.650651 8.027887 9.321810 40 H 11.142447 10.192726 12.370524 11.518842 12.544981 41 H 11.187976 9.439858 12.114735 10.513989 11.810250 42 H 9.236974 8.417043 10.346161 9.618852 10.521076 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791100 8.146060 10.496862 8.975620 10.125484 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236385 3.322796 0.000000 34 H 9.838746 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259735 4.719459 0.000000 36 H 10.007172 2.497068 4.737582 4.538236 1.776550 37 H 9.099196 2.478858 4.892905 4.857137 1.774753 38 H 8.622238 4.034567 2.556317 3.475372 3.465769 39 H 10.471527 4.284516 4.507677 4.623012 3.500546 40 H 13.903434 4.514608 6.141099 4.682131 6.489098 41 H 12.955059 5.776759 6.575484 6.169364 5.545285 42 H 11.799532 4.751287 3.639661 2.544306 6.733427 43 H 6.629438 5.160917 4.660310 5.261532 5.932036 44 H 11.106861 6.907166 4.771392 5.186528 7.116385 45 H 4.584848 6.835913 5.985271 7.040351 6.638589 46 H 4.601286 5.572676 4.241946 5.787946 3.924629 47 H 2.673354 8.952496 7.710941 9.048770 8.151719 48 H 2.675252 8.048001 6.473087 8.134717 6.157076 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112134 4.660650 2.414701 0.000000 40 H 5.009888 6.209471 6.026409 4.947787 0.000000 41 H 4.499227 6.267752 4.753828 2.497873 4.296042 42 H 6.248801 7.041067 4.525601 5.267604 4.288031 43 H 6.833541 5.631231 6.633602 8.310237 9.343368 44 H 7.179931 8.307800 3.719951 4.594417 6.798937 45 H 7.953368 6.666519 7.480552 9.285829 11.195887 46 H 5.599771 5.074411 4.191336 5.927638 9.422291 47 H 9.703191 8.499243 8.807774 10.712407 13.282494 48 H 7.902963 7.329398 6.275522 7.992186 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055948 0.000000 43 H 10.455583 7.578050 0.000000 44 H 5.572012 4.163240 9.349229 0.000000 45 H 11.632930 9.331824 2.300116 10.314472 0.000000 46 H 8.414610 7.799103 4.763047 7.313950 4.292613 47 H 13.168793 11.199493 4.723377 11.467344 2.457635 48 H 10.448740 9.981432 6.318033 8.882888 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524240954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102498776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2869 1258. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 1 cycles NFock= 1 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 0.000000059 -0.000001658 -0.000001095 2 9 0.000000035 -0.000001203 -0.000000440 3 9 -0.000000075 0.000000895 -0.000000303 4 8 -0.000000045 0.000000797 0.000000250 5 7 0.000000055 -0.000000522 0.000001595 6 7 0.000000100 -0.000000222 -0.000000672 7 7 0.000000056 0.000000259 0.000002031 8 7 -0.000000002 -0.000000510 0.000002452 9 7 -0.000000064 0.000001130 0.000000373 10 6 -0.000000022 0.000000054 0.000000021 11 6 0.000000019 -0.000000192 -0.000000936 12 6 0.000000038 -0.000000680 0.000000683 13 6 -0.000000043 0.000000282 -0.000000149 14 6 -0.000000038 0.000000578 -0.000001602 15 6 -0.000000038 -0.000000651 -0.000000877 16 6 0.000000082 -0.000000359 -0.000000281 17 6 -0.000000053 0.000001159 0.000000073 18 6 0.000000137 -0.000000706 -0.000000722 19 6 0.000000007 -0.000000179 -0.000000341 20 6 -0.000000042 0.000001375 -0.000000037 21 6 -0.000000020 -0.000000924 0.000001746 22 6 0.000000130 -0.000001585 -0.000001013 23 6 -0.000000040 0.000000689 -0.000000235 24 6 -0.000000061 -0.000000336 -0.000000528 25 6 -0.000000056 0.000000416 0.000002714 26 6 -0.000000020 -0.000000987 -0.000000711 27 6 -0.000000037 0.000000643 0.000000038 28 6 0.000000080 -0.000000603 -0.000000395 29 6 -0.000000198 0.000001027 0.000000160 30 6 -0.000000054 0.000000425 -0.000000029 31 6 0.000000039 0.000000825 0.000000182 32 1 0.000000067 -0.000000709 -0.000001223 33 1 0.000000034 -0.000000741 0.000000802 34 1 0.000000077 -0.000001305 0.000000392 35 1 -0.000000054 0.000001097 -0.000001387 36 1 -0.000000044 0.000000871 -0.000001666 37 1 -0.000000014 0.000000358 -0.000002270 38 1 -0.000000053 0.000000914 0.000000876 39 1 -0.000000107 0.000001670 0.000000186 40 1 0.000000035 -0.000000701 -0.000000509 41 1 -0.000000127 0.000002046 0.000000072 42 1 0.000000067 -0.000001519 0.000001597 43 1 0.000000146 -0.000002148 -0.000000919 44 1 -0.000000032 0.000000772 0.000003120 45 1 0.000000117 -0.000001562 -0.000000944 46 1 -0.000000035 0.000000965 0.000000037 47 1 0.000000089 -0.000000893 -0.000000539 48 1 -0.000000096 0.000001647 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000767 RMS 0.000000163 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= 5.55D-11 DEPred=-1.20D-12 R=-4.62D+01 Trust test=-4.62D+01 RLast= 9.06D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00230 0.00318 0.00387 0.00475 0.00628 Eigenvalues --- 0.00912 0.01102 0.01243 0.01506 0.01602 Eigenvalues --- 0.01804 0.01874 0.02007 0.02101 0.02110 Eigenvalues --- 0.02153 0.02165 0.02186 0.02206 0.02210 Eigenvalues --- 0.02215 0.02227 0.02242 0.02264 0.02277 Eigenvalues --- 0.02281 0.02288 0.02341 0.02374 0.02515 Eigenvalues --- 0.02534 0.02830 0.02968 0.03354 0.03868 Eigenvalues --- 0.04908 0.05107 0.05225 0.05550 0.05630 Eigenvalues --- 0.05697 0.05835 0.06106 0.06145 0.06979 Eigenvalues --- 0.08052 0.08175 0.08359 0.09388 0.12536 Eigenvalues --- 0.14579 0.15132 0.15504 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16018 Eigenvalues --- 0.16028 0.16091 0.16126 0.16363 0.17147 Eigenvalues --- 0.17804 0.19566 0.20653 0.21993 0.22344 Eigenvalues --- 0.22799 0.23214 0.23381 0.23979 0.24234 Eigenvalues --- 0.24428 0.24720 0.24786 0.24982 0.25161 Eigenvalues --- 0.25269 0.25759 0.25941 0.26996 0.27472 Eigenvalues --- 0.28981 0.29751 0.29878 0.31513 0.31788 Eigenvalues --- 0.32572 0.32963 0.33149 0.34240 0.34519 Eigenvalues --- 0.34570 0.34714 0.34887 0.34936 0.35156 Eigenvalues --- 0.35478 0.35503 0.35511 0.35615 0.35660 Eigenvalues --- 0.35738 0.35851 0.35998 0.36120 0.36317 Eigenvalues --- 0.36855 0.40430 0.40968 0.42380 0.42553 Eigenvalues --- 0.43189 0.43938 0.45051 0.45979 0.46527 Eigenvalues --- 0.46805 0.47152 0.47391 0.47743 0.47915 Eigenvalues --- 0.48115 0.48954 0.50328 0.50543 0.52396 Eigenvalues --- 0.52869 0.53611 0.54829 0.56586 0.61352 Eigenvalues --- 0.63529 0.65266 1.27910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.05660383D-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: 0.09415 0.90585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.366411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717601 2.594866 2 9 0 -3.548885 -0.960042 1.777150 3 9 0 -6.994217 -0.946776 -1.385126 4 8 0 -0.814730 0.224320 -1.276507 5 7 0 -2.100893 2.015151 0.698646 6 7 0 1.550642 -1.061465 0.252433 7 7 0 -1.835314 2.723425 -0.423131 8 7 0 -3.641105 3.568940 0.632045 9 7 0 8.615204 1.016029 -1.665437 10 6 0 -1.510278 -0.227869 -0.142809 11 6 0 -0.881167 -1.590433 0.278641 12 6 0 -1.349927 0.812078 0.993760 13 6 0 -2.997593 -0.431980 -0.467432 14 6 0 -0.814176 -2.562926 -0.903283 15 6 0 0.483996 -1.421570 0.894142 16 6 0 -3.942758 -0.784143 0.493867 17 6 0 -3.470352 -0.264291 -1.768848 18 6 0 2.651109 -0.991326 1.079927 19 6 0 -5.287147 -0.962655 0.219554 20 6 0 -4.810680 -0.434011 -2.097300 21 6 0 -3.184560 2.525718 1.303051 22 6 0 2.406356 -1.310046 2.386946 23 6 0 -5.698077 -0.780115 -1.091664 24 6 0 3.944753 -0.575511 0.504435 25 6 0 -2.785564 3.642715 -0.415874 26 6 0 5.143236 -0.716551 1.213979 27 6 0 3.977271 -0.024054 -0.781754 28 6 0 6.345936 -0.307044 0.661184 29 6 0 5.175255 0.386863 -1.344807 30 6 0 6.365636 0.248597 -0.623062 31 6 0 7.609864 0.672970 -1.200404 32 1 0 -1.538171 -2.008874 1.046696 33 1 0 -0.293298 1.071686 1.084128 34 1 0 -1.708872 0.423955 1.946040 35 1 0 -0.148195 -2.172063 -1.673113 36 1 0 -1.807154 -2.710110 -1.334746 37 1 0 -0.434981 -3.531412 -0.568726 38 1 0 -0.996051 1.174837 -1.371530 39 1 0 -2.754128 -0.000371 -2.537219 40 1 0 -5.985246 -1.232226 1.001567 41 1 0 -5.166317 -0.301488 -3.111711 42 1 0 -3.592549 2.113108 2.214401 43 1 0 3.089863 -1.315494 3.222836 44 1 0 -2.856069 4.391347 -1.191445 45 1 0 5.145774 -1.161744 2.202965 46 1 0 3.049069 0.078180 -1.331570 47 1 0 7.270712 -0.420692 1.215316 48 1 0 5.193833 0.815780 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605630 4.266513 6.290415 0.000000 5 N 5.066115 3.480176 6.087671 2.960156 0.000000 6 N 2.560480 5.323553 8.701113 3.096108 4.795663 7 N 5.960108 4.620118 6.403912 2.831142 1.352985 8 N 7.148119 4.672414 5.975285 4.776761 2.188824 9 N 9.352005 12.795363 15.734841 9.471099 11.019160 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657735 2.930789 6.372651 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855216 14 C 3.924681 4.151215 6.406014 2.812123 5.018028 15 C 1.746906 4.154135 7.832252 3.017841 4.304756 16 C 5.227051 1.353844 3.587265 3.733066 3.357149 17 C 6.243281 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239152 9.955440 4.363785 5.636116 19 C 6.532833 2.334024 2.342933 4.863088 4.387377 20 C 7.389346 4.108552 2.353285 4.132157 4.599854 21 C 5.930219 3.536668 5.813604 4.191258 1.341758 22 C 1.716892 5.996603 10.135644 5.113762 5.850008 23 C 7.487794 3.589080 1.339357 4.989001 4.894737 24 C 3.983820 7.610668 11.107175 5.144333 6.580204 25 C 7.092864 5.155326 6.302034 4.038601 2.088036 26 C 4.711249 8.713749 12.414755 6.525728 7.759200 27 C 4.967388 8.004191 11.026741 4.823872 6.579819 28 C 6.084897 9.978941 13.511341 7.437213 8.760304 29 C 6.286411 9.363299 12.242396 5.992579 7.731064 30 C 6.763060 10.272271 13.434856 7.210079 8.749271 31 C 8.194839 11.664057 14.694791 8.436875 9.985322 32 H 2.779297 2.382558 6.067145 3.302696 4.078060 33 H 3.339784 3.899620 7.421167 2.561742 2.075120 34 H 3.325795 2.308596 6.396127 3.350247 2.059509 35 H 4.385399 4.993796 6.960768 2.518774 5.193365 36 H 4.793108 3.972437 5.478824 3.098254 5.152578 37 H 3.834851 4.670276 7.097213 3.840663 5.928395 38 H 5.210817 4.581359 6.362344 0.972311 2.492475 39 H 6.448020 4.490700 4.494592 2.324037 3.867799 40 H 6.939640 2.571278 2.606877 5.834842 5.072023 41 H 8.342154 5.191410 2.595902 4.751921 5.411327 42 H 5.804332 3.104407 5.821583 4.844609 2.128884 43 H 2.454333 6.803626 11.093149 6.153127 6.663984 44 H 8.041785 6.158726 6.757021 4.640949 3.128744 45 H 4.446546 8.707416 12.660963 7.039567 8.054180 46 H 4.890842 7.367159 10.095593 3.866954 5.864789 47 H 6.788565 10.847590 14.509558 8.485257 9.696766 48 H 7.106885 9.825583 12.351823 6.130605 7.992918 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609352 10.661700 12.728429 0.000000 10 C 3.196925 2.982342 4.422282 10.314604 0.000000 11 C 2.488813 4.473506 5.861850 10.037637 1.558840 12 C 3.531717 2.428256 3.602863 10.315850 1.548867 13 C 4.647676 3.362950 4.198847 11.763885 1.535951 14 C 3.030252 5.405439 6.924488 10.114495 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545058 16 C 5.505691 4.193476 4.365710 12.868785 2.575219 17 C 5.470963 3.662069 4.526268 12.153624 2.547002 18 C 1.378657 6.015526 7.783868 6.865633 4.403986 19 C 6.838582 5.090716 4.838901 14.168407 3.864707 20 C 6.810386 4.650275 4.984060 13.510866 3.841248 21 C 6.032728 2.199831 1.321740 12.260730 3.532133 22 C 2.313047 6.492857 7.965926 7.770600 4.786522 23 C 7.377647 5.257629 5.110438 14.436944 4.329314 24 C 2.455896 6.719564 8.645115 5.390219 5.504284 25 C 6.432621 1.322165 1.354816 11.765985 4.084402 26 C 3.735006 7.950706 9.791259 4.831918 6.808005 27 C 2.834482 6.439208 8.540965 4.834573 5.528380 28 C 4.871456 8.791606 10.712848 3.509025 7.897644 29 C 4.217422 7.446951 9.579236 3.511681 6.820487 30 C 5.066254 8.568567 10.617667 2.595390 7.904916 31 C 6.467857 9.696387 11.761328 1.159592 9.225346 32 H 3.327041 4.964206 5.975474 10.936029 2.141887 33 H 2.939756 2.716227 4.201008 9.323337 2.162234 34 H 3.962223 3.304016 3.918041 10.953532 2.197181 35 H 2.797714 5.326785 7.104456 9.325296 2.824358 36 H 4.063490 5.509550 6.830675 11.073346 2.769543 37 H 3.273781 6.411328 7.882645 10.187632 3.500153 38 H 3.758184 2.000487 4.091742 9.617059 1.934365 39 H 5.238237 3.568285 4.854992 11.447916 2.707789 40 H 7.574956 5.907527 5.355627 15.011352 4.726909 41 H 7.550666 5.241578 5.596623 13.919694 4.710246 42 H 6.354497 3.227528 2.150735 12.856359 3.920773 43 H 3.355149 7.339163 8.710674 7.736963 5.802740 44 H 7.158005 2.101002 2.148895 11.966935 4.924220 45 H 4.091406 8.409905 10.102297 5.634197 7.118834 46 H 2.460313 5.628480 7.797411 5.654458 4.721701 47 H 5.835832 9.771883 11.632933 3.488634 8.887489 48 H 4.849657 7.531505 9.719613 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860585 4.490288 17 C 3.557350 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389531 5.883453 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828531 20 C 4.735344 4.804602 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452179 6.031660 5.404312 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202537 6.524792 24 C 4.936654 5.495314 7.011511 5.345923 3.583926 25 C 5.612033 3.472841 4.080533 6.529465 6.168723 26 C 6.158893 6.674307 8.317525 6.586552 4.723120 27 C 5.213674 5.677200 6.993849 5.423892 4.118816 28 C 7.350133 7.783917 9.412275 7.668362 5.971498 29 C 6.574613 6.944617 8.260492 6.691000 5.503747 30 C 7.530688 7.903262 9.389221 7.715756 6.299608 31 C 8.911127 9.225593 10.690010 9.029051 7.717008 32 H 1.093918 2.827722 2.628515 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866753 4.223811 3.053051 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721291 3.771366 3.750352 39 H 3.737024 3.885829 2.128282 3.605530 4.927423 40 H 5.167451 5.066105 3.424095 5.669143 6.472904 41 H 5.614123 5.714871 3.422368 5.378883 7.016230 42 H 4.981463 2.865658 3.744819 6.269338 5.554750 43 H 4.951057 5.404358 7.173270 5.815709 3.496371 44 H 6.468623 4.455866 4.879416 7.253569 7.021090 45 H 6.341200 6.895816 8.601046 6.865355 4.848989 46 H 4.563311 5.029605 6.129365 4.699311 3.712498 47 H 8.288473 8.711155 10.405280 8.628038 6.867635 48 H 7.039486 7.344167 8.494940 7.041083 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790904 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490676 4.159614 6.817214 4.214687 4.792354 22 C 6.646170 7.273233 1.367401 8.000517 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761988 1.475671 9.244405 9.134915 25 C 4.665169 4.190962 7.298573 5.279311 4.852627 26 C 9.114737 9.126648 2.510810 10.480570 10.494039 27 C 8.058027 7.516591 2.481969 9.365523 8.895325 28 C 10.301109 10.112685 3.780917 11.659910 11.493279 29 C 9.374974 8.680456 3.761655 10.664440 10.047835 30 C 10.420032 9.915772 4.270280 11.745829 11.293776 31 C 11.766767 11.134306 5.706053 13.077632 12.501990 32 H 2.754564 3.834603 4.311216 3.979141 4.803564 33 H 4.136552 4.474145 3.595215 5.461187 5.726723 34 H 2.925501 4.168560 4.665041 4.208028 5.167778 35 H 4.584848 3.832165 4.099936 5.608359 4.993950 36 H 3.407929 2.989432 5.353594 4.192827 3.844904 37 H 4.580512 4.618209 4.323662 5.546478 5.574691 38 H 4.000049 2.889829 4.899355 5.051132 4.203158 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387764 4.640391 7.064546 4.038737 5.153875 43 H 7.562233 8.310136 2.211255 8.906094 9.565535 44 H 5.550393 4.731353 8.028780 6.047016 5.284426 45 H 9.255539 9.529865 2.741096 10.621648 10.869814 46 H 7.277462 6.543037 2.667870 8.542940 7.913554 47 H 11.242530 11.148997 4.656681 12.608929 12.527316 48 H 9.698947 8.749926 4.629152 10.934654 10.085203 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793845 8.835349 0.000000 24 C 7.815530 2.539695 9.776173 0.000000 25 C 2.088440 7.703355 5.338618 7.996097 0.000000 26 C 8.937138 3.036215 11.083957 1.399895 9.193775 27 C 7.882865 3.763270 9.709790 1.399801 7.701623 28 C 9.963277 4.416397 12.180087 2.421224 10.007245 29 C 9.026203 4.946946 10.938705 2.420743 8.650903 30 C 10.005070 5.212045 12.116559 2.794831 9.762552 31 C 11.234747 6.624041 13.387478 4.230629 10.839732 32 H 4.831029 4.224207 4.836037 5.693069 5.969553 33 H 3.243690 3.828592 6.113499 4.583708 3.882214 34 H 2.647356 4.487345 5.156664 5.919513 4.135012 35 H 6.336104 4.873693 5.751243 4.903358 6.507535 36 H 6.022384 5.793516 4.350087 6.404961 6.493073 37 H 6.910322 4.663010 5.961818 5.391762 7.550941 38 H 3.710503 5.645986 5.099922 5.567271 3.194692 39 H 4.616716 7.252121 3.371122 7.379530 4.215824 40 H 4.696475 8.505546 2.160668 9.964100 6.001013 41 H 5.604514 9.412640 2.142998 9.806284 5.337814 42 H 1.080399 6.909024 4.871760 8.183127 3.147900 43 H 7.603214 1.079780 9.804562 2.944166 8.505569 44 H 3.132249 8.544231 5.901778 8.590510 1.080246 45 H 9.154325 2.749591 11.339723 2.161278 9.635728 46 H 7.196513 4.020897 8.792427 2.144873 6.898359 47 H 10.862860 5.081891 13.177284 3.404603 10.968170 48 H 9.294911 5.885240 11.078794 3.404178 8.681346 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074899 7.518573 8.387756 33 H 5.724558 4.787476 6.794058 6.022772 6.923394 34 H 6.984845 6.322483 8.189332 7.630351 8.475183 35 H 6.201053 4.735814 7.148495 5.915658 7.027958 36 H 7.666694 6.401582 8.731056 7.638414 8.720948 37 H 6.497537 5.640470 7.608553 6.886939 7.780734 38 H 6.924815 5.149671 7.760972 6.221466 7.457383 39 H 8.772273 6.956576 9.650648 8.027884 9.321807 40 H 11.142448 10.192725 12.370525 11.518841 12.544981 41 H 11.187974 9.439855 12.114733 10.513985 11.810246 42 H 9.236978 8.417041 10.346164 9.618849 10.521077 43 H 2.934378 4.300237 4.263924 5.301909 5.288478 44 H 9.791097 8.146051 10.496857 8.975610 10.125477 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236385 3.322794 0.000000 34 H 9.838748 2.599349 1.779409 0.000000 35 H 8.276783 3.058763 4.259736 4.719460 0.000000 36 H 10.007172 2.497068 4.737583 4.538235 1.776550 37 H 9.099197 2.478859 4.892905 4.857137 1.774753 38 H 8.622235 4.034567 2.556318 3.475372 3.465769 39 H 10.471523 4.284517 4.507677 4.623011 3.500545 40 H 13.903434 4.514609 6.141099 4.682130 6.489097 41 H 12.955056 5.776760 6.575484 6.169363 5.545283 42 H 11.799532 4.751288 3.639661 2.544306 6.733427 43 H 6.629437 5.160917 4.660309 5.261535 5.932036 44 H 11.106852 6.907167 4.771391 5.186528 7.116385 45 H 4.584848 6.835913 5.985274 7.040357 6.638586 46 H 4.601286 5.572676 4.241942 5.787944 3.924632 47 H 2.673354 8.952495 7.710944 9.048774 8.151717 48 H 2.675252 8.048001 6.473085 8.134716 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807086 0.000000 39 H 3.112136 4.660651 2.414701 0.000000 40 H 5.009886 6.209470 6.026409 4.947787 0.000000 41 H 4.499227 6.267753 4.753828 2.497873 4.296042 42 H 6.248800 7.041068 4.525600 5.267603 4.288033 43 H 6.833541 5.631231 6.633600 8.310236 9.343371 44 H 7.179934 8.307801 3.719950 4.594419 6.798943 45 H 7.953366 6.666515 7.480551 9.285827 11.195889 46 H 5.599773 5.074415 4.191330 5.927635 9.422289 47 H 9.703189 8.499240 8.807772 10.712404 13.282496 48 H 7.902965 7.329401 6.275517 7.992182 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455583 7.578053 0.000000 44 H 5.572017 4.163240 9.349226 0.000000 45 H 11.632929 9.331831 2.300118 10.314471 0.000000 46 H 8.414607 7.799098 4.763046 7.313939 4.292612 47 H 13.168791 11.199497 4.723378 11.467341 2.457635 48 H 10.448735 9.981428 6.318032 8.882875 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523751521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102009397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2235 2107. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 1 cycles NFock= 1 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 0.000000108 -0.000001750 -0.000001123 2 9 0.000000114 -0.000001186 -0.000000438 3 9 -0.000000053 0.000000891 -0.000000233 4 8 -0.000000099 0.000000848 0.000000232 5 7 0.000000143 -0.000000385 0.000001528 6 7 0.000000026 -0.000000134 -0.000000705 7 7 -0.000000129 0.000000320 0.000001891 8 7 -0.000000109 -0.000000539 0.000002656 9 7 -0.000000025 0.000001055 0.000000439 10 6 0.000000044 0.000000064 -0.000000039 11 6 0.000000004 -0.000000203 -0.000000998 12 6 0.000000099 -0.000000660 0.000000667 13 6 -0.000000002 0.000000286 -0.000000096 14 6 -0.000000021 0.000000589 -0.000001617 15 6 0.000000073 -0.000000629 -0.000000903 16 6 -0.000000022 -0.000000375 -0.000000281 17 6 -0.000000074 0.000001145 0.000000011 18 6 0.000000003 -0.000000724 -0.000000689 19 6 0.000000035 -0.000000162 -0.000000347 20 6 -0.000000113 0.000001358 -0.000000023 21 6 0.000000157 -0.000000847 0.000001952 22 6 0.000000085 -0.000001622 -0.000000878 23 6 -0.000000043 0.000000702 -0.000000250 24 6 0.000000044 -0.000000327 -0.000000453 25 6 -0.000000071 0.000000141 0.000002532 26 6 0.000000063 -0.000000659 -0.000000555 27 6 -0.000000010 0.000000400 -0.000000222 28 6 -0.000000009 -0.000000299 -0.000000374 29 6 0.000000035 0.000000752 0.000000074 30 6 -0.000000021 0.000000415 -0.000000032 31 6 -0.000000133 0.000000827 0.000000190 32 1 0.000000040 -0.000000725 -0.000001209 33 1 0.000000037 -0.000000729 0.000000766 34 1 0.000000100 -0.000001329 0.000000443 35 1 -0.000000059 0.000001106 -0.000001365 36 1 -0.000000048 0.000000874 -0.000001672 37 1 -0.000000016 0.000000360 -0.000002273 38 1 -0.000000070 0.000000881 0.000000888 39 1 -0.000000107 0.000001666 0.000000166 40 1 0.000000051 -0.000000694 -0.000000507 41 1 -0.000000127 0.000002043 0.000000081 42 1 0.000000120 -0.000001495 0.000001628 43 1 0.000000128 -0.000002166 -0.000000936 44 1 -0.000000110 0.000000760 0.000003091 45 1 0.000000072 -0.000001399 -0.000000887 46 1 -0.000000051 0.000000819 -0.000000035 47 1 0.000000030 -0.000000749 -0.000000480 48 1 -0.000000091 0.000001485 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000786 RMS 0.000000171 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 163 164 DE= -5.23D-11 DEPred=-1.37D-11 R= 3.83D+00 Trust test= 3.83D+00 RLast= 9.83D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00286 0.00319 0.00442 0.00602 0.00746 Eigenvalues --- 0.00948 0.01219 0.01437 0.01533 0.01795 Eigenvalues --- 0.01867 0.02007 0.02100 0.02104 0.02149 Eigenvalues --- 0.02156 0.02165 0.02190 0.02206 0.02215 Eigenvalues --- 0.02217 0.02236 0.02242 0.02265 0.02277 Eigenvalues --- 0.02283 0.02288 0.02374 0.02500 0.02530 Eigenvalues --- 0.02565 0.02863 0.03013 0.03783 0.04715 Eigenvalues --- 0.05028 0.05203 0.05387 0.05578 0.05630 Eigenvalues --- 0.05703 0.06044 0.06137 0.06782 0.07888 Eigenvalues --- 0.08111 0.08221 0.09350 0.11862 0.14326 Eigenvalues --- 0.14898 0.15126 0.15573 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16019 Eigenvalues --- 0.16032 0.16108 0.16155 0.16367 0.17153 Eigenvalues --- 0.18003 0.19597 0.21290 0.22004 0.22497 Eigenvalues --- 0.22806 0.23371 0.23447 0.24005 0.24329 Eigenvalues --- 0.24403 0.24754 0.24896 0.24981 0.25175 Eigenvalues --- 0.25733 0.25863 0.26716 0.27337 0.28971 Eigenvalues --- 0.29555 0.29831 0.31405 0.31707 0.31969 Eigenvalues --- 0.32931 0.33136 0.34137 0.34517 0.34570 Eigenvalues --- 0.34704 0.34795 0.34890 0.35152 0.35476 Eigenvalues --- 0.35499 0.35506 0.35613 0.35658 0.35737 Eigenvalues --- 0.35848 0.35995 0.36113 0.36316 0.36805 Eigenvalues --- 0.40057 0.40784 0.42167 0.42251 0.43156 Eigenvalues --- 0.43932 0.45024 0.45963 0.46467 0.46747 Eigenvalues --- 0.47118 0.47356 0.47743 0.47855 0.48102 Eigenvalues --- 0.48916 0.50090 0.50538 0.52217 0.52858 Eigenvalues --- 0.53540 0.54786 0.56571 0.61331 0.63503 Eigenvalues --- 0.65051 1.04558 1.27894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.19475157D-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= 2.86210928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 0.00000 0.00000 -0.00001 -0.00001 -2.82996 D6 -0.74460 -0.00000 0.00000 -0.00001 -0.00001 -0.74461 D7 1.37091 -0.00000 0.00000 -0.00001 -0.00001 1.37090 D8 3.03571 -0.00000 0.00000 -0.00002 -0.00002 3.03569 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00000 0.00000 -1.03267 D11 1.05083 0.00000 0.00000 -0.00000 -0.00000 1.05083 D12 3.11659 0.00000 0.00000 -0.00000 -0.00000 3.11659 D13 1.96418 0.00000 0.00000 -0.00002 -0.00002 1.96416 D14 -2.23550 0.00000 0.00000 -0.00003 -0.00003 -2.23553 D15 -0.16975 0.00000 0.00000 -0.00003 -0.00003 -0.16977 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 0.00000 0.00000 -0.00000 -0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00002 0.00002 -3.02672 D19 0.11945 0.00000 0.00000 0.00002 0.00002 0.11947 D20 -0.00581 -0.00000 0.00000 0.00000 0.00000 -0.00580 D21 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14058 D22 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 0.00000 0.00000 0.00001 0.00001 -0.90486 D31 1.26215 0.00000 0.00000 0.00001 0.00001 1.26216 D32 -2.97464 -0.00000 0.00000 0.00001 0.00001 -2.97464 D33 -2.97529 -0.00000 0.00000 0.00001 0.00001 -2.97528 D34 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80827 D35 1.23812 -0.00000 0.00000 0.00001 0.00001 1.23812 D36 1.19094 0.00000 0.00000 0.00001 0.00001 1.19095 D37 -2.92523 0.00000 0.00000 0.00001 0.00001 -2.92523 D38 -0.87884 0.00000 0.00000 0.00001 0.00001 -0.87883 D39 1.23647 0.00000 0.00000 0.00001 0.00001 1.23648 D40 -0.84736 0.00000 0.00000 0.00001 0.00001 -0.84734 D41 -2.95359 0.00000 0.00000 0.00001 0.00001 -2.95358 D42 -2.99251 0.00000 0.00000 0.00001 0.00001 -2.99249 D43 1.20685 0.00000 0.00000 0.00002 0.00002 1.20687 D44 -0.89939 0.00000 0.00000 0.00001 0.00001 -0.89937 D45 -0.88366 0.00000 0.00000 0.00001 0.00001 -0.88364 D46 -2.96748 0.00000 0.00000 0.00001 0.00001 -2.96747 D47 1.20947 0.00000 0.00000 0.00001 0.00001 1.20948 D48 -3.05924 0.00000 0.00000 0.00001 0.00001 -3.05923 D49 0.07891 0.00000 0.00000 0.00001 0.00001 0.07891 D50 1.16215 -0.00000 0.00000 0.00001 0.00001 1.16216 D51 -1.98289 -0.00000 0.00000 0.00001 0.00001 -1.98288 D52 -0.95619 0.00000 0.00000 0.00000 0.00000 -0.95618 D53 2.18196 0.00000 0.00000 0.00000 0.00000 2.18196 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07344 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11359 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05869 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92871 -0.00000 0.00000 -0.00001 -0.00001 1.92870 D64 -1.21800 -0.00000 0.00000 -0.00001 -0.00001 -1.21801 D65 -2.17720 -0.00000 0.00000 -0.00001 -0.00001 -2.17721 D66 0.95927 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0.00000 0.00000 0.00000 -0.00775 D85 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93289 -0.00000 0.00000 0.00001 0.00001 -2.93287 D90 0.21054 -0.00000 0.00000 0.00001 0.00001 0.21055 D91 0.22429 -0.00000 0.00000 0.00001 0.00001 0.22430 D92 -2.91547 -0.00000 0.00000 0.00001 0.00001 -2.91546 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.841889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717578 2.594859 2 9 0 -3.548869 -0.960022 1.777155 3 9 0 -6.994220 -0.946781 -1.385101 4 8 0 -0.814737 0.224340 -1.276520 5 7 0 -2.100910 2.015157 0.698648 6 7 0 1.550651 -1.061452 0.252427 7 7 0 -1.835359 2.723434 -0.423135 8 7 0 -3.641171 3.568898 0.632046 9 7 0 8.615240 1.015976 -1.665420 10 6 0 -1.510276 -0.227853 -0.142817 11 6 0 -0.881160 -1.590416 0.278628 12 6 0 -1.349922 0.812095 0.993750 13 6 0 -2.997592 -0.431971 -0.467432 14 6 0 -0.814164 -2.562905 -0.903298 15 6 0 0.484002 -1.421552 0.894134 16 6 0 -3.942750 -0.784132 0.493873 17 6 0 -3.470358 -0.264290 -1.768847 18 6 0 2.651116 -0.991315 1.079924 19 6 0 -5.287141 -0.962649 0.219569 20 6 0 -4.810688 -0.434016 -2.097291 21 6 0 -3.184590 2.525693 1.303054 22 6 0 2.406357 -1.310028 2.386944 23 6 0 -5.698078 -0.780116 -1.091647 24 6 0 3.944765 -0.575512 0.504436 25 6 0 -2.785637 3.642694 -0.415877 26 6 0 5.143245 -0.716571 1.213981 27 6 0 3.977291 -0.024049 -0.781750 28 6 0 6.345952 -0.307076 0.661190 29 6 0 5.175282 0.386857 -1.344799 30 6 0 6.365660 0.248572 -0.623053 31 6 0 7.609895 0.672930 -1.200390 32 1 0 -1.538163 -2.008862 1.046682 33 1 0 -0.293296 1.071717 1.084101 34 1 0 -1.708847 0.423968 1.946037 35 1 0 -0.148181 -2.172040 -1.673125 36 1 0 -1.807140 -2.710089 -1.334763 37 1 0 -0.434969 -3.531393 -0.568742 38 1 0 -0.996070 1.174854 -1.371544 39 1 0 -2.754140 -0.000372 -2.537223 40 1 0 -5.985235 -1.232217 1.001587 41 1 0 -5.166331 -0.301498 -3.111700 42 1 0 -3.592562 2.113074 2.214409 43 1 0 3.089861 -1.315474 3.222836 44 1 0 -2.856169 4.391320 -1.191451 45 1 0 5.145776 -1.161770 2.202964 46 1 0 3.049092 0.078200 -1.331567 47 1 0 7.270725 -0.420740 1.215322 48 1 0 5.193867 0.815779 -2.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442535 0.000000 3 F 8.742490 4.676589 0.000000 4 O 4.605635 4.266511 6.290415 0.000000 5 N 5.066108 3.480151 6.087657 2.960161 0.000000 6 N 2.560480 5.323551 8.701119 3.096126 4.795679 7 N 5.960114 4.620091 6.403882 2.831149 1.352985 8 N 7.148108 4.672356 5.975213 4.776759 2.188824 9 N 9.352003 12.795368 15.734874 9.471136 11.019214 10 C 3.850974 2.894516 5.668665 1.404826 2.467389 11 C 2.836694 3.124044 6.368027 2.390865 3.829408 12 C 3.657729 2.930783 6.372650 2.405411 1.448594 13 C 5.008639 2.370847 4.132818 2.418723 2.855208 14 C 3.924683 4.151226 6.406019 2.812122 5.018027 15 C 1.746906 4.154129 7.832249 3.017850 4.304759 16 C 5.227036 1.353843 3.587264 3.733065 3.357131 17 C 6.243274 3.614462 3.609800 2.744716 3.627643 18 C 2.535911 6.239145 9.955443 4.363804 5.636134 19 C 6.532816 2.334025 2.342933 4.863087 4.387358 20 C 7.389336 4.108552 2.353286 4.132157 4.599849 21 C 5.930202 3.536619 5.813565 4.191256 1.341759 22 C 1.716892 5.996587 10.135636 5.113775 5.850013 23 C 7.487780 3.589080 1.339357 4.989001 4.894724 24 C 3.983820 7.610664 11.107186 5.144359 6.580233 25 C 7.092865 5.155280 6.301972 4.038601 2.088036 26 C 4.711247 8.713741 12.414761 6.525754 7.759233 27 C 4.967389 8.004195 11.026764 4.823902 6.579854 28 C 6.084895 9.978937 13.511355 7.437243 8.760345 29 C 6.286412 9.363305 12.242426 5.992612 7.731106 30 C 6.763059 10.272273 13.434879 7.210112 8.749316 31 C 8.194838 11.664061 14.694820 8.436910 9.985372 32 H 2.779294 2.382560 6.067136 3.302696 4.078055 33 H 3.339799 3.899621 7.421164 2.561734 2.075120 34 H 3.325768 2.308599 6.396139 3.350247 2.059509 35 H 4.385401 4.993806 6.960780 2.518776 5.193369 36 H 4.793110 3.972454 5.478830 3.098246 5.152573 37 H 3.834856 4.670284 7.097213 3.840664 5.928393 38 H 5.210824 4.581352 6.362337 0.972311 2.492484 39 H 6.448017 4.490700 4.494592 2.324038 3.867806 40 H 6.939621 2.571279 2.606876 5.834842 5.072000 41 H 8.342146 5.191410 2.595903 4.751922 5.411325 42 H 5.804303 3.104355 5.821551 4.844606 2.128883 43 H 2.454333 6.803608 11.093138 6.153139 6.663988 44 H 8.041792 6.158679 6.756944 4.640949 3.128744 45 H 4.446542 8.707403 12.660960 7.039589 8.054210 46 H 4.890844 7.367167 10.095621 3.866983 5.864819 47 H 6.788562 10.847584 14.509568 8.485287 9.696808 48 H 7.106886 9.825593 12.351861 6.130639 7.992962 6 7 8 9 10 6 N 0.000000 7 N 5.123163 0.000000 8 N 6.967013 2.255920 0.000000 9 N 7.609354 10.661787 12.728527 0.000000 10 C 3.196933 2.982340 4.422267 10.314627 0.000000 11 C 2.488814 4.473508 5.861834 10.037640 1.558840 12 C 3.531723 2.428256 3.602862 10.315872 1.548868 13 C 4.647683 3.362935 4.198810 11.763911 1.535951 14 C 3.030250 5.405439 6.924468 10.114489 2.552522 15 C 1.295840 4.929050 6.479995 8.866222 2.545060 16 C 5.505694 4.193450 4.365652 12.868802 2.575219 17 C 5.470973 3.662056 4.526234 12.153661 2.547002 18 C 1.378657 6.015563 7.783895 6.865633 4.403993 19 C 6.838585 5.090685 4.838830 14.168428 3.864706 20 C 6.810396 4.650255 4.984011 13.510905 3.841248 21 C 6.032738 2.199831 1.321740 12.260795 3.532122 22 C 2.313047 6.492881 7.965939 7.770597 4.786524 23 C 7.377653 5.257601 5.110372 14.436975 4.329314 24 C 2.455897 6.719617 8.645163 5.390218 5.504296 25 C 6.432652 1.322165 1.354817 11.766096 4.084390 26 C 3.735005 7.950767 9.791316 4.831917 6.808017 27 C 2.834486 6.439267 8.541022 4.834573 5.528397 28 C 4.871455 8.791677 10.712920 3.509024 7.897659 29 C 4.217425 7.447022 9.579308 3.511681 6.820507 30 C 5.066255 8.568642 10.617745 2.595390 7.904934 31 C 6.467858 9.696468 11.761417 1.159592 9.225367 32 H 3.327041 4.964202 5.975447 10.936030 2.141886 33 H 2.939767 2.716227 4.201016 9.323357 2.162234 34 H 3.962211 3.304016 3.918040 10.953533 2.197183 35 H 2.797711 5.326792 7.104447 9.325292 2.824360 36 H 4.063489 5.509540 6.830643 11.073343 2.769541 37 H 3.273777 6.411330 7.882623 10.187618 3.500153 38 H 3.758208 2.000496 4.091745 9.617114 1.934365 39 H 5.238250 3.568283 4.854975 11.447961 2.707790 40 H 7.574958 5.907494 5.355549 15.011369 4.726908 41 H 7.550677 5.241562 5.596580 13.919741 4.710247 42 H 6.354497 3.227528 2.150735 12.856405 3.920761 43 H 3.355149 7.339187 8.710687 7.736958 5.802741 44 H 7.158042 2.101002 2.148895 11.967073 4.924208 45 H 4.091403 8.409961 10.102348 5.634196 7.118842 46 H 2.460318 5.628531 7.797459 5.654458 4.721719 47 H 5.835831 9.771956 11.633009 3.488632 8.887504 48 H 4.849661 7.531577 9.719689 3.493040 7.131873 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525448 2.529342 0.000000 14 C 1.532049 3.908511 3.081917 0.000000 15 C 1.506993 2.891778 3.867121 2.493730 0.000000 16 C 3.173289 3.085543 1.393360 3.860592 4.490284 17 C 3.557346 3.645105 1.394742 3.617758 4.905883 18 C 3.671235 4.389536 5.883458 4.290831 2.217207 19 C 4.450871 4.387569 2.448597 4.881513 5.828526 20 C 4.735341 4.804605 2.437983 4.682947 6.160974 21 C 4.826758 2.529445 3.452154 6.031645 5.404306 22 C 3.915530 4.533655 6.174229 4.771494 2.436466 23 C 5.073160 5.078432 2.793470 5.202541 6.524790 24 C 4.936656 5.495325 7.011523 5.345920 3.583926 25 C 5.612024 3.472840 4.080500 6.529452 6.168732 26 C 6.158892 6.674320 8.317534 6.586544 4.723119 27 C 5.213680 5.677213 6.993868 5.423893 4.118819 28 C 7.350133 7.783933 9.412289 7.668354 5.971497 29 C 6.574618 6.944633 8.260515 6.691000 5.503750 30 C 7.530691 7.903279 9.389241 7.715751 6.299609 31 C 8.911130 9.225613 10.690033 9.029045 7.717009 32 H 1.093918 2.827726 2.628508 2.152571 2.111245 33 H 2.842767 1.091800 3.461438 4.175110 2.618524 34 H 2.742820 1.089183 2.866763 4.223811 3.053036 35 H 2.164459 4.178692 3.549743 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705785 4.022898 1.092559 2.726893 38 H 3.222265 2.418971 2.721286 3.771364 3.750364 39 H 3.737020 3.885833 2.128281 3.605522 4.927426 40 H 5.167452 5.066103 3.424095 5.669153 6.472899 41 H 5.614119 5.714874 3.422368 5.378880 7.016230 42 H 4.981445 2.865656 3.744798 6.269320 5.554735 43 H 4.951056 5.404355 7.173266 5.815710 3.496371 44 H 6.468614 4.455865 4.879380 7.253556 7.021103 45 H 6.341195 6.895827 8.601050 6.865343 4.848985 46 H 4.563320 5.029615 6.129387 4.699319 3.712504 47 H 8.288471 8.711173 10.405293 8.628027 6.867633 48 H 7.039494 7.344184 8.494968 7.041087 6.135959 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790913 0.000000 19 C 1.383653 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129194 2.423696 0.000000 21 C 3.490634 4.159596 6.817228 4.214640 4.792329 22 C 6.646160 7.273234 1.367401 8.000506 8.541750 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890281 7.762005 1.475671 9.244410 9.134931 25 C 4.665121 4.190930 7.298613 5.279252 4.852581 26 C 9.114738 9.126663 2.510810 10.480571 10.494053 27 C 8.058040 7.516619 2.481970 9.365539 8.895353 28 C 10.301115 10.112707 3.780917 11.659916 11.493300 29 C 9.374990 8.680489 3.761655 10.664460 10.047869 30 C 10.420045 9.915802 4.270280 11.745844 11.293807 31 C 11.766782 11.134340 5.706052 13.077650 12.502025 32 H 2.754560 3.834594 4.311214 3.979134 4.803553 33 H 4.136552 4.474143 3.595230 5.461186 5.726720 34 H 2.925510 4.168570 4.665025 4.208038 5.167790 35 H 4.584858 3.832171 4.099934 5.608371 4.993958 36 H 3.407940 2.989424 5.353592 4.192839 3.844900 37 H 4.580515 4.618203 4.323658 5.546481 5.574686 38 H 4.000042 2.889825 4.899382 5.051124 4.203152 39 H 3.348824 1.083062 6.578945 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163554 8.897080 3.398392 1.083083 42 H 3.387724 4.640379 7.064546 4.038694 5.153858 43 H 7.562221 8.310136 2.211255 8.906080 9.565532 44 H 5.550341 4.731313 8.028829 6.046949 5.284370 45 H 9.255534 9.529874 2.741095 10.621641 10.869820 46 H 7.277480 6.543068 2.667871 8.542960 7.913586 47 H 11.242534 11.149018 4.656680 12.608932 12.527335 48 H 9.698969 8.749965 4.629153 10.934680 10.085245 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793807 8.835342 0.000000 24 C 7.815559 2.539694 9.776184 0.000000 25 C 2.088440 7.703380 5.338560 7.996158 0.000000 26 C 8.937172 3.036213 11.083964 1.399895 9.193846 27 C 7.882901 3.763269 9.709812 1.399801 7.701692 28 C 9.963322 4.416395 12.180101 2.421224 10.007331 29 C 9.026251 4.946945 10.938732 2.420742 8.650988 30 C 10.005121 5.212043 12.116582 2.794831 9.762645 31 C 11.234806 6.624039 13.387505 4.230628 10.839836 32 H 4.831007 4.224205 4.836027 5.693068 5.969535 33 H 3.243697 3.828607 6.113497 4.583725 3.882219 34 H 2.647356 4.487320 5.156676 5.919502 4.135011 35 H 6.336096 4.873694 5.751254 4.903355 6.507533 36 H 6.022363 5.793517 4.350092 6.404958 6.493047 37 H 6.910305 4.663012 5.961818 5.391755 7.550929 38 H 3.710507 5.646005 5.099915 5.567309 3.194696 39 H 4.616711 7.252127 3.371122 7.379553 4.215807 40 H 4.696422 8.505532 2.160668 9.964102 6.000949 41 H 5.604495 9.412641 2.142998 9.806304 5.337772 42 H 1.080399 6.909010 4.871729 8.183141 3.147900 43 H 7.603214 1.079780 9.804553 2.944164 8.505595 44 H 3.132249 8.544264 5.901708 8.590585 1.080246 45 H 9.154355 2.749590 11.339722 2.161278 9.635793 46 H 7.196544 4.020896 8.792454 2.144873 6.898418 47 H 10.862908 5.081890 13.177295 3.404603 10.968260 48 H 9.294962 5.885238 11.078830 3.404178 8.681434 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720787 3.722478 2.454270 2.455612 1.435798 32 H 6.807292 6.140267 8.074896 7.518576 8.387755 33 H 5.724580 4.787485 6.794080 6.022784 6.923412 34 H 6.984834 6.322476 8.189325 7.630347 8.475179 35 H 6.201046 4.735815 7.148488 5.915658 7.027955 36 H 7.666686 6.401585 8.731049 7.638416 8.720945 37 H 6.497523 5.640468 7.608537 6.886934 7.780722 38 H 6.924855 5.149713 7.761018 6.221514 7.457433 39 H 8.772296 6.956609 9.650677 8.027923 9.321844 40 H 11.142445 10.192737 12.370526 11.518857 12.544991 41 H 11.187992 9.439888 12.114759 10.514025 11.810282 42 H 9.236995 8.417063 10.346191 9.618881 10.521110 43 H 2.934377 4.300235 4.263921 5.301905 5.288474 44 H 9.791184 8.146135 10.496963 8.975714 10.125590 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236404 3.322809 0.000000 34 H 9.838746 2.599352 1.779409 0.000000 35 H 8.276779 3.058762 4.259732 4.719456 0.000000 36 H 10.007168 2.497068 4.737583 4.538240 1.776550 37 H 9.099183 2.478857 4.892911 4.857134 1.774753 38 H 8.622287 4.034566 2.556310 3.475374 3.465771 39 H 10.471564 4.284508 4.507674 4.623021 3.500547 40 H 13.903447 4.514605 6.141099 4.682139 6.489110 41 H 12.955098 5.776749 6.575480 6.169376 5.545291 42 H 11.799572 4.751262 3.639667 2.544305 6.733415 43 H 6.629433 5.160915 4.660323 5.261508 5.932037 44 H 11.106979 6.907149 4.771396 5.186527 7.116383 45 H 4.584848 6.835904 5.985300 7.040343 6.638576 46 H 4.601286 5.572684 4.241944 5.787938 3.924640 47 H 2.673353 8.952490 7.710970 9.048767 8.151708 48 H 2.675252 8.048007 6.473093 8.134715 6.157082 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968875 4.807087 0.000000 39 H 3.112119 4.660641 2.414700 0.000000 40 H 5.009902 6.209476 6.026401 4.947787 0.000000 41 H 4.499219 6.267746 4.753824 2.497873 4.296041 42 H 6.248780 7.041046 4.525603 5.267600 4.287982 43 H 6.833542 5.631234 6.633618 8.310242 9.343353 44 H 7.179904 8.307789 3.719954 4.594396 6.798871 45 H 7.953354 6.666497 7.480587 9.285843 11.195877 46 H 5.599782 5.074420 4.191370 5.927670 9.422307 47 H 9.703179 8.499221 8.807820 10.712433 13.282494 48 H 7.902970 7.329399 6.275566 7.992227 11.846298 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455582 7.578037 0.000000 44 H 5.571961 4.163239 9.349262 0.000000 45 H 11.632939 9.331842 2.300119 10.314552 0.000000 46 H 8.414643 7.799117 4.763043 7.314010 4.292612 47 H 13.168815 11.199526 4.723376 11.467452 2.457635 48 H 10.448784 9.981464 6.318028 8.882984 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832989 0.0629143 0.0598410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528590296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106847047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 774. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000113 -0.000001627 -0.000000912 2 9 0.000000073 -0.000001284 -0.000000254 3 9 -0.000000099 0.000000899 -0.000000348 4 8 -0.000000011 0.000000779 0.000000367 5 7 -0.000000022 -0.000000556 0.000001184 6 7 -0.000000241 -0.000000316 -0.000000642 7 7 -0.000000368 -0.000000132 0.000002062 8 7 0.000000259 0.000000004 0.000002616 9 7 -0.000000243 0.000001212 0.000000429 10 6 -0.000000018 0.000000093 -0.000000014 11 6 0.000000031 -0.000000212 -0.000000832 12 6 0.000000059 -0.000000666 0.000000614 13 6 -0.000000141 0.000000236 0.000000073 14 6 -0.000000014 0.000000657 -0.000001573 15 6 0.000000111 -0.000000525 -0.000001376 16 6 0.000000231 -0.000000191 -0.000000703 17 6 -0.000000135 0.000001187 0.000000054 18 6 0.000000212 -0.000000396 -0.000000567 19 6 -0.000000207 -0.000000211 -0.000000453 20 6 0.000000074 0.000001408 -0.000000068 21 6 0.000000113 -0.000001073 0.000001809 22 6 0.000000148 -0.000001894 -0.000001020 23 6 -0.000000023 0.000000638 -0.000000003 24 6 -0.000000100 -0.000000337 -0.000000537 25 6 0.000000111 0.000000425 0.000002684 26 6 -0.000000089 -0.000000873 -0.000000624 27 6 -0.000000087 0.000000421 0.000000047 28 6 0.000000047 -0.000000482 -0.000000188 29 6 -0.000000323 0.000000898 -0.000000028 30 6 -0.000000124 0.000000399 0.000000130 31 6 0.000000557 0.000000856 -0.000000085 32 1 0.000000047 -0.000000731 -0.000001191 33 1 0.000000039 -0.000000789 0.000000871 34 1 0.000000052 -0.000001339 0.000000377 35 1 -0.000000055 0.000001072 -0.000001403 36 1 -0.000000018 0.000000858 -0.000001660 37 1 0.000000011 0.000000347 -0.000002288 38 1 -0.000000060 0.000000907 0.000000846 39 1 -0.000000084 0.000001670 0.000000204 40 1 0.000000073 -0.000000710 -0.000000487 41 1 -0.000000142 0.000002043 0.000000074 42 1 0.000000017 -0.000001555 0.000001668 43 1 0.000000133 -0.000002174 -0.000000938 44 1 -0.000000019 0.000000825 0.000003166 45 1 0.000000114 -0.000001408 -0.000000903 46 1 -0.000000032 0.000000821 -0.000000028 47 1 0.000000090 -0.000000732 -0.000000478 48 1 -0.000000060 0.000001558 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001044 RMS 0.000000192 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= 6.73D-11 DEPred=-1.84D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00286 0.00319 0.00442 0.00602 0.00746 Eigenvalues --- 0.00948 0.01219 0.01437 0.01533 0.01795 Eigenvalues --- 0.01867 0.02007 0.02100 0.02104 0.02149 Eigenvalues --- 0.02156 0.02165 0.02190 0.02206 0.02215 Eigenvalues --- 0.02217 0.02236 0.02242 0.02265 0.02277 Eigenvalues --- 0.02283 0.02288 0.02374 0.02500 0.02530 Eigenvalues --- 0.02565 0.02863 0.03013 0.03783 0.04715 Eigenvalues --- 0.05028 0.05203 0.05387 0.05578 0.05630 Eigenvalues --- 0.05703 0.06044 0.06137 0.06782 0.07888 Eigenvalues --- 0.08111 0.08221 0.09350 0.11862 0.14326 Eigenvalues --- 0.14898 0.15126 0.15573 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16019 Eigenvalues --- 0.16032 0.16108 0.16155 0.16367 0.17153 Eigenvalues --- 0.18003 0.19597 0.21290 0.22004 0.22497 Eigenvalues --- 0.22806 0.23371 0.23447 0.24005 0.24329 Eigenvalues --- 0.24403 0.24754 0.24896 0.24981 0.25175 Eigenvalues --- 0.25733 0.25863 0.26716 0.27337 0.28971 Eigenvalues --- 0.29555 0.29831 0.31405 0.31707 0.31969 Eigenvalues --- 0.32931 0.33136 0.34137 0.34517 0.34570 Eigenvalues --- 0.34704 0.34795 0.34890 0.35152 0.35476 Eigenvalues --- 0.35499 0.35506 0.35613 0.35658 0.35737 Eigenvalues --- 0.35848 0.35995 0.36113 0.36316 0.36805 Eigenvalues --- 0.40057 0.40784 0.42167 0.42251 0.43156 Eigenvalues --- 0.43932 0.45024 0.45963 0.46467 0.46747 Eigenvalues --- 0.47118 0.47356 0.47743 0.47855 0.48102 Eigenvalues --- 0.48916 0.50090 0.50538 0.52217 0.52858 Eigenvalues --- 0.53540 0.54786 0.56571 0.61331 0.63503 Eigenvalues --- 0.65051 1.04558 1.27894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.01176736D-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: 0.20997 0.79003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 -0.00000 0.00000 2.20850 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 0.00000 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0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.798197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717594 2.594863 2 9 0 -3.548880 -0.960037 1.777152 3 9 0 -6.994220 -0.946778 -1.385117 4 8 0 -0.814734 0.224325 -1.276513 5 7 0 -2.100898 2.015152 0.698646 6 7 0 1.550644 -1.061461 0.252430 7 7 0 -1.835327 2.723428 -0.423133 8 7 0 -3.641120 3.568932 0.632048 9 7 0 8.615215 1.016014 -1.665430 10 6 0 -1.510278 -0.227865 -0.142813 11 6 0 -0.881165 -1.590429 0.278636 12 6 0 -1.349926 0.812082 0.993755 13 6 0 -2.997593 -0.431978 -0.467432 14 6 0 -0.814173 -2.562920 -0.903289 15 6 0 0.483997 -1.421565 0.894139 16 6 0 -3.942756 -0.784141 0.493869 17 6 0 -3.470355 -0.264292 -1.768848 18 6 0 2.651111 -0.991322 1.079925 19 6 0 -5.287146 -0.962654 0.219559 20 6 0 -4.810685 -0.434014 -2.097297 21 6 0 -3.184566 2.525712 1.303053 22 6 0 2.406356 -1.310041 2.386944 23 6 0 -5.698079 -0.780116 -1.091658 24 6 0 3.944756 -0.575511 0.504436 25 6 0 -2.785582 3.642712 -0.415873 26 6 0 5.143238 -0.716554 1.213981 27 6 0 3.977277 -0.024054 -0.781753 28 6 0 6.345940 -0.307051 0.661187 29 6 0 5.175263 0.386860 -1.344805 30 6 0 6.365643 0.248590 -0.623059 31 6 0 7.609873 0.672959 -1.200399 32 1 0 -1.538169 -2.008872 1.046691 33 1 0 -0.293297 1.071694 1.084119 34 1 0 -1.708865 0.423958 1.946038 35 1 0 -0.148190 -2.172057 -1.673118 36 1 0 -1.807149 -2.710104 -1.334753 37 1 0 -0.434977 -3.531407 -0.568732 38 1 0 -0.996058 1.174841 -1.371536 39 1 0 -2.754134 -0.000373 -2.537221 40 1 0 -5.985243 -1.232224 1.001575 41 1 0 -5.166324 -0.301493 -3.111707 42 1 0 -3.592550 2.113099 2.214404 43 1 0 3.089862 -1.315489 3.222835 44 1 0 -2.856094 4.391344 -1.191443 45 1 0 5.145773 -1.161747 2.202967 46 1 0 3.049076 0.078183 -1.331571 47 1 0 7.270714 -0.420702 1.215321 48 1 0 5.193844 0.815777 -2.340301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605631 4.266513 6.290415 0.000000 5 N 5.066112 3.480169 6.087667 2.960158 0.000000 6 N 2.560480 5.323552 8.701115 3.096114 4.795666 7 N 5.960109 4.620111 6.403905 2.831145 1.352985 8 N 7.148114 4.672400 5.975271 4.776763 2.188824 9 N 9.352004 12.795365 15.734853 9.471112 11.019175 10 C 3.850976 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124043 6.368029 2.390864 3.829409 12 C 3.657732 2.930788 6.372650 2.405412 1.448595 13 C 5.008645 2.370848 4.132818 2.418723 2.855214 14 C 3.924682 4.151220 6.406017 2.812122 5.018028 15 C 1.746906 4.154133 7.832251 3.017844 4.304756 16 C 5.227045 1.353844 3.587265 3.733065 3.357144 17 C 6.243278 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239150 9.955441 4.363792 5.636120 19 C 6.532827 2.334024 2.342933 4.863088 4.387372 20 C 7.389342 4.108552 2.353286 4.132157 4.599854 21 C 5.930212 3.536656 5.813596 4.191258 1.341758 22 C 1.716892 5.996598 10.135641 5.113767 5.850009 23 C 7.487789 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610667 11.107179 5.144342 6.580211 25 C 7.092863 5.155315 6.302022 4.038603 2.088036 26 C 4.711248 8.713745 12.414757 6.525737 7.759207 27 C 4.967388 8.004192 11.026750 4.823883 6.579829 28 C 6.084896 9.978940 13.511346 7.437223 8.760314 29 C 6.286412 9.363302 12.242407 5.992591 7.731077 30 C 6.763059 10.272271 13.434864 7.210091 8.749284 31 C 8.194839 11.664058 14.694802 8.436888 9.985336 32 H 2.779296 2.382559 6.067143 3.302696 4.078060 33 H 3.339787 3.899620 7.421166 2.561740 2.075120 34 H 3.325786 2.308597 6.396130 3.350247 2.059509 35 H 4.385400 4.993801 6.960774 2.518774 5.193366 36 H 4.793108 3.972444 5.478828 3.098250 5.152577 37 H 3.834853 4.670279 7.097214 3.840663 5.928395 38 H 5.210819 4.581358 6.362342 0.972311 2.492478 39 H 6.448018 4.490700 4.494592 2.324037 3.867802 40 H 6.939633 2.571278 2.606877 5.834842 5.072017 41 H 8.342151 5.191410 2.595902 4.751921 5.411327 42 H 5.804321 3.104394 5.821577 4.844609 2.128883 43 H 2.454333 6.803620 11.093145 6.153131 6.663985 44 H 8.041786 6.158716 6.757006 4.640952 3.128744 45 H 4.446545 8.707410 12.660962 7.039574 8.054186 46 H 4.890843 7.367163 10.095603 3.866965 5.864799 47 H 6.788564 10.847588 14.509561 8.485268 9.696775 48 H 7.106885 9.825587 12.351837 6.130617 7.992932 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609353 10.661725 12.728454 0.000000 10 C 3.196927 2.982343 4.422280 10.314612 0.000000 11 C 2.488813 4.473507 5.861848 10.037638 1.558840 12 C 3.531718 2.428256 3.602863 10.315856 1.548867 13 C 4.647678 3.362948 4.198841 11.763894 1.535951 14 C 3.030252 5.405440 6.924486 10.114494 2.552522 15 C 1.295839 4.929040 6.479996 8.866222 2.545058 16 C 5.505692 4.193470 4.365698 12.868791 2.575219 17 C 5.470967 3.662067 4.526264 12.153637 2.547002 18 C 1.378657 6.015536 7.783873 6.865633 4.403988 19 C 6.838583 5.090708 4.838886 14.168415 3.864707 20 C 6.810390 4.650271 4.984053 13.510880 3.841248 21 C 6.032730 2.199831 1.321740 12.260747 3.532131 22 C 2.313047 6.492864 7.965928 7.770599 4.786522 23 C 7.377649 5.257623 5.110426 14.436955 4.329314 24 C 2.455896 6.719578 8.645126 5.390219 5.504288 25 C 6.432630 1.322165 1.354816 11.766015 4.084401 26 C 3.735006 7.950722 9.791271 4.831918 6.808009 27 C 2.834483 6.439226 8.540981 4.834573 5.528386 28 C 4.871456 8.791625 10.712864 3.509025 7.897649 29 C 4.217423 7.446972 9.579256 3.511681 6.820494 30 C 5.066254 8.568588 10.617687 2.595391 7.904922 31 C 6.467858 9.696410 11.761351 1.159592 9.225353 32 H 3.327041 4.964206 5.975469 10.936030 2.141887 33 H 2.939758 2.716227 4.201010 9.323343 2.162234 34 H 3.962218 3.304016 3.918040 10.953532 2.197181 35 H 2.797713 5.326788 7.104457 9.325296 2.824358 36 H 4.063490 5.509548 6.830670 11.073346 2.769542 37 H 3.273780 6.411329 7.882642 10.187629 3.500153 38 H 3.758191 2.000491 4.091745 9.617077 1.934365 39 H 5.238241 3.568286 4.854992 11.447933 2.707789 40 H 7.574957 5.907519 5.355610 15.011358 4.726909 41 H 7.550670 5.241576 5.596618 13.919711 4.710246 42 H 6.354496 3.227528 2.150735 12.856370 3.920770 43 H 3.355149 7.339170 8.710675 7.736962 5.802741 44 H 7.158015 2.101002 2.148895 11.966973 4.924219 45 H 4.091406 8.409919 10.102306 5.634197 7.118836 46 H 2.460314 5.628497 7.797426 5.654458 4.721708 47 H 5.835832 9.771902 11.632950 3.488633 8.887494 48 H 4.849658 7.531528 9.719635 3.493040 7.131858 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860588 4.490286 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389532 5.883455 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881509 5.828529 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826769 2.529446 3.452174 6.031657 5.404309 22 C 3.915530 4.533656 6.174231 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202539 6.524792 24 C 4.936655 5.495316 7.011515 5.345922 3.583926 25 C 5.612033 3.472841 4.080528 6.529464 6.168726 26 C 6.158893 6.674309 8.317528 6.586550 4.723120 27 C 5.213676 5.677204 6.993856 5.423892 4.118817 28 C 7.350133 7.783920 9.412280 7.668360 5.971497 29 C 6.574615 6.944621 8.260500 6.691000 5.503748 30 C 7.530689 7.903266 9.389228 7.715755 6.299608 31 C 8.911128 9.225598 10.690018 9.029050 7.717009 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175107 2.618514 34 H 2.742822 1.089183 2.866755 4.223811 3.053046 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771365 3.750356 39 H 3.737022 3.885830 2.128281 3.605528 4.927424 40 H 5.167452 5.066105 3.424095 5.669147 6.472902 41 H 5.614122 5.714872 3.422368 5.378883 7.016230 42 H 4.981459 2.865657 3.744815 6.269334 5.554745 43 H 4.951056 5.404357 7.173268 5.815709 3.496371 44 H 6.468623 4.455866 4.879411 7.253569 7.021094 45 H 6.341199 6.895817 8.601047 6.865352 4.848988 46 H 4.563314 5.029609 6.129373 4.699313 3.712500 47 H 8.288473 8.711159 10.405284 8.628036 6.867635 48 H 7.039488 7.344172 8.494950 7.041084 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790908 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490667 4.159612 6.817216 4.214677 4.792350 22 C 6.646166 7.273234 1.367401 8.000513 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761994 1.475671 9.244407 9.134920 25 C 4.665159 4.190958 7.298583 5.279299 4.852620 26 C 9.114736 9.126653 2.510810 10.480570 10.494044 27 C 8.058031 7.516601 2.481969 9.365529 8.895335 28 C 10.301111 10.112693 3.780917 11.659912 11.493286 29 C 9.374980 8.680468 3.761655 10.664447 10.047847 30 C 10.420037 9.915783 4.270280 11.745834 11.293787 31 C 11.766772 11.134318 5.706053 13.077638 12.502003 32 H 2.754563 3.834600 4.311215 3.979139 4.803561 33 H 4.136552 4.474145 3.595218 5.461187 5.726722 34 H 2.925503 4.168562 4.665036 4.208030 5.167781 35 H 4.584853 3.832168 4.099935 5.608364 4.993954 36 H 3.407933 2.989430 5.353594 4.192833 3.844904 37 H 4.580514 4.618207 4.323661 5.546480 5.574690 38 H 4.000047 2.889828 4.899364 5.051129 4.203156 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387755 4.640390 7.064544 4.038728 5.153873 43 H 7.562229 8.310136 2.211255 8.906089 9.565534 44 H 5.550383 4.731348 8.028793 6.047002 5.284418 45 H 9.255537 9.529869 2.741095 10.621645 10.869816 46 H 7.277469 6.543049 2.667871 8.542948 7.913566 47 H 11.242531 11.149004 4.656681 12.608930 12.527323 48 H 9.698955 8.749940 4.629152 10.934663 10.085218 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793838 8.835346 0.000000 24 C 7.815536 2.539695 9.776177 0.000000 25 C 2.088440 7.703361 5.338607 7.996113 0.000000 26 C 8.937144 3.036214 11.083959 1.399895 9.193792 27 C 7.882875 3.763270 9.709798 1.399801 7.701643 28 C 9.963287 4.416396 12.180092 2.421224 10.007266 29 C 9.026216 4.946946 10.938715 2.420743 8.650927 30 C 10.005083 5.212045 12.116568 2.794831 9.762577 31 C 11.234762 6.624041 13.387488 4.230629 10.839761 32 H 4.831024 4.224206 4.836034 5.693069 5.969550 33 H 3.243691 3.828595 6.113498 4.583712 3.882215 34 H 2.647356 4.487337 5.156667 5.919509 4.135012 35 H 6.336103 4.873693 5.751248 4.903357 6.507537 36 H 6.022381 5.793516 4.350090 6.404960 6.493069 37 H 6.910319 4.663010 5.961819 5.391760 7.550940 38 H 3.710505 5.645993 5.099920 5.567283 3.194695 39 H 4.616717 7.252123 3.371122 7.379538 4.215824 40 H 4.696463 8.505541 2.160668 9.964100 6.000999 41 H 5.604511 9.412641 2.142998 9.806291 5.337808 42 H 1.080399 6.909018 4.871754 8.183129 3.147900 43 H 7.603212 1.079780 9.804559 2.944165 8.505574 44 H 3.132249 8.544239 5.901765 8.590530 1.080246 45 H 9.154329 2.749590 11.339722 2.161278 9.635743 46 H 7.196523 4.020897 8.792437 2.144873 6.898377 47 H 10.862870 5.081890 13.177288 3.404603 10.968191 48 H 9.294926 5.885240 11.078807 3.404178 8.681372 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074898 7.518574 8.387756 33 H 5.724562 4.787478 6.794062 6.022775 6.923399 34 H 6.984840 6.322481 8.189328 7.630350 8.475181 35 H 6.201052 4.735814 7.148494 5.915658 7.027958 36 H 7.666692 6.401583 8.731054 7.638414 8.720947 37 H 6.497534 5.640469 7.608549 6.886937 7.780731 38 H 6.924827 5.149685 7.760986 6.221482 7.457399 39 H 8.772281 6.956588 9.650659 8.027898 9.321820 40 H 11.142447 10.192730 12.370525 11.518847 12.544985 41 H 11.187981 9.439867 12.114742 10.514000 11.810259 42 H 9.236979 8.417046 10.346168 9.618858 10.521084 43 H 2.934377 4.300237 4.263922 5.301908 5.288477 44 H 9.791118 8.146075 10.496884 8.975639 10.125508 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236390 3.322798 0.000000 34 H 9.838747 2.599350 1.779409 0.000000 35 H 8.276783 3.058763 4.259734 4.719458 0.000000 36 H 10.007172 2.497068 4.737582 4.538237 1.776550 37 H 9.099193 2.478858 4.892906 4.857136 1.774753 38 H 8.622252 4.034567 2.556317 3.475373 3.465769 39 H 10.471538 4.284514 4.507676 4.623013 3.500547 40 H 13.903438 4.514608 6.141099 4.682132 6.489102 41 H 12.955071 5.776757 6.575483 6.169366 5.545287 42 H 11.799541 4.751282 3.639662 2.544305 6.733425 43 H 6.629436 5.160916 4.660313 5.261527 5.932036 44 H 11.106887 6.907165 4.771392 5.186528 7.116388 45 H 4.584848 6.835910 5.985279 7.040350 6.638585 46 H 4.601286 5.572678 4.241944 5.787943 3.924633 47 H 2.673354 8.952494 7.710949 9.048770 8.151716 48 H 2.675252 8.048003 6.473088 8.134717 6.157079 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112130 4.660648 2.414700 0.000000 40 H 5.009893 6.209473 6.026407 4.947787 0.000000 41 H 4.499225 6.267751 4.753827 2.497873 4.296042 42 H 6.248797 7.041063 4.525602 5.267604 4.288021 43 H 6.833541 5.631232 6.633606 8.310238 9.343364 44 H 7.179929 8.307801 3.719954 4.594419 6.798927 45 H 7.953364 6.666511 7.480561 9.285833 11.195884 46 H 5.599775 5.074415 4.191344 5.927648 9.422296 47 H 9.703187 8.499236 8.807787 10.712414 13.282494 48 H 7.902966 7.329400 6.275533 7.992198 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455583 7.578046 0.000000 44 H 5.572009 4.163240 9.349234 0.000000 45 H 11.632933 9.331829 2.300117 10.314490 0.000000 46 H 8.414620 7.799104 4.763046 7.313961 4.292612 47 H 13.168800 11.199501 4.723376 11.467368 2.457635 48 H 10.448753 9.981438 6.318032 8.882908 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523291832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101549514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000122 -0.000001793 -0.000001098 2 9 0.000000084 -0.000001208 -0.000000474 3 9 -0.000000033 0.000000881 -0.000000287 4 8 -0.000000016 0.000000872 0.000000252 5 7 -0.000000118 -0.000000483 0.000001466 6 7 0.000000035 -0.000000201 -0.000000720 7 7 0.000000153 0.000000340 0.000001928 8 7 0.000000018 -0.000000561 0.000002704 9 7 -0.000000071 0.000001103 0.000000396 10 6 0.000000005 0.000000087 -0.000000061 11 6 0.000000008 -0.000000218 -0.000000968 12 6 0.000000040 -0.000000705 0.000000693 13 6 -0.000000020 0.000000311 -0.000000034 14 6 -0.000000025 0.000000582 -0.000001613 15 6 0.000000051 -0.000000553 -0.000000891 16 6 -0.000000011 -0.000000365 -0.000000203 17 6 -0.000000114 0.000001159 -0.000000040 18 6 0.000000037 -0.000000749 -0.000000717 19 6 0.000000034 -0.000000178 -0.000000370 20 6 -0.000000087 0.000001367 -0.000000024 21 6 -0.000000008 -0.000000798 0.000001961 22 6 0.000000080 -0.000001570 -0.000000891 23 6 -0.000000051 0.000000707 -0.000000233 24 6 0.000000041 -0.000000347 -0.000000460 25 6 -0.000000035 0.000000159 0.000002519 26 6 0.000000049 -0.000000794 -0.000000618 27 6 0.000000001 0.000000518 -0.000000116 28 6 0.000000019 -0.000000449 -0.000000403 29 6 -0.000000045 0.000000896 0.000000124 30 6 -0.000000077 0.000000409 -0.000000046 31 6 -0.000000041 0.000000820 0.000000199 32 1 0.000000024 -0.000000717 -0.000001191 33 1 0.000000066 -0.000000741 0.000000782 34 1 0.000000066 -0.000001328 0.000000433 35 1 -0.000000063 0.000001103 -0.000001375 36 1 -0.000000047 0.000000866 -0.000001668 37 1 -0.000000012 0.000000372 -0.000002268 38 1 -0.000000062 0.000000895 0.000000896 39 1 -0.000000093 0.000001670 0.000000172 40 1 0.000000051 -0.000000698 -0.000000518 41 1 -0.000000120 0.000002042 0.000000080 42 1 0.000000107 -0.000001486 0.000001565 43 1 0.000000131 -0.000002147 -0.000000931 44 1 -0.000000069 0.000000767 0.000003085 45 1 0.000000101 -0.000001473 -0.000000927 46 1 -0.000000070 0.000000894 -0.000000004 47 1 0.000000062 -0.000000818 -0.000000517 48 1 -0.000000097 0.000001563 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 RMS 0.000000861 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 0.000000036 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= -5.87D-11 DEPred=-7.80D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00286 0.00319 0.00442 0.00602 0.00746 Eigenvalues --- 0.00948 0.01219 0.01437 0.01533 0.01795 Eigenvalues --- 0.01867 0.02007 0.02100 0.02104 0.02149 Eigenvalues --- 0.02156 0.02165 0.02190 0.02206 0.02215 Eigenvalues --- 0.02217 0.02236 0.02242 0.02265 0.02277 Eigenvalues --- 0.02283 0.02288 0.02374 0.02500 0.02530 Eigenvalues --- 0.02565 0.02863 0.03013 0.03783 0.04715 Eigenvalues --- 0.05028 0.05203 0.05387 0.05578 0.05630 Eigenvalues --- 0.05703 0.06044 0.06137 0.06782 0.07888 Eigenvalues --- 0.08111 0.08221 0.09350 0.11862 0.14326 Eigenvalues --- 0.14898 0.15126 0.15573 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16019 Eigenvalues --- 0.16032 0.16108 0.16155 0.16367 0.17153 Eigenvalues --- 0.18003 0.19597 0.21290 0.22004 0.22497 Eigenvalues --- 0.22806 0.23371 0.23447 0.24005 0.24329 Eigenvalues --- 0.24403 0.24754 0.24896 0.24981 0.25175 Eigenvalues --- 0.25733 0.25863 0.26716 0.27337 0.28971 Eigenvalues --- 0.29555 0.29831 0.31405 0.31707 0.31969 Eigenvalues --- 0.32931 0.33136 0.34137 0.34517 0.34570 Eigenvalues --- 0.34704 0.34795 0.34890 0.35152 0.35476 Eigenvalues --- 0.35499 0.35506 0.35613 0.35658 0.35737 Eigenvalues --- 0.35848 0.35995 0.36113 0.36316 0.36805 Eigenvalues --- 0.40057 0.40784 0.42167 0.42251 0.43156 Eigenvalues --- 0.43932 0.45024 0.45963 0.46467 0.46747 Eigenvalues --- 0.47118 0.47356 0.47743 0.47855 0.48102 Eigenvalues --- 0.48916 0.50090 0.50538 0.52217 0.52858 Eigenvalues --- 0.53540 0.54786 0.56571 0.61331 0.63503 Eigenvalues --- 0.65051 1.04558 1.27894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.45276877D-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: 0.93603 0.06397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 NO Predicted change in Energy=-1.597471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717592 2.594865 2 9 0 -3.548881 -0.960039 1.777150 3 9 0 -6.994216 -0.946780 -1.385123 4 8 0 -0.814731 0.224329 -1.276508 5 7 0 -2.100901 2.015153 0.698649 6 7 0 1.550645 -1.061459 0.252432 7 7 0 -1.835330 2.723428 -0.423130 8 7 0 -3.641128 3.568927 0.632047 9 7 0 8.615216 1.016006 -1.665436 10 6 0 -1.510278 -0.227863 -0.142810 11 6 0 -0.881165 -1.590427 0.278638 12 6 0 -1.349928 0.812084 0.993759 13 6 0 -2.997592 -0.431976 -0.467432 14 6 0 -0.814172 -2.562917 -0.903287 15 6 0 0.483998 -1.421562 0.894141 16 6 0 -3.942756 -0.784141 0.493867 17 6 0 -3.470352 -0.264289 -1.768848 18 6 0 2.651112 -0.991321 1.079927 19 6 0 -5.287145 -0.962656 0.219555 20 6 0 -4.810681 -0.434012 -2.097300 21 6 0 -3.184572 2.525710 1.303054 22 6 0 2.406357 -1.310039 2.386946 23 6 0 -5.698076 -0.780116 -1.091662 24 6 0 3.944757 -0.575511 0.504436 25 6 0 -2.785589 3.642708 -0.415873 26 6 0 5.143239 -0.716555 1.213980 27 6 0 3.977277 -0.024055 -0.781754 28 6 0 6.345942 -0.307053 0.661185 29 6 0 5.175263 0.386857 -1.344807 30 6 0 6.365644 0.248586 -0.623062 31 6 0 7.609874 0.672952 -1.200403 32 1 0 -1.538168 -2.008869 1.046693 33 1 0 -0.293300 1.071696 1.084124 34 1 0 -1.708868 0.423958 1.946041 35 1 0 -0.148190 -2.172054 -1.673116 36 1 0 -1.807149 -2.710102 -1.334750 37 1 0 -0.434976 -3.531404 -0.568730 38 1 0 -0.996056 1.174845 -1.371531 39 1 0 -2.754130 -0.000368 -2.537220 40 1 0 -5.985243 -1.232228 1.001569 41 1 0 -5.166319 -0.301490 -3.111710 42 1 0 -3.592556 2.113097 2.214406 43 1 0 3.089863 -1.315486 3.222836 44 1 0 -2.856102 4.391339 -1.191445 45 1 0 5.145775 -1.161747 2.202966 46 1 0 3.049076 0.078182 -1.331571 47 1 0 7.270716 -0.420706 1.215317 48 1 0 5.193844 0.815774 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605630 4.266513 6.290416 0.000000 5 N 5.066112 3.480169 6.087667 2.960157 0.000000 6 N 2.560480 5.323553 8.701114 3.096113 4.795669 7 N 5.960109 4.620110 6.403903 2.831143 1.352985 8 N 7.148116 4.672398 5.975265 4.776760 2.188824 9 N 9.352004 12.795367 15.734849 9.471110 11.019182 10 C 3.850977 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124042 6.368028 2.390864 3.829409 12 C 3.657733 2.930788 6.372651 2.405412 1.448595 13 C 5.008646 2.370847 4.132818 2.418724 2.855213 14 C 3.924682 4.151217 6.406014 2.812123 5.018027 15 C 1.746906 4.154133 7.832251 3.017842 4.304757 16 C 5.227047 1.353844 3.587265 3.733066 3.357143 17 C 6.243279 3.614462 3.609800 2.744717 3.627643 18 C 2.535912 6.239152 9.955441 4.363789 5.636123 19 C 6.532829 2.334025 2.342933 4.863088 4.387372 20 C 7.389343 4.108552 2.353285 4.132157 4.599853 21 C 5.930214 3.536656 5.813595 4.191257 1.341758 22 C 1.716892 5.996600 10.135642 5.113765 5.850011 23 C 7.487791 3.589080 1.339357 4.989001 4.894733 24 C 3.983820 7.610669 11.107178 5.144340 6.580216 25 C 7.092864 5.155312 6.302015 4.038600 2.088036 26 C 4.711249 8.713748 12.414756 6.525734 7.759212 27 C 4.967388 8.004194 11.026747 4.823881 6.579834 28 C 6.084897 9.978942 13.511345 7.437221 8.760320 29 C 6.286412 9.363303 12.242404 5.992588 7.731082 30 C 6.763060 10.272274 13.434862 7.210088 8.749289 31 C 8.194839 11.664060 14.694799 8.436885 9.985342 32 H 2.779296 2.382557 6.067143 3.302696 4.078058 33 H 3.339787 3.899621 7.421167 2.561739 2.075120 34 H 3.325787 2.308597 6.396131 3.350247 2.059509 35 H 4.385400 4.993798 6.960769 2.518774 5.193366 36 H 4.793109 3.972440 5.478824 3.098253 5.152576 37 H 3.834853 4.670277 7.097212 3.840663 5.928394 38 H 5.210818 4.581358 6.362343 0.972311 2.492478 39 H 6.448019 4.490700 4.494592 2.324037 3.867800 40 H 6.939635 2.571278 2.606877 5.834842 5.072017 41 H 8.342152 5.191410 2.595902 4.751922 5.411326 42 H 5.804324 3.104394 5.821576 4.844609 2.128883 43 H 2.454333 6.803623 11.093147 6.153129 6.663987 44 H 8.041786 6.158712 6.756997 4.640948 3.128744 45 H 4.446546 8.707413 12.660963 7.039572 8.054190 46 H 4.890842 7.367163 10.095600 3.866962 5.864803 47 H 6.788564 10.847591 14.509560 8.485265 9.696781 48 H 7.106885 9.825588 12.351833 6.130615 7.992937 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609353 10.661732 12.728465 0.000000 10 C 3.196928 2.982341 4.422278 10.314612 0.000000 11 C 2.488813 4.473506 5.861845 10.037637 1.558840 12 C 3.531721 2.428256 3.602863 10.315861 1.548867 13 C 4.647678 3.362944 4.198836 11.763893 1.535951 14 C 3.030251 5.405438 6.924482 10.114491 2.552522 15 C 1.295839 4.929039 6.479996 8.866221 2.545058 16 C 5.505692 4.193468 4.365693 12.868791 2.575219 17 C 5.470966 3.662063 4.526258 12.153634 2.547002 18 C 1.378657 6.015538 7.783877 6.865633 4.403989 19 C 6.838583 5.090706 4.838881 14.168414 3.864707 20 C 6.810388 4.650268 4.984046 13.510876 3.841248 21 C 6.032733 2.199831 1.321740 12.260756 3.532130 22 C 2.313047 6.492864 7.965931 7.770600 4.786522 23 C 7.377648 5.257620 5.110420 14.436953 4.329314 24 C 2.455896 6.719582 8.645132 5.390219 5.504288 25 C 6.432632 1.322165 1.354817 11.766024 4.084397 26 C 3.735006 7.950726 9.791278 4.831918 6.808009 27 C 2.834483 6.439230 8.540987 4.834573 5.528386 28 C 4.871456 8.791630 10.712872 3.509025 7.897649 29 C 4.217422 7.446977 9.579263 3.511681 6.820494 30 C 5.066254 8.568593 10.617695 2.595391 7.904922 31 C 6.467857 9.696416 11.761360 1.159592 9.225353 32 H 3.327041 4.964204 5.975465 10.936029 2.141887 33 H 2.939762 2.716227 4.201011 9.323349 2.162234 34 H 3.962222 3.304016 3.918040 10.953538 2.197182 35 H 2.797712 5.326786 7.104453 9.325292 2.824358 36 H 4.063489 5.509546 6.830665 11.073343 2.769543 37 H 3.273778 6.411327 7.882638 10.187624 3.500153 38 H 3.758191 2.000489 4.091743 9.617077 1.934365 39 H 5.238240 3.568282 4.854986 11.447928 2.707789 40 H 7.574957 5.907517 5.355606 15.011358 4.726909 41 H 7.550669 5.241572 5.596611 13.919706 4.710247 42 H 6.354499 3.227528 2.150735 12.856379 3.920770 43 H 3.355149 7.339171 8.710679 7.736963 5.802741 44 H 7.158017 2.101002 2.148895 11.966983 4.924215 45 H 4.091406 8.409922 10.102313 5.634196 7.118837 46 H 2.460314 5.628500 7.797431 5.654458 4.721708 47 H 5.835832 9.771907 11.632958 3.488633 8.887494 48 H 4.849657 7.531533 9.719643 3.493040 7.131858 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860586 4.490287 17 C 3.557349 3.645103 1.394742 3.617759 4.905882 18 C 3.671235 4.389534 5.883455 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828530 20 C 4.735343 4.804603 2.437983 4.682946 6.160974 21 C 4.826768 2.529446 3.452172 6.031655 5.404310 22 C 3.915530 4.533657 6.174231 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202536 6.524792 24 C 4.936655 5.495320 7.011515 5.345921 3.583926 25 C 5.612030 3.472840 4.080522 6.529460 6.168725 26 C 6.158893 6.674313 8.317528 6.586549 4.723120 27 C 5.213675 5.677208 6.993855 5.423890 4.118816 28 C 7.350133 7.783924 9.412280 7.668358 5.971497 29 C 6.574614 6.944626 8.260499 6.690997 5.503748 30 C 7.530689 7.903271 9.389227 7.715753 6.299608 31 C 8.911127 9.225603 10.690017 9.029047 7.717008 32 H 1.093918 2.827722 2.628514 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175108 2.618516 34 H 2.742822 1.089183 2.866756 4.223811 3.053048 35 H 2.164460 4.178693 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750355 39 H 3.737023 3.885830 2.128282 3.605528 4.927424 40 H 5.167451 5.066105 3.424094 5.669143 6.472903 41 H 5.614121 5.714872 3.422368 5.378881 7.016230 42 H 4.981458 2.865657 3.744814 6.269333 5.554746 43 H 4.951057 5.404358 7.173269 5.815709 3.496371 44 H 6.468619 4.455866 4.879404 7.253564 7.021093 45 H 6.341199 6.895821 8.601047 6.865351 4.848988 46 H 4.563313 5.029613 6.129372 4.699311 3.712499 47 H 8.288473 8.711163 10.405284 8.628034 6.867635 48 H 7.039487 7.344177 8.494949 7.041081 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790907 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490665 4.159609 6.817220 4.214675 4.792347 22 C 6.646168 7.273234 1.367401 8.000515 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761992 1.475671 9.244407 9.134919 25 C 4.665154 4.190951 7.298586 5.279293 4.852612 26 C 9.114738 9.126652 2.510810 10.480571 10.494043 27 C 8.058031 7.516599 2.481969 9.365528 8.895332 28 C 10.301112 10.112691 3.780917 11.659913 11.493284 29 C 9.374979 8.680465 3.761655 10.664446 10.047843 30 C 10.420037 9.915780 4.270280 11.745834 11.293784 31 C 11.766773 11.134315 5.706053 13.077638 12.501999 32 H 2.754563 3.834601 4.311215 3.979139 4.803561 33 H 4.136552 4.474145 3.595222 5.461187 5.726722 34 H 2.925504 4.168563 4.665039 4.208031 5.167781 35 H 4.584850 3.832165 4.099935 5.608360 4.993950 36 H 3.407930 2.989430 5.353593 4.192829 3.844902 37 H 4.580512 4.618207 4.323659 5.546477 5.574689 38 H 4.000047 2.889828 4.899363 5.051130 4.203156 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387755 4.640389 7.064548 4.038727 5.153872 43 H 7.562231 8.310136 2.211255 8.906091 9.565534 44 H 5.550377 4.731338 8.028796 6.046995 5.284407 45 H 9.255539 9.529868 2.741096 10.621647 10.869816 46 H 7.277468 6.543045 2.667871 8.542946 7.913562 47 H 11.242532 11.149003 4.656681 12.608931 12.527321 48 H 9.698954 8.749936 4.629152 10.934661 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793836 8.835347 0.000000 24 C 7.815541 2.539695 9.776176 0.000000 25 C 2.088440 7.703363 5.338600 7.996117 0.000000 26 C 8.937150 3.036214 11.083959 1.399895 9.193798 27 C 7.882881 3.763270 9.709796 1.399801 7.701648 28 C 9.963294 4.416397 12.180091 2.421224 10.007273 29 C 9.026223 4.946946 10.938712 2.420743 8.650934 30 C 10.005090 5.212045 12.116565 2.794831 9.762584 31 C 11.234771 6.624041 13.387486 4.230629 10.839769 32 H 4.831022 4.224207 4.836034 5.693069 5.969547 33 H 3.243692 3.828597 6.113498 4.583716 3.882216 34 H 2.647356 4.487340 5.156668 5.919513 4.135011 35 H 6.336102 4.873693 5.751244 4.903356 6.507533 36 H 6.022378 5.793516 4.350086 6.404959 6.493064 37 H 6.910318 4.663009 5.961817 5.391758 7.550936 38 H 3.710504 5.645991 5.099921 5.567282 3.194692 39 H 4.616715 7.252122 3.371122 7.379535 4.215816 40 H 4.696462 8.505544 2.160668 9.964101 6.000994 41 H 5.604509 9.412640 2.142998 9.806288 5.337800 42 H 1.080399 6.909022 4.871754 8.183134 3.147900 43 H 7.603216 1.079780 9.804560 2.944165 8.505577 44 H 3.132249 8.544241 5.901756 8.590535 1.080246 45 H 9.154335 2.749591 11.339723 2.161278 9.635748 46 H 7.196527 4.020897 8.792434 2.144873 6.898381 47 H 10.862877 5.081891 13.177287 3.404603 10.968199 48 H 9.294933 5.885240 11.078803 3.404178 8.681379 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074898 7.518573 8.387755 33 H 5.724567 4.787484 6.794068 6.022781 6.923404 34 H 6.984845 6.322486 8.189334 7.630355 8.475186 35 H 6.201051 4.735811 7.148492 5.915655 7.027955 36 H 7.666691 6.401581 8.731053 7.638412 8.720945 37 H 6.497532 5.640466 7.608546 6.886933 7.780727 38 H 6.924826 5.149684 7.760985 6.221481 7.457399 39 H 8.772278 6.956584 9.650655 8.027893 9.321816 40 H 11.142448 10.192729 12.370526 11.518846 12.544985 41 H 11.187978 9.439863 12.114739 10.513995 11.810255 42 H 9.236985 8.417052 10.346176 9.618864 10.521091 43 H 2.934378 4.300237 4.263923 5.301908 5.288478 44 H 9.791124 8.146080 10.496891 8.975646 10.125515 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236396 3.322798 0.000000 34 H 9.838753 2.599349 1.779409 0.000000 35 H 8.276780 3.058763 4.259735 4.719459 0.000000 36 H 10.007169 2.497068 4.737583 4.538236 1.776550 37 H 9.099189 2.478859 4.892907 4.857136 1.774753 38 H 8.622251 4.034567 2.556316 3.475373 3.465770 39 H 10.471534 4.284515 4.507676 4.623014 3.500545 40 H 13.903439 4.514607 6.141099 4.682133 6.489098 41 H 12.955066 5.776758 6.575483 6.169367 5.545284 42 H 11.799550 4.751280 3.639662 2.544305 6.733424 43 H 6.629437 5.160916 4.660314 5.261530 5.932036 44 H 11.106896 6.907161 4.771393 5.186528 7.116383 45 H 4.584848 6.835911 5.985283 7.040355 6.638584 46 H 4.601286 5.572678 4.241949 5.787947 3.924631 47 H 2.673354 8.952494 7.710954 9.048776 8.151714 48 H 2.675252 8.048002 6.473094 8.134722 6.157076 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807087 0.000000 39 H 3.112132 4.660648 2.414701 0.000000 40 H 5.009888 6.209470 6.026408 4.947787 0.000000 41 H 4.499224 6.267750 4.753827 2.497873 4.296042 42 H 6.248795 7.041062 4.525601 5.267603 4.288021 43 H 6.833540 5.631231 6.633604 8.310237 9.343367 44 H 7.179923 8.307796 3.719951 4.594409 6.798921 45 H 7.953363 6.666510 7.480560 9.285831 11.195887 46 H 5.599773 5.074412 4.191344 5.927644 9.422295 47 H 9.703186 8.499233 8.807786 10.712411 13.282496 48 H 7.902963 7.329395 6.275533 7.992193 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055945 0.000000 43 H 10.455582 7.578050 0.000000 44 H 5.571998 4.163240 9.349237 0.000000 45 H 11.632931 9.331835 2.300118 10.314495 0.000000 46 H 8.414616 7.799109 4.763046 7.313965 4.292612 47 H 13.168797 11.199509 4.723378 11.467376 2.457635 48 H 10.448747 9.981445 6.318032 8.882915 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832966 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524585296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102842856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000101 -0.000001690 -0.000001067 2 9 0.000000046 -0.000001181 -0.000000445 3 9 -0.000000052 0.000000914 -0.000000264 4 8 -0.000000075 0.000000737 0.000000233 5 7 0.000000008 -0.000000484 0.000001575 6 7 0.000000031 -0.000000130 -0.000000698 7 7 -0.000000208 0.000000168 0.000001796 8 7 0.000000062 -0.000000414 0.000002663 9 7 -0.000000117 0.000001156 0.000000433 10 6 0.000000074 0.000000077 -0.000000043 11 6 0.000000005 -0.000000228 -0.000000992 12 6 0.000000061 -0.000000721 0.000000669 13 6 0.000000004 0.000000282 -0.000000104 14 6 -0.000000027 0.000000575 -0.000001606 15 6 0.000000066 -0.000000673 -0.000000925 16 6 0.000000011 -0.000000388 -0.000000203 17 6 -0.000000096 0.000001140 -0.000000032 18 6 0.000000027 -0.000000717 -0.000000688 19 6 -0.000000019 -0.000000148 -0.000000403 20 6 -0.000000083 0.000001365 -0.000000016 21 6 0.000000007 -0.000000887 0.000001816 22 6 0.000000113 -0.000001649 -0.000000927 23 6 -0.000000025 0.000000684 -0.000000197 24 6 0.000000025 -0.000000358 -0.000000478 25 6 0.000000096 0.000000383 0.000002683 26 6 0.000000027 -0.000000836 -0.000000634 27 6 -0.000000040 0.000000508 -0.000000107 28 6 0.000000020 -0.000000455 -0.000000327 29 6 -0.000000112 0.000000903 0.000000088 30 6 -0.000000091 0.000000412 0.000000007 31 6 0.000000127 0.000000823 0.000000114 32 1 0.000000059 -0.000000719 -0.000001219 33 1 0.000000062 -0.000000734 0.000000807 34 1 0.000000069 -0.000001321 0.000000411 35 1 -0.000000055 0.000001105 -0.000001374 36 1 -0.000000053 0.000000869 -0.000001665 37 1 -0.000000012 0.000000361 -0.000002268 38 1 -0.000000096 0.000000913 0.000000900 39 1 -0.000000079 0.000001660 0.000000174 40 1 0.000000051 -0.000000685 -0.000000510 41 1 -0.000000121 0.000002042 0.000000080 42 1 0.000000100 -0.000001487 0.000001605 43 1 0.000000132 -0.000002155 -0.000000942 44 1 -0.000000044 0.000000798 0.000003129 45 1 0.000000093 -0.000001464 -0.000000919 46 1 -0.000000054 0.000000869 -0.000000010 47 1 0.000000069 -0.000000789 -0.000000505 48 1 -0.000000088 0.000001568 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 RMS 0.000000862 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 0.000000076 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= 3.18D-12 DEPred=-1.60D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00286 0.00319 0.00442 0.00602 0.00746 Eigenvalues --- 0.00948 0.01219 0.01437 0.01533 0.01795 Eigenvalues --- 0.01867 0.02007 0.02100 0.02104 0.02149 Eigenvalues --- 0.02156 0.02165 0.02190 0.02206 0.02215 Eigenvalues --- 0.02217 0.02236 0.02242 0.02265 0.02277 Eigenvalues --- 0.02283 0.02288 0.02374 0.02500 0.02530 Eigenvalues --- 0.02565 0.02863 0.03013 0.03783 0.04715 Eigenvalues --- 0.05028 0.05203 0.05387 0.05578 0.05630 Eigenvalues --- 0.05703 0.06044 0.06137 0.06782 0.07888 Eigenvalues --- 0.08111 0.08221 0.09350 0.11862 0.14326 Eigenvalues --- 0.14898 0.15126 0.15573 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16019 Eigenvalues --- 0.16032 0.16108 0.16155 0.16367 0.17153 Eigenvalues --- 0.18003 0.19597 0.21290 0.22004 0.22497 Eigenvalues --- 0.22806 0.23371 0.23447 0.24005 0.24329 Eigenvalues --- 0.24403 0.24754 0.24896 0.24981 0.25175 Eigenvalues --- 0.25733 0.25863 0.26716 0.27337 0.28971 Eigenvalues --- 0.29555 0.29831 0.31405 0.31707 0.31969 Eigenvalues --- 0.32931 0.33136 0.34137 0.34517 0.34570 Eigenvalues --- 0.34704 0.34795 0.34890 0.35152 0.35476 Eigenvalues --- 0.35499 0.35506 0.35613 0.35658 0.35737 Eigenvalues --- 0.35848 0.35995 0.36113 0.36316 0.36805 Eigenvalues --- 0.40057 0.40784 0.42167 0.42251 0.43156 Eigenvalues --- 0.43932 0.45024 0.45963 0.46467 0.46747 Eigenvalues --- 0.47118 0.47356 0.47743 0.47855 0.48102 Eigenvalues --- 0.48916 0.50090 0.50538 0.52217 0.52858 Eigenvalues --- 0.53540 0.54786 0.56571 0.61331 0.63503 Eigenvalues --- 0.65051 1.04558 1.27894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.11705251D-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= 2.86210884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 -0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.05084 D12 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D13 1.96418 0.00000 0.00000 0.00003 0.00003 1.96421 D14 -2.23551 0.00000 0.00000 0.00003 0.00003 -2.23548 D15 -0.16975 0.00000 0.00000 0.00003 0.00003 -0.16972 D16 -0.01784 -0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 0.00000 0.00000 -0.00000 -0.00000 3.12835 D18 -3.02674 -0.00000 0.00000 -0.00003 -0.00003 -3.02677 D19 0.11945 -0.00000 0.00000 -0.00003 -0.00003 0.11942 D20 -0.00581 -0.00000 0.00000 0.00000 0.00000 -0.00581 D21 3.14058 -0.00000 0.00000 -0.00001 -0.00001 3.14057 D22 0.00110 0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 0.00000 0.00000 0.00001 0.00001 -3.12670 D24 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 0.00000 0.00000 0.00001 0.00001 -0.90486 D31 1.26215 0.00000 0.00000 0.00001 0.00001 1.26215 D32 -2.97464 0.00000 0.00000 0.00001 0.00001 -2.97464 D33 -2.97529 0.00000 0.00000 0.00001 0.00001 -2.97528 D34 -0.80828 0.00000 0.00000 0.00001 0.00001 -0.80827 D35 1.23812 0.00000 0.00000 0.00001 0.00001 1.23812 D36 1.19094 0.00000 0.00000 0.00001 0.00001 1.19095 D37 -2.92523 0.00000 0.00000 0.00001 0.00001 -2.92523 D38 -0.87884 0.00000 0.00000 0.00001 0.00001 -0.87883 D39 1.23647 -0.00000 0.00000 -0.00001 -0.00001 1.23647 D40 -0.84735 -0.00000 0.00000 -0.00001 -0.00001 -0.84736 D41 -2.95359 0.00000 0.00000 -0.00001 -0.00001 -2.95360 D42 -2.99250 -0.00000 0.00000 -0.00001 -0.00001 -2.99251 D43 1.20686 -0.00000 0.00000 -0.00001 -0.00001 1.20684 D44 -0.89938 -0.00000 0.00000 -0.00001 -0.00001 -0.89939 D45 -0.88365 -0.00000 0.00000 -0.00001 -0.00001 -0.88366 D46 -2.96748 -0.00000 0.00000 -0.00001 -0.00001 -2.96749 D47 1.20947 0.00000 0.00000 -0.00001 -0.00001 1.20946 D48 -3.05924 0.00000 0.00000 0.00000 0.00000 -3.05923 D49 0.07891 0.00000 0.00000 0.00000 0.00000 0.07891 D50 1.16215 0.00000 0.00000 0.00000 0.00000 1.16216 D51 -1.98289 0.00000 0.00000 0.00000 0.00000 -1.98288 D52 -0.95619 0.00000 0.00000 0.00000 0.00000 -0.95618 D53 2.18196 0.00000 0.00000 0.00000 0.00000 2.18196 D54 1.11775 -0.00000 0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05869 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92871 -0.00000 0.00000 0.00001 0.00001 1.92872 D64 -1.21800 0.00000 0.00000 0.00002 0.00002 -1.21799 D65 -2.17721 0.00000 0.00000 0.00001 0.00001 -2.17720 D66 0.95927 0.00000 0.00000 0.00001 0.00001 0.95928 D67 -0.10618 0.00000 0.00000 0.00001 0.00001 -0.10617 D68 3.03030 0.00000 0.00000 0.00002 0.00002 3.03031 D69 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D70 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93288 -0.00000 0.00000 -0.00001 -0.00001 -2.93289 D90 0.21054 -0.00000 0.00000 -0.00001 -0.00001 0.21053 D91 0.22429 -0.00000 0.00000 -0.00001 -0.00001 0.22428 D92 -2.91547 0.00000 0.00000 -0.00000 -0.00000 -2.91548 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.398432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717628 2.594859 2 9 0 -3.548885 -0.960029 1.777155 3 9 0 -6.994229 -0.946759 -1.385108 4 8 0 -0.814734 0.224294 -1.276522 5 7 0 -2.100870 2.015145 0.698631 6 7 0 1.550635 -1.061478 0.252429 7 7 0 -1.835290 2.723412 -0.423150 8 7 0 -3.641043 3.568973 0.632053 9 7 0 8.615183 1.016090 -1.665415 10 6 0 -1.510279 -0.227885 -0.142818 11 6 0 -0.881174 -1.590452 0.278634 12 6 0 -1.349916 0.812065 0.993745 13 6 0 -2.997597 -0.431988 -0.467433 14 6 0 -0.814184 -2.562946 -0.903289 15 6 0 0.483990 -1.421591 0.894136 16 6 0 -3.942761 -0.784136 0.493872 17 6 0 -3.470359 -0.264307 -1.768849 18 6 0 2.651101 -0.991339 1.079925 19 6 0 -5.287153 -0.962640 0.219566 20 6 0 -4.810690 -0.434020 -2.097295 21 6 0 -3.184514 2.525739 1.303052 22 6 0 2.406349 -1.310069 2.386941 23 6 0 -5.698086 -0.780107 -1.091652 24 6 0 3.944742 -0.575512 0.504437 25 6 0 -2.785515 3.642728 -0.415878 26 6 0 5.143226 -0.716542 1.213983 27 6 0 3.977258 -0.024050 -0.781750 28 6 0 6.345923 -0.307020 0.661192 29 6 0 5.175239 0.386882 -1.344799 30 6 0 6.365620 0.248626 -0.623052 31 6 0 7.609846 0.673016 -1.200388 32 1 0 -1.538179 -2.008890 1.046690 33 1 0 -0.293284 1.071662 1.084113 34 1 0 -1.708864 0.423947 1.946027 35 1 0 -0.148200 -2.172087 -1.673118 36 1 0 -1.807161 -2.710127 -1.334752 37 1 0 -0.434993 -3.531434 -0.568730 38 1 0 -0.996053 1.174811 -1.371550 39 1 0 -2.754136 -0.000399 -2.537225 40 1 0 -5.985251 -1.232199 1.001584 41 1 0 -5.166330 -0.301502 -3.111705 42 1 0 -3.592501 2.113138 2.214408 43 1 0 3.089855 -1.315518 3.222832 44 1 0 -2.856012 4.391362 -1.191447 45 1 0 5.145765 -1.161737 2.202968 46 1 0 3.049056 0.078176 -1.331569 47 1 0 7.270698 -0.420660 1.215327 48 1 0 5.193815 0.815803 -2.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605636 4.266515 6.290414 0.000000 5 N 5.066117 3.480176 6.087676 2.960156 0.000000 6 N 2.560481 5.323550 8.701114 3.096106 4.795643 7 N 5.960111 4.620118 6.403919 2.831143 1.352985 8 N 7.148117 4.672432 5.975335 4.776773 2.188824 9 N 9.352005 12.795346 15.734837 9.471088 11.019102 10 C 3.850980 2.894520 5.668666 1.404825 2.467391 11 C 2.836695 3.124049 6.368031 2.390863 3.829411 12 C 3.657737 2.930787 6.372651 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855220 14 C 3.924679 4.151230 6.406025 2.812118 5.018030 15 C 1.746907 4.154135 7.832252 3.017843 4.304750 16 C 5.227049 1.353844 3.587265 3.733066 3.357151 17 C 6.243280 3.614463 3.609800 2.744715 3.627651 18 C 2.535912 6.239146 9.955439 4.363785 5.636095 19 C 6.532830 2.334024 2.342933 4.863088 4.387380 20 C 7.389343 4.108552 2.353285 4.132156 4.599862 21 C 5.930217 3.536682 5.813636 4.191265 1.341758 22 C 1.716892 5.996597 10.135640 5.113767 5.849997 23 C 7.487791 3.589079 1.339357 4.989000 4.894742 24 C 3.983820 7.610658 11.107173 5.144329 6.580171 25 C 7.092865 5.155337 6.302069 4.038610 2.088036 26 C 4.711250 8.713738 12.414752 6.525724 7.759164 27 C 4.967387 8.004179 11.026738 4.823864 6.579778 28 C 6.084898 9.978929 13.511338 7.437207 8.760261 29 C 6.286411 9.363285 12.242393 5.992568 7.731016 30 C 6.763060 10.272257 13.434852 7.210070 8.749223 31 C 8.194840 11.664041 14.694788 8.436865 9.985268 32 H 2.779296 2.382567 6.067144 3.302695 4.078066 33 H 3.339784 3.899617 7.421168 2.561745 2.075120 34 H 3.325797 2.308590 6.396122 3.350247 2.059509 35 H 4.385397 4.993809 6.960782 2.518769 5.193363 36 H 4.793106 3.972457 5.478839 3.098247 5.152583 37 H 3.834847 4.670291 7.097224 3.840659 5.928396 38 H 5.210825 4.581358 6.362340 0.972311 2.492475 39 H 6.448019 4.490701 4.494592 2.324035 3.867808 40 H 6.939636 2.571277 2.606878 5.834842 5.072024 41 H 8.342152 5.191410 2.595902 4.751920 5.411336 42 H 5.804328 3.104424 5.821618 4.844617 2.128883 43 H 2.454333 6.803618 11.093144 6.153131 6.663973 44 H 8.041787 6.158739 6.757062 4.640960 3.128744 45 H 4.446548 8.707407 12.660962 7.039566 8.054150 46 H 4.890841 7.367147 10.095590 3.866944 5.864750 47 H 6.788566 10.847578 14.509555 8.485251 9.696722 48 H 7.106884 9.825567 12.351819 6.130592 7.992867 6 7 8 9 10 6 N 0.000000 7 N 5.123113 0.000000 8 N 6.966973 2.255919 0.000000 9 N 7.609354 10.661639 12.728341 0.000000 10 C 3.196919 2.982344 4.422298 10.314589 0.000000 11 C 2.488813 4.473507 5.861865 10.037638 1.558840 12 C 3.531700 2.428257 3.602865 10.315811 1.548867 13 C 4.647673 3.362956 4.198879 11.763875 1.535951 14 C 3.030257 5.405439 6.924510 10.114509 2.552523 15 C 1.295839 4.929032 6.479994 8.866222 2.545057 16 C 5.505689 4.193479 4.365741 12.868772 2.575220 17 C 5.470962 3.662079 4.526312 12.153619 2.547001 18 C 1.378657 6.015507 7.783837 6.865634 4.403981 19 C 6.838581 5.090720 4.838940 14.168397 3.864708 20 C 6.810386 4.650285 4.984112 13.510863 3.841248 21 C 6.032708 2.199830 1.321740 12.260656 3.532145 22 C 2.313047 6.492849 7.965905 7.770600 4.786520 23 C 7.377647 5.257636 5.110487 14.436939 4.329314 24 C 2.455896 6.719531 8.645067 5.390220 5.504275 25 C 6.432603 1.322165 1.354816 11.765903 4.084414 26 C 3.735007 7.950671 9.791204 4.831919 6.807997 27 C 2.834481 6.439166 8.540912 4.834574 5.528367 28 C 4.871456 8.791562 10.712781 3.509026 7.897633 29 C 4.217421 7.446901 9.579169 3.511682 6.820473 30 C 5.066254 8.568516 10.617595 2.595391 7.904902 31 C 6.467858 9.696330 11.761246 1.159592 9.225332 32 H 3.327042 4.964211 5.975493 10.936031 2.141888 33 H 2.939731 2.716230 4.201002 9.323292 2.162235 34 H 3.962208 3.304017 3.918040 10.953497 2.197180 35 H 2.797718 5.326782 7.104473 9.325311 2.824358 36 H 4.063494 5.509552 6.830707 11.073360 2.769544 37 H 3.273789 6.411328 7.882666 10.187658 3.500153 38 H 3.758180 2.000487 4.091750 9.617037 1.934365 39 H 5.238235 3.568297 4.855033 11.447913 2.707788 40 H 7.574955 5.907529 5.355662 15.011341 4.726910 41 H 7.550667 5.241590 5.596678 13.919695 4.710246 42 H 6.354478 3.227528 2.150735 12.856286 3.920785 43 H 3.355149 7.339155 8.710648 7.736963 5.802739 44 H 7.157987 2.101002 2.148895 11.966847 4.924233 45 H 4.091407 8.409876 10.102247 5.634197 7.118828 46 H 2.460311 5.628440 7.797365 5.654459 4.721688 47 H 5.835833 9.771838 11.632862 3.488634 8.887479 48 H 4.849656 7.531450 9.719543 3.493040 7.131835 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908509 3.081922 0.000000 15 C 1.506993 2.891772 3.867121 2.493729 0.000000 16 C 3.173293 3.085543 1.393359 3.860598 4.490288 17 C 3.557348 3.645104 1.394742 3.617762 4.905881 18 C 3.671235 4.389513 5.883449 4.290838 2.217207 19 C 4.450876 4.387570 2.448597 4.881520 5.828531 20 C 4.735343 4.804604 2.437983 4.682952 6.160973 21 C 4.826783 2.529447 3.452203 6.031676 5.404308 22 C 3.915530 4.533649 6.174229 4.771493 2.436466 23 C 5.073163 5.078432 2.793470 5.202547 6.524792 24 C 4.936654 5.495289 7.011505 5.345930 3.583926 25 C 5.612043 3.472843 4.080557 6.529479 6.168721 26 C 6.158894 6.674281 8.317519 6.586560 4.723121 27 C 5.213673 5.677169 6.993841 5.423899 4.118815 28 C 7.350134 7.783886 9.412267 7.668372 5.971498 29 C 6.574611 6.944581 8.260482 6.691009 5.503746 30 C 7.530688 7.903227 9.389211 7.715767 6.299608 31 C 8.911128 9.225556 10.690000 9.029064 7.717009 32 H 1.093918 2.827725 2.628514 2.152571 2.111246 33 H 2.842756 1.091800 3.461440 4.175102 2.618502 34 H 2.742823 1.089183 2.866749 4.223812 3.053047 35 H 2.164459 4.178689 3.549744 1.090386 2.748400 36 H 2.171207 4.246977 2.712802 1.092624 3.446396 37 H 2.164373 4.705783 4.022905 1.092559 2.726892 38 H 3.222264 2.418972 2.721289 3.771362 3.750355 39 H 3.737020 3.885831 2.128281 3.605524 4.927422 40 H 5.167456 5.066103 3.424094 5.669158 6.472904 41 H 5.614121 5.714873 3.422368 5.378885 7.016229 42 H 4.981475 2.865658 3.744843 6.269357 5.554746 43 H 4.951057 5.404350 7.173266 5.815709 3.496371 44 H 6.468634 4.455868 4.879442 7.253585 7.021089 45 H 6.341202 6.895794 8.601041 6.865363 4.848991 46 H 4.563308 5.029575 6.129356 4.699316 3.712496 47 H 8.288475 8.711124 10.405272 8.628050 6.867636 48 H 7.039484 7.344130 8.494929 7.041093 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790903 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490699 4.159643 6.817186 4.214714 4.792387 22 C 6.646165 7.273232 1.367401 8.000512 8.541750 23 C 2.365390 2.384830 8.629559 1.386173 1.385123 24 C 7.890269 7.761985 1.475671 9.244399 9.134913 25 C 4.665189 4.190998 7.298548 5.279337 4.852666 26 C 9.114729 9.126645 2.510810 10.480564 10.494037 27 C 8.058017 7.516587 2.481969 9.365516 8.895323 28 C 10.301100 10.112681 3.780917 11.659903 11.493276 29 C 9.374962 8.680451 3.761655 10.664431 10.047832 30 C 10.420021 9.915768 4.270280 11.745821 11.293774 31 C 11.766755 11.134301 5.706053 13.077623 12.501987 32 H 2.754568 3.834599 4.311216 3.979143 4.803560 33 H 4.136551 4.474149 3.595191 5.461186 5.726726 34 H 2.925495 4.168557 4.665026 4.208022 5.167774 35 H 4.584860 3.832170 4.099939 5.608373 4.993958 36 H 3.407946 2.989432 5.353597 4.192846 3.844909 37 H 4.580524 4.618209 4.323669 5.546492 5.574694 38 H 4.000046 2.889827 4.899353 5.051128 4.203154 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398391 1.083083 42 H 3.387791 4.640420 7.064517 4.038769 5.153909 43 H 7.562227 8.310134 2.211255 8.906088 9.565532 44 H 5.550415 4.731392 8.028755 6.047044 5.284472 45 H 9.255533 9.529864 2.741096 10.621643 10.869813 46 H 7.277453 6.543033 2.667870 8.542933 7.913551 47 H 11.242521 11.148994 4.656681 12.608922 12.527314 48 H 9.698934 8.749921 4.629152 10.934644 10.085199 21 22 23 24 25 21 C 0.000000 22 C 6.866294 0.000000 23 C 4.793877 8.835345 0.000000 24 C 7.815487 2.539695 9.776170 0.000000 25 C 2.088441 7.703340 5.338652 7.996055 0.000000 26 C 8.937090 3.036215 11.083954 1.399895 9.193727 27 C 7.882817 3.763270 9.709786 1.399801 7.701572 28 C 9.963220 4.416397 12.180083 2.421225 10.007185 29 C 9.026145 4.946946 10.938699 2.420743 8.650840 30 C 10.005008 5.212045 12.116554 2.794832 9.762486 31 C 11.234678 6.624042 13.387473 4.230630 10.839657 32 H 4.831045 4.224207 4.836035 5.693069 5.969567 33 H 3.243684 3.828580 6.113500 4.583675 3.882212 34 H 2.647355 4.487337 5.156659 5.919490 4.135012 35 H 6.336115 4.873692 5.751256 4.903364 6.507546 36 H 6.022409 5.793516 4.350100 6.404967 6.493094 37 H 6.910338 4.663011 5.961828 5.391775 7.550954 38 H 3.710507 5.645991 5.099918 5.567262 3.194698 39 H 4.616744 7.252120 3.371122 7.379528 4.215860 40 H 4.696499 8.505540 2.160668 9.964093 6.001035 41 H 5.604548 9.412639 2.142998 9.806284 5.337857 42 H 1.080399 6.909002 4.871795 8.183085 3.147900 43 H 7.603192 1.079780 9.804557 2.944166 8.505550 44 H 3.132250 8.544216 5.901816 8.590467 1.080246 45 H 9.154282 2.749591 11.339720 2.161278 9.635686 46 H 7.196470 4.020897 8.792423 2.144873 6.898314 47 H 10.862800 5.081891 13.177280 3.404603 10.968107 48 H 9.294851 5.885240 11.078788 3.404178 8.681278 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409111 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807299 6.140262 8.074901 7.518572 8.387757 33 H 5.724524 4.787437 6.794019 6.022730 6.923352 34 H 6.984822 6.322456 8.189304 7.630320 8.475152 35 H 6.201060 4.735821 7.148504 5.915667 7.027969 36 H 7.666701 6.401588 8.731065 7.638421 8.720957 37 H 6.497553 5.640485 7.608572 6.886957 7.780754 38 H 6.924806 5.149655 7.760958 6.221446 7.457365 39 H 8.772271 6.956574 9.650646 8.027880 9.321804 40 H 11.142441 10.192717 12.370516 11.518831 12.544971 41 H 11.187974 9.439855 12.114733 10.513985 11.810246 42 H 9.236929 8.416994 10.346106 9.618793 10.521015 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791046 8.145999 10.496794 8.975543 10.125406 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236341 3.322794 0.000000 34 H 9.838715 2.599354 1.779409 0.000000 35 H 8.276796 3.058763 4.259727 4.719458 0.000000 36 H 10.007184 2.497069 4.737580 4.538238 1.776550 37 H 9.099220 2.478859 4.892899 4.857138 1.774753 38 H 8.622214 4.034568 2.556326 3.475373 3.465764 39 H 10.471520 4.284510 4.507682 4.623009 3.500544 40 H 13.903423 4.514613 6.141097 4.682123 6.489112 41 H 12.955056 5.776755 6.575488 6.169360 5.545290 42 H 11.799464 4.751307 3.639653 2.544304 6.733440 43 H 6.629438 5.160917 4.660298 5.261528 5.932035 44 H 11.106771 6.907182 4.771389 5.186528 7.116398 45 H 4.584849 6.835916 5.985245 7.040337 6.638593 46 H 4.601287 5.572673 4.241906 5.787918 3.924639 47 H 2.673355 8.952498 7.710906 9.048747 8.151728 48 H 2.675252 8.047999 6.473043 8.134684 6.157089 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807083 0.000000 39 H 3.112126 4.660644 2.414700 0.000000 40 H 5.009907 6.209487 6.026405 4.947787 0.000000 41 H 4.499228 6.267753 4.753825 2.497873 4.296042 42 H 6.248829 7.041087 4.525604 5.267628 4.288062 43 H 6.833541 5.631232 6.633606 8.310236 9.343363 44 H 7.179957 8.307816 3.719958 4.594461 6.798967 45 H 7.953374 6.666530 7.480545 9.285826 11.195883 46 H 5.599776 5.074426 4.191314 5.927632 9.422281 47 H 9.703200 8.499261 8.807759 10.712402 13.282487 48 H 7.902972 7.329419 6.275493 7.992178 11.846264 41 42 43 44 45 41 H 0.000000 42 H 6.055981 0.000000 43 H 10.455581 7.578027 0.000000 44 H 5.572068 4.163240 9.349207 0.000000 45 H 11.632930 9.331786 2.300116 10.314427 0.000000 46 H 8.414607 7.799057 4.763046 7.313893 4.292612 47 H 13.168792 11.199437 4.723377 11.467274 2.457635 48 H 10.448735 9.981369 6.318033 8.882803 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832941 0.0629149 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522793697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101052323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 363 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1509 837. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000158 -0.000001971 -0.000001315 2 9 0.000000177 -0.000001222 -0.000000522 3 9 -0.000000063 0.000000851 -0.000000279 4 8 -0.000000113 0.000001117 0.000000150 5 7 0.000000114 -0.000000740 0.000001479 6 7 0.000000129 -0.000000175 -0.000000751 7 7 0.000000451 0.000000526 0.000002249 8 7 -0.000000041 -0.000000383 0.000002567 9 7 0.000000066 0.000001086 0.000000286 10 6 -0.000000175 0.000000070 0.000000103 11 6 0.000000052 -0.000000188 -0.000000969 12 6 -0.000000168 -0.000000628 0.000000631 13 6 0.000000016 0.000000273 -0.000000212 14 6 -0.000000070 0.000000562 -0.000001612 15 6 -0.000000140 -0.000000544 -0.000000542 16 6 0.000000009 -0.000000380 -0.000000338 17 6 0.000000050 0.000001130 0.000000187 18 6 0.000000071 -0.000000927 -0.000000771 19 6 0.000000181 -0.000000190 -0.000000215 20 6 -0.000000127 0.000001374 -0.000000041 21 6 0.000000120 -0.000000813 0.000001869 22 6 0.000000053 -0.000001307 -0.000000862 23 6 -0.000000092 0.000000763 -0.000000354 24 6 0.000000059 -0.000000320 -0.000000484 25 6 -0.000000373 -0.000000055 0.000002423 26 6 0.000000119 -0.000000707 -0.000000605 27 6 0.000000028 0.000000494 -0.000000163 28 6 0.000000087 -0.000000359 -0.000000538 29 6 0.000000098 0.000000886 0.000000162 30 6 0.000000055 0.000000416 -0.000000131 31 6 -0.000000564 0.000000722 0.000000530 32 1 0.000000026 -0.000000679 -0.000001209 33 1 -0.000000044 -0.000000709 0.000000690 34 1 0.000000135 -0.000001257 0.000000454 35 1 -0.000000088 0.000001092 -0.000001367 36 1 -0.000000055 0.000000877 -0.000001682 37 1 -0.000000035 0.000000364 -0.000002256 38 1 0.000000092 0.000000847 0.000000893 39 1 -0.000000183 0.000001669 0.000000185 40 1 0.000000001 -0.000000715 -0.000000523 41 1 -0.000000135 0.000002052 0.000000047 42 1 0.000000090 -0.000001524 0.000001682 43 1 0.000000149 -0.000002174 -0.000000922 44 1 -0.000000074 0.000000709 0.000003082 45 1 0.000000097 -0.000001515 -0.000000910 46 1 -0.000000026 0.000000910 -0.000000001 47 1 0.000000001 -0.000000846 -0.000000534 48 1 -0.000000116 0.000001536 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003082 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000114 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= 5.00D-12 DEPred=-2.40D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00286 0.00319 0.00442 0.00602 0.00746 Eigenvalues --- 0.00948 0.01219 0.01437 0.01533 0.01795 Eigenvalues --- 0.01867 0.02007 0.02100 0.02104 0.02149 Eigenvalues --- 0.02156 0.02165 0.02190 0.02206 0.02215 Eigenvalues --- 0.02217 0.02236 0.02242 0.02265 0.02277 Eigenvalues --- 0.02283 0.02288 0.02374 0.02500 0.02530 Eigenvalues --- 0.02565 0.02863 0.03013 0.03783 0.04715 Eigenvalues --- 0.05028 0.05203 0.05387 0.05578 0.05630 Eigenvalues --- 0.05703 0.06044 0.06137 0.06782 0.07888 Eigenvalues --- 0.08111 0.08221 0.09350 0.11862 0.14326 Eigenvalues --- 0.14898 0.15126 0.15573 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16019 Eigenvalues --- 0.16032 0.16108 0.16155 0.16367 0.17153 Eigenvalues --- 0.18003 0.19597 0.21290 0.22004 0.22497 Eigenvalues --- 0.22806 0.23371 0.23447 0.24005 0.24329 Eigenvalues --- 0.24403 0.24754 0.24896 0.24981 0.25175 Eigenvalues --- 0.25733 0.25863 0.26716 0.27337 0.28971 Eigenvalues --- 0.29555 0.29831 0.31405 0.31707 0.31969 Eigenvalues --- 0.32931 0.33136 0.34137 0.34517 0.34570 Eigenvalues --- 0.34704 0.34795 0.34890 0.35152 0.35476 Eigenvalues --- 0.35499 0.35506 0.35613 0.35658 0.35737 Eigenvalues --- 0.35848 0.35995 0.36113 0.36316 0.36805 Eigenvalues --- 0.40057 0.40784 0.42167 0.42251 0.43156 Eigenvalues --- 0.43932 0.45024 0.45963 0.46467 0.46747 Eigenvalues --- 0.47118 0.47356 0.47743 0.47855 0.48102 Eigenvalues --- 0.48916 0.50090 0.50538 0.52217 0.52858 Eigenvalues --- 0.53540 0.54786 0.56571 0.61331 0.63503 Eigenvalues --- 0.65051 1.04558 1.27894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.23903452D-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= 2.86211079D-03 Quartic linear search produced a step of -0.53821. Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 0.00000 2.15906 A42 2.13235 0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 0.00000 -0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 0.00000 2.21333 A57 1.92155 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-0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 -0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 0.00000 0.00000 -0.74461 D7 1.37091 0.00000 0.00000 0.00000 0.00000 1.37091 D8 3.03573 -0.00000 -0.00001 -0.00000 -0.00002 3.03571 D9 0.01154 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0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.065597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717616 2.594860 2 9 0 -3.548878 -0.960033 1.777154 3 9 0 -6.994225 -0.946765 -1.385105 4 8 0 -0.814733 0.224310 -1.276519 5 7 0 -2.100883 2.015149 0.698636 6 7 0 1.550640 -1.061470 0.252429 7 7 0 -1.835309 2.723419 -0.423145 8 7 0 -3.641086 3.568947 0.632045 9 7 0 8.615199 1.016055 -1.665419 10 6 0 -1.510278 -0.227874 -0.142817 11 6 0 -0.881169 -1.590440 0.278633 12 6 0 -1.349918 0.812074 0.993749 13 6 0 -2.997594 -0.431982 -0.467432 14 6 0 -0.814179 -2.562933 -0.903291 15 6 0 0.483994 -1.421579 0.894136 16 6 0 -3.942756 -0.784137 0.493872 17 6 0 -3.470358 -0.264297 -1.768847 18 6 0 2.651106 -0.991333 1.079925 19 6 0 -5.287148 -0.962645 0.219566 20 6 0 -4.810689 -0.434014 -2.097292 21 6 0 -3.184540 2.525724 1.303049 22 6 0 2.406352 -1.310057 2.386942 23 6 0 -5.698083 -0.780109 -1.091650 24 6 0 3.944750 -0.575512 0.504437 25 6 0 -2.785554 3.642713 -0.415882 26 6 0 5.143232 -0.716551 1.213983 27 6 0 3.977268 -0.024051 -0.781750 28 6 0 6.345932 -0.307037 0.661191 29 6 0 5.175252 0.386873 -1.344799 30 6 0 6.365632 0.248609 -0.623053 31 6 0 7.609860 0.672989 -1.200390 32 1 0 -1.538174 -2.008880 1.046688 33 1 0 -0.293288 1.071679 1.084112 34 1 0 -1.708860 0.423954 1.946032 35 1 0 -0.148195 -2.172072 -1.673120 36 1 0 -1.807156 -2.710114 -1.334755 37 1 0 -0.434987 -3.531420 -0.568733 38 1 0 -0.996054 1.174827 -1.371544 39 1 0 -2.754138 -0.000383 -2.537223 40 1 0 -5.985244 -1.232210 1.001584 41 1 0 -5.166330 -0.301494 -3.111702 42 1 0 -3.592524 2.113118 2.214405 43 1 0 3.089858 -1.315506 3.222833 44 1 0 -2.856061 4.391344 -1.191454 45 1 0 5.145769 -1.161747 2.202967 46 1 0 3.049067 0.078182 -1.331568 47 1 0 7.270706 -0.420684 1.215325 48 1 0 5.193830 0.815795 -2.340294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605636 4.266513 6.290416 0.000000 5 N 5.066117 3.480172 6.087669 2.960155 0.000000 6 N 2.560480 5.323547 8.701115 3.096111 4.795654 7 N 5.960113 4.620113 6.403908 2.831142 1.352985 8 N 7.148118 4.672412 5.975290 4.776764 2.188824 9 N 9.352004 12.795351 15.734846 9.471100 11.019136 10 C 3.850979 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124044 6.368029 2.390864 3.829409 12 C 3.657737 2.930787 6.372650 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418724 2.855215 14 C 3.924680 4.151223 6.406022 2.812121 5.018028 15 C 1.746906 4.154130 7.832251 3.017845 4.304753 16 C 5.227045 1.353844 3.587265 3.733066 3.357146 17 C 6.243280 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239143 9.955440 4.363790 5.636108 19 C 6.532826 2.334024 2.342933 4.863088 4.387374 20 C 7.389342 4.108552 2.353286 4.132157 4.599855 21 C 5.930217 3.536667 5.813610 4.191260 1.341758 22 C 1.716892 5.996592 10.135639 5.113768 5.850003 23 C 7.487788 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610658 11.107176 5.144337 6.580191 25 C 7.092867 5.155322 6.302033 4.038602 2.088036 26 C 4.711249 8.713737 12.414754 6.525731 7.759186 27 C 4.967388 8.004181 11.026745 4.823874 6.579802 28 C 6.084897 9.978930 13.511342 7.437216 8.760287 29 C 6.286411 9.363289 12.242401 5.992580 7.731044 30 C 6.763060 10.272259 13.434859 7.210080 8.749251 31 C 8.194839 11.664045 14.694796 8.436876 9.985300 32 H 2.779296 2.382559 6.067141 3.302696 4.078062 33 H 3.339791 3.899618 7.421166 2.561741 2.075120 34 H 3.325792 2.308594 6.396126 3.350247 2.059509 35 H 4.385397 4.993803 6.960780 2.518772 5.193364 36 H 4.793107 3.972450 5.478834 3.098248 5.152578 37 H 3.834848 4.670282 7.097219 3.840662 5.928395 38 H 5.210824 4.581357 6.362342 0.972311 2.492475 39 H 6.448020 4.490700 4.494592 2.324037 3.867802 40 H 6.939631 2.571278 2.606877 5.834842 5.072019 41 H 8.342152 5.191410 2.595902 4.751922 5.411329 42 H 5.804326 3.104408 5.821592 4.844612 2.128883 43 H 2.454333 6.803614 11.093142 6.153133 6.663979 44 H 8.041790 6.158722 6.757019 4.640951 3.128744 45 H 4.446546 8.707404 12.660961 7.039571 8.054169 46 H 4.890842 7.367151 10.095598 3.866954 5.864772 47 H 6.788565 10.847578 14.509558 8.485260 9.696749 48 H 7.106884 9.825573 12.351830 6.130604 7.992896 6 7 8 9 10 6 N 0.000000 7 N 5.123127 0.000000 8 N 6.966986 2.255920 0.000000 9 N 7.609353 10.661682 12.728398 0.000000 10 C 3.196923 2.982341 4.422285 10.314599 0.000000 11 C 2.488813 4.473506 5.861853 10.037638 1.558840 12 C 3.531708 2.428256 3.602863 10.315830 1.548867 13 C 4.647676 3.362948 4.198852 11.763884 1.535951 14 C 3.030255 5.405438 6.924493 10.114503 2.552522 15 C 1.295839 4.929036 6.479994 8.866221 2.545058 16 C 5.505689 4.193472 4.365712 12.868779 2.575219 17 C 5.470966 3.662068 4.526277 12.153629 2.547002 18 C 1.378657 6.015523 7.783857 6.865633 4.403985 19 C 6.838581 5.090711 4.838904 14.168404 3.864707 20 C 6.810389 4.650273 4.984069 13.510873 3.841248 21 C 6.032719 2.199831 1.321740 12.260700 3.532136 22 C 2.313047 6.492858 7.965918 7.770599 4.786521 23 C 7.377648 5.257625 5.110444 14.436947 4.329314 24 C 2.455896 6.719556 8.645098 5.390219 5.504281 25 C 6.432617 1.322165 1.354816 11.765961 4.084403 26 C 3.735006 7.950699 9.791240 4.831918 6.808003 27 C 2.834482 6.439195 8.540946 4.834573 5.528375 28 C 4.871456 8.791595 10.712825 3.509025 7.897640 29 C 4.217422 7.446936 9.579212 3.511681 6.820482 30 C 5.066254 8.568552 10.617642 2.595391 7.904911 31 C 6.467857 9.696369 11.761299 1.159592 9.225341 32 H 3.327042 4.964207 5.975477 10.936030 2.141887 33 H 2.939744 2.716228 4.201007 9.323313 2.162234 34 H 3.962211 3.304016 3.918040 10.953509 2.197181 35 H 2.797716 5.326783 7.104461 9.325304 2.824358 36 H 4.063493 5.509547 6.830681 11.073354 2.769543 37 H 3.273786 6.411327 7.882649 10.187646 3.500153 38 H 3.758186 2.000486 4.091744 9.617056 1.934365 39 H 5.238241 3.568287 4.855003 11.447926 2.707789 40 H 7.574954 5.907521 5.355627 15.011347 4.726909 41 H 7.550671 5.241578 5.596634 13.919706 4.710246 42 H 6.354486 3.227528 2.150735 12.856324 3.920776 43 H 3.355149 7.339165 8.710664 7.736962 5.802740 44 H 7.158002 2.101002 2.148895 11.966914 4.924221 45 H 4.091406 8.409900 10.102281 5.634197 7.118832 46 H 2.460313 5.628466 7.797394 5.654458 4.721697 47 H 5.835832 9.771872 11.632910 3.488633 8.887486 48 H 4.849657 7.531486 9.719588 3.493040 7.131845 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173290 3.085543 1.393359 3.860592 4.490285 17 C 3.557349 3.645103 1.394742 3.617762 4.905883 18 C 3.671235 4.389522 5.883452 4.290836 2.217207 19 C 4.450872 4.387569 2.448597 4.881514 5.828528 20 C 4.735343 4.804603 2.437983 4.682951 6.160974 21 C 4.826774 2.529446 3.452184 6.031664 5.404308 22 C 3.915530 4.533652 6.174229 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202543 6.524791 24 C 4.936655 5.495301 7.011510 5.345927 3.583926 25 C 5.612034 3.472841 4.080534 6.529466 6.168723 26 C 6.158894 6.674294 8.317523 6.586556 4.723121 27 C 5.213674 5.677184 6.993848 5.423897 4.118816 28 C 7.350134 7.783901 9.412273 7.668367 5.971498 29 C 6.574613 6.944598 8.260491 6.691006 5.503747 30 C 7.530688 7.903244 9.389219 7.715762 6.299608 31 C 8.911127 9.225574 10.690008 9.029058 7.717008 32 H 1.093918 2.827725 2.628512 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175105 2.618510 34 H 2.742823 1.089183 2.866753 4.223812 3.053045 35 H 2.164460 4.178691 3.549743 1.090386 2.748401 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771364 3.750356 39 H 3.737022 3.885831 2.128281 3.605528 4.927425 40 H 5.167453 5.066103 3.424094 5.669152 6.472901 41 H 5.614122 5.714872 3.422368 5.378885 7.016231 42 H 4.981466 2.865658 3.744826 6.269344 5.554744 43 H 4.951057 5.404353 7.173266 5.815710 3.496371 44 H 6.468624 4.455867 4.879417 7.253570 7.021091 45 H 6.341200 6.895806 8.601044 6.865358 4.848989 46 H 4.563310 5.029589 6.129364 4.699316 3.712498 47 H 8.288474 8.711140 10.405278 8.628043 6.867636 48 H 7.039486 7.344147 8.494939 7.041090 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790907 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490679 4.159622 6.817202 4.214690 4.792362 22 C 6.646163 7.273233 1.367401 8.000510 8.541750 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890272 7.761991 1.475671 9.244401 9.134918 25 C 4.665167 4.190967 7.298568 5.279309 4.852630 26 C 9.114731 9.126650 2.510810 10.480565 10.494042 27 C 8.058023 7.516596 2.481969 9.365521 8.895331 28 C 10.301103 10.112688 3.780917 11.659906 11.493283 29 C 9.374969 8.680462 3.761655 10.664438 10.047842 30 C 10.420027 9.915777 4.270280 11.745826 11.293782 31 C 11.766762 11.134311 5.706053 13.077629 12.501997 32 H 2.754563 3.834599 4.311216 3.979138 4.803559 33 H 4.136551 4.474146 3.595205 5.461186 5.726723 34 H 2.925499 4.168560 4.665028 4.208026 5.167778 35 H 4.584857 3.832171 4.099938 5.608369 4.993958 36 H 3.407939 2.989432 5.353596 4.192840 3.844907 37 H 4.580517 4.618209 4.323666 5.546484 5.574692 38 H 4.000047 2.889829 4.899360 5.051129 4.203156 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387770 4.640401 7.064529 4.038744 5.153886 43 H 7.562225 8.310136 2.211255 8.906085 9.565533 44 H 5.550391 4.731356 8.028777 6.047013 5.284429 45 H 9.255533 9.529868 2.741096 10.621642 10.869816 46 H 7.277459 6.543043 2.667870 8.542939 7.913561 47 H 11.242524 11.149001 4.656681 12.608924 12.527320 48 H 9.698943 8.749932 4.629152 10.934653 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793851 8.835344 0.000000 24 C 7.815511 2.539695 9.776173 0.000000 25 C 2.088440 7.703353 5.338618 7.996086 0.000000 26 C 8.937117 3.036214 11.083956 1.399895 9.193764 27 C 7.882844 3.763270 9.709792 1.399801 7.701609 28 C 9.963253 4.416397 12.180088 2.421224 10.007230 29 C 9.026179 4.946946 10.938708 2.420743 8.650884 30 C 10.005044 5.212045 12.116561 2.794831 9.762534 31 C 11.234719 6.624041 13.387481 4.230629 10.839711 32 H 4.831032 4.224207 4.836032 5.693069 5.969554 33 H 3.243689 3.828589 6.113498 4.583692 3.882214 34 H 2.647356 4.487334 5.156663 5.919496 4.135011 35 H 6.336107 4.873693 5.751254 4.903361 6.507537 36 H 6.022391 5.793517 4.350096 6.404964 6.493074 37 H 6.910326 4.663012 5.961823 5.391769 7.550942 38 H 3.710504 5.645993 5.099920 5.567273 3.194693 39 H 4.616725 7.252124 3.371122 7.379536 4.215831 40 H 4.696476 8.505537 2.160668 9.964094 6.001009 41 H 5.604523 9.412641 2.142998 9.806290 5.337819 42 H 1.080399 6.909009 4.871769 8.183105 3.147900 43 H 7.603202 1.079780 9.804556 2.944165 8.505566 44 H 3.132249 8.544231 5.901776 8.590503 1.080246 45 H 9.154307 2.749591 11.339721 2.161278 9.635720 46 H 7.196494 4.020897 8.792431 2.144873 6.898345 47 H 10.862836 5.081891 13.177284 3.404603 10.968154 48 H 9.294886 5.885239 11.078799 3.404178 8.681325 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074900 7.518573 8.387756 33 H 5.724543 4.787454 6.794039 6.022748 6.923372 34 H 6.984828 6.322464 8.189313 7.630330 8.475162 35 H 6.201057 4.735819 7.148500 5.915664 7.027965 36 H 7.666697 6.401586 8.731061 7.638419 8.720953 37 H 6.497545 5.640480 7.608562 6.886950 7.780745 38 H 6.924817 5.149669 7.760972 6.221463 7.457382 39 H 8.772279 6.956584 9.650655 8.027892 9.321815 40 H 11.142441 10.192721 12.370518 11.518837 12.544975 41 H 11.187980 9.439864 12.114740 10.513996 11.810256 42 H 9.236953 8.417017 10.346136 9.618822 10.521047 43 H 2.934378 4.300237 4.263923 5.301908 5.288477 44 H 9.791088 8.146039 10.496845 8.975594 10.125461 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236362 3.322798 0.000000 34 H 9.838726 2.599353 1.779409 0.000000 35 H 8.276791 3.058763 4.259730 4.719458 0.000000 36 H 10.007179 2.497069 4.737581 4.538239 1.776550 37 H 9.099209 2.478858 4.892903 4.857138 1.774753 38 H 8.622232 4.034567 2.556319 3.475372 3.465768 39 H 10.471532 4.284512 4.507678 4.623012 3.500549 40 H 13.903428 4.514607 6.141097 4.682128 6.489108 41 H 12.955067 5.776755 6.575484 6.169364 5.545292 42 H 11.799499 4.751293 3.639658 2.544305 6.733431 43 H 6.629437 5.160916 4.660307 5.261524 5.932036 44 H 11.106833 6.907168 4.771392 5.186528 7.116387 45 H 4.584848 6.835914 5.985263 7.040341 6.638589 46 H 4.601286 5.572676 4.241920 5.787926 3.924638 47 H 2.673354 8.952496 7.710926 9.048755 8.151722 48 H 2.675252 8.048001 6.473060 8.134695 6.157086 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968880 4.807085 0.000000 39 H 3.112129 4.660647 2.414702 0.000000 40 H 5.009900 6.209478 6.026407 4.947787 0.000000 41 H 4.499228 6.267753 4.753828 2.497873 4.296042 42 H 6.248811 7.041073 4.525602 5.267613 4.288037 43 H 6.833541 5.631233 6.633607 8.310239 9.343359 44 H 7.179933 8.307802 3.719951 4.594426 6.798938 45 H 7.953369 6.666521 7.480554 9.285832 11.195880 46 H 5.599777 5.074424 4.191328 5.927643 9.422287 47 H 9.703194 8.499250 8.807774 10.712412 13.282488 48 H 7.902971 7.329413 6.275512 7.992191 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055958 0.000000 43 H 10.455582 7.578035 0.000000 44 H 5.572021 4.163240 9.349226 0.000000 45 H 11.632933 9.331808 2.300118 10.314466 0.000000 46 H 8.414617 7.799078 4.763046 7.313927 4.292612 47 H 13.168798 11.199468 4.723377 11.467329 2.457635 48 H 10.448748 9.981400 6.318032 8.882856 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527237930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105495860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000098 -0.000001620 -0.000001093 2 9 0.000000032 -0.000001191 -0.000000474 3 9 -0.000000079 0.000000866 -0.000000312 4 8 -0.000000073 0.000000773 0.000000221 5 7 0.000000149 -0.000000428 0.000001554 6 7 -0.000000027 -0.000000248 -0.000000750 7 7 -0.000000294 0.000000025 0.000001950 8 7 0.000000041 -0.000000289 0.000002548 9 7 -0.000000015 0.000001128 0.000000355 10 6 -0.000000016 0.000000100 0.000000027 11 6 0.000000049 -0.000000272 -0.000000939 12 6 -0.000000035 -0.000000617 0.000000654 13 6 -0.000000057 0.000000248 -0.000000118 14 6 -0.000000027 0.000000595 -0.000001595 15 6 0.000000030 -0.000000642 -0.000000921 16 6 0.000000048 -0.000000337 -0.000000322 17 6 -0.000000019 0.000001153 0.000000095 18 6 0.000000049 -0.000000659 -0.000000685 19 6 0.000000073 -0.000000167 -0.000000316 20 6 -0.000000085 0.000001359 -0.000000061 21 6 0.000000117 -0.000001022 0.000001828 22 6 0.000000107 -0.000001653 -0.000000890 23 6 -0.000000040 0.000000693 -0.000000188 24 6 0.000000027 -0.000000328 -0.000000464 25 6 0.000000053 0.000000417 0.000002659 26 6 0.000000077 -0.000000821 -0.000000598 27 6 -0.000000036 0.000000535 -0.000000134 28 6 0.000000057 -0.000000399 -0.000000490 29 6 0.000000042 0.000000896 0.000000132 30 6 0.000000079 0.000000435 -0.000000058 31 6 -0.000000282 0.000000726 0.000000319 32 1 0.000000068 -0.000000703 -0.000001224 33 1 0.000000031 -0.000000753 0.000000794 34 1 0.000000105 -0.000001304 0.000000408 35 1 -0.000000068 0.000001098 -0.000001383 36 1 -0.000000050 0.000000874 -0.000001669 37 1 -0.000000018 0.000000369 -0.000002272 38 1 -0.000000052 0.000000903 0.000000873 39 1 -0.000000082 0.000001671 0.000000170 40 1 0.000000032 -0.000000695 -0.000000518 41 1 -0.000000127 0.000002030 0.000000057 42 1 0.000000095 -0.000001499 0.000001674 43 1 0.000000138 -0.000002169 -0.000000936 44 1 -0.000000055 0.000000781 0.000003112 45 1 0.000000088 -0.000001466 -0.000000920 46 1 -0.000000056 0.000000879 -0.000000005 47 1 0.000000020 -0.000000812 -0.000000509 48 1 -0.000000113 0.000001541 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003112 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000069 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= 5.91D-12 DEPred=-3.07D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00286 0.00319 0.00442 0.00602 0.00746 Eigenvalues --- 0.00948 0.01219 0.01437 0.01533 0.01795 Eigenvalues --- 0.01867 0.02007 0.02100 0.02104 0.02149 Eigenvalues --- 0.02156 0.02165 0.02190 0.02206 0.02215 Eigenvalues --- 0.02217 0.02236 0.02242 0.02265 0.02277 Eigenvalues --- 0.02283 0.02288 0.02374 0.02500 0.02530 Eigenvalues --- 0.02565 0.02863 0.03013 0.03783 0.04715 Eigenvalues --- 0.05028 0.05203 0.05387 0.05578 0.05630 Eigenvalues --- 0.05703 0.06044 0.06137 0.06782 0.07888 Eigenvalues --- 0.08111 0.08221 0.09350 0.11862 0.14326 Eigenvalues --- 0.14898 0.15126 0.15573 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16014 0.16019 Eigenvalues --- 0.16032 0.16108 0.16155 0.16367 0.17153 Eigenvalues --- 0.18003 0.19597 0.21290 0.22004 0.22497 Eigenvalues --- 0.22806 0.23371 0.23447 0.24005 0.24329 Eigenvalues --- 0.24403 0.24754 0.24896 0.24981 0.25175 Eigenvalues --- 0.25733 0.25863 0.26716 0.27337 0.28971 Eigenvalues --- 0.29555 0.29831 0.31405 0.31707 0.31969 Eigenvalues --- 0.32931 0.33136 0.34137 0.34517 0.34570 Eigenvalues --- 0.34704 0.34795 0.34890 0.35152 0.35476 Eigenvalues --- 0.35499 0.35506 0.35613 0.35658 0.35737 Eigenvalues --- 0.35848 0.35995 0.36113 0.36316 0.36805 Eigenvalues --- 0.40057 0.40784 0.42167 0.42251 0.43156 Eigenvalues --- 0.43932 0.45024 0.45963 0.46467 0.46747 Eigenvalues --- 0.47118 0.47356 0.47743 0.47855 0.48102 Eigenvalues --- 0.48916 0.50090 0.50538 0.52217 0.52858 Eigenvalues --- 0.53540 0.54786 0.56571 0.61331 0.63503 Eigenvalues --- 0.65051 1.04558 1.27894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.61264619D-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= 2.86210967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 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 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.430313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717612 2.594862 2 9 0 -3.548891 -0.960025 1.777151 3 9 0 -6.994221 -0.946788 -1.385128 4 8 0 -0.814734 0.224306 -1.276517 5 7 0 -2.100881 2.015150 0.698639 6 7 0 1.550636 -1.061472 0.252430 7 7 0 -1.835311 2.723415 -0.423146 8 7 0 -3.641051 3.568982 0.632076 9 7 0 8.615191 1.016060 -1.665425 10 6 0 -1.510281 -0.227877 -0.142816 11 6 0 -0.881173 -1.590442 0.278636 12 6 0 -1.349922 0.812071 0.993750 13 6 0 -2.997597 -0.431986 -0.467436 14 6 0 -0.814183 -2.562937 -0.903286 15 6 0 0.483990 -1.421579 0.894138 16 6 0 -3.942763 -0.784137 0.493866 17 6 0 -3.470354 -0.264311 -1.768854 18 6 0 2.651103 -0.991331 1.079925 19 6 0 -5.287152 -0.962651 0.219554 20 6 0 -4.810683 -0.434034 -2.097306 21 6 0 -3.184517 2.525747 1.303071 22 6 0 2.406349 -1.310055 2.386943 23 6 0 -5.698081 -0.780124 -1.091666 24 6 0 3.944745 -0.575510 0.504436 25 6 0 -2.785534 3.642732 -0.415865 26 6 0 5.143229 -0.716548 1.213980 27 6 0 3.977262 -0.024049 -0.781751 28 6 0 6.345928 -0.307034 0.661187 29 6 0 5.175245 0.386876 -1.344802 30 6 0 6.365626 0.248612 -0.623057 31 6 0 7.609853 0.672993 -1.200395 32 1 0 -1.538178 -2.008880 1.046692 33 1 0 -0.293292 1.071672 1.084117 34 1 0 -1.708868 0.423951 1.946032 35 1 0 -0.148200 -2.172078 -1.673116 36 1 0 -1.807160 -2.710120 -1.334749 37 1 0 -0.434991 -3.531424 -0.568726 38 1 0 -0.996057 1.174822 -1.371546 39 1 0 -2.754130 -0.000402 -2.537228 40 1 0 -5.985252 -1.232212 1.001570 41 1 0 -5.166318 -0.301523 -3.111718 42 1 0 -3.592494 2.113149 2.214433 43 1 0 3.089856 -1.315502 3.222834 44 1 0 -2.856038 4.391365 -1.191434 45 1 0 5.145767 -1.161744 2.202964 46 1 0 3.049060 0.078184 -1.331568 47 1 0 7.270703 -0.420680 1.215320 48 1 0 5.193822 0.815797 -2.340296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605632 4.266514 6.290415 0.000000 5 N 5.066112 3.480170 6.087687 2.960158 0.000000 6 N 2.560480 5.323555 8.701110 3.096107 4.795651 7 N 5.960109 4.620107 6.403916 2.831142 1.352985 8 N 7.148110 4.672429 5.975369 4.776783 2.188824 9 N 9.352005 12.795356 15.734837 9.471094 11.019128 10 C 3.850979 2.894520 5.668666 1.404825 2.467392 11 C 2.836695 3.124050 6.368026 2.390863 3.829410 12 C 3.657733 2.930786 6.372656 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855223 14 C 3.924680 4.151228 6.406011 2.812121 5.018031 15 C 1.746907 4.154139 7.832249 3.017842 4.304751 16 C 5.227051 1.353844 3.587265 3.733066 3.357152 17 C 6.243278 3.614462 3.609800 2.744715 3.627660 18 C 2.535912 6.239152 9.955437 4.363785 5.636103 19 C 6.532832 2.334024 2.342934 4.863088 4.387385 20 C 7.389341 4.108552 2.353286 4.132156 4.599873 21 C 5.930209 3.536683 5.813670 4.191274 1.341758 22 C 1.716892 5.996603 10.135640 5.113764 5.849998 23 C 7.487791 3.589080 1.339357 4.989000 4.894752 24 C 3.983820 7.610666 11.107172 5.144331 6.580184 25 C 7.092861 5.155328 6.302080 4.038615 2.088036 26 C 4.711250 8.713747 12.414751 6.525726 7.759180 27 C 4.967388 8.004187 11.026738 4.823867 6.579795 28 C 6.084897 9.978938 13.511338 7.437210 8.760280 29 C 6.286411 9.363294 12.242393 5.992573 7.731037 30 C 6.763060 10.272266 13.434852 7.210074 8.749244 31 C 8.194839 11.664051 14.694787 8.436870 9.985292 32 H 2.779296 2.382568 6.067141 3.302695 4.078062 33 H 3.339781 3.899617 7.421172 2.561743 2.075120 34 H 3.325792 2.308591 6.396132 3.350247 2.059509 35 H 4.385398 4.993807 6.960767 2.518772 5.193367 36 H 4.793107 3.972452 5.478821 3.098250 5.152583 37 H 3.834849 4.670290 7.097208 3.840662 5.928397 38 H 5.210823 4.581356 6.362341 0.972311 2.492479 39 H 6.448015 4.490700 4.494592 2.324035 3.867818 40 H 6.939639 2.571277 2.606878 5.834842 5.072028 41 H 8.342149 5.191410 2.595902 4.751920 5.411349 42 H 5.804318 3.104435 5.821666 4.844627 2.128883 43 H 2.454333 6.803626 11.093145 6.153128 6.663974 44 H 8.041784 6.158727 6.757066 4.640964 3.128744 45 H 4.446547 8.707415 12.660960 7.039566 8.054164 46 H 4.890841 7.367154 10.095589 3.866948 5.864765 47 H 6.788565 10.847587 14.509554 8.485255 9.696742 48 H 7.106884 9.825576 12.351819 6.130598 7.992888 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966982 2.255919 0.000000 9 N 7.609353 10.661675 12.728370 0.000000 10 C 3.196922 2.982340 4.422304 10.314597 0.000000 11 C 2.488813 4.473504 5.861869 10.037637 1.558840 12 C 3.531707 2.428257 3.602865 10.315828 1.548867 13 C 4.647674 3.362949 4.198893 11.763880 1.535951 14 C 3.030255 5.405437 6.924518 10.114503 2.552523 15 C 1.295839 4.929034 6.479996 8.866221 2.545057 16 C 5.505691 4.193469 4.365751 12.868779 2.575220 17 C 5.470959 3.662076 4.526338 12.153619 2.547001 18 C 1.378657 6.015519 7.783844 6.865633 4.403983 19 C 6.838581 5.090712 4.838958 14.168402 3.864708 20 C 6.810382 4.650283 4.984145 13.510862 3.841248 21 C 6.032715 2.199830 1.321740 12.260679 3.532153 22 C 2.313047 6.492855 7.965903 7.770600 4.786521 23 C 7.377644 5.257632 5.110517 14.436940 4.329314 24 C 2.455896 6.719551 8.645080 5.390219 5.504279 25 C 6.432614 1.322165 1.354816 11.765940 4.084415 26 C 3.735007 7.950694 9.791218 4.831918 6.808001 27 C 2.834482 6.439189 8.540929 4.834573 5.528373 28 C 4.871456 8.791591 10.712800 3.509025 7.897639 29 C 4.217422 7.446929 9.579191 3.511681 6.820480 30 C 5.066254 8.568546 10.617617 2.595391 7.904909 31 C 6.467857 9.696363 11.761272 1.159592 9.225339 32 H 3.327042 4.964205 5.975494 10.936030 2.141887 33 H 2.939740 2.716233 4.200999 9.323312 2.162234 34 H 3.962213 3.304016 3.918039 10.953512 2.197180 35 H 2.797716 5.326783 7.104483 9.325305 2.824358 36 H 4.063492 5.509547 6.830715 11.073354 2.769543 37 H 3.273786 6.411326 7.882672 10.187647 3.500153 38 H 3.758184 2.000488 4.091759 9.617051 1.934365 39 H 5.238231 3.568298 4.855060 11.447912 2.707788 40 H 7.574956 5.907521 5.355676 15.011347 4.726910 41 H 7.550662 5.241591 5.596717 13.919691 4.710246 42 H 6.354483 3.227528 2.150735 12.856301 3.920795 43 H 3.355149 7.339161 8.710644 7.736962 5.802739 44 H 7.157999 2.101002 2.148895 11.966890 4.924232 45 H 4.091406 8.409897 10.102258 5.634197 7.118831 46 H 2.460313 5.628460 7.797381 5.654458 4.721694 47 H 5.835832 9.771867 11.632882 3.488634 8.887484 48 H 4.849657 7.531480 9.719568 3.493039 7.131842 11 12 13 14 15 11 C 0.000000 12 C 2.550134 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908509 3.081917 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173292 3.085545 1.393359 3.860592 4.490289 17 C 3.557345 3.645108 1.394742 3.617753 4.905878 18 C 3.671235 4.389520 5.883451 4.290836 2.217207 19 C 4.450873 4.387573 2.448597 4.881510 5.828531 20 C 4.735338 4.804609 2.437983 4.682939 6.160970 21 C 4.826787 2.529447 3.452219 6.031683 5.404309 22 C 3.915530 4.533650 6.174230 4.771493 2.436466 23 C 5.073159 5.078437 2.793471 5.202534 6.524790 24 C 4.936655 5.495299 7.011508 5.345928 3.583926 25 C 5.612044 3.472843 4.080558 6.529482 6.168724 26 C 6.158894 6.674293 8.317522 6.586556 4.723121 27 C 5.213674 5.677182 6.993844 5.423898 4.118816 28 C 7.350134 7.783900 9.412271 7.668367 5.971498 29 C 6.574613 6.944596 8.260487 6.691007 5.503747 30 C 7.530688 7.903242 9.389216 7.715763 6.299608 31 C 8.911127 9.225572 10.690004 9.029058 7.717008 32 H 1.093918 2.827722 2.628513 2.152571 2.111246 33 H 2.842755 1.091800 3.461440 4.175103 2.618504 34 H 2.742821 1.089183 2.866753 4.223810 3.053046 35 H 2.164459 4.178691 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705782 4.022900 1.092559 2.726893 38 H 3.222264 2.418974 2.721288 3.771364 3.750355 39 H 3.737016 3.885835 2.128281 3.605516 4.927417 40 H 5.167454 5.066107 3.424094 5.669149 6.472905 41 H 5.614115 5.714879 3.422369 5.378871 7.016224 42 H 4.981482 2.865658 3.744868 6.269367 5.554746 43 H 4.951057 5.404351 7.173268 5.815710 3.496371 44 H 6.468634 4.455868 4.879439 7.253587 7.021092 45 H 6.341201 6.895805 8.601044 6.865358 4.848990 46 H 4.563310 5.029586 6.129360 4.699318 3.712498 47 H 8.288474 8.711139 10.405276 8.628043 6.867636 48 H 7.039486 7.344145 8.494934 7.041092 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790901 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129183 2.423695 0.000000 21 C 3.490714 4.159670 6.817191 4.214737 4.792420 22 C 6.646169 7.273230 1.367401 8.000515 8.541748 23 C 2.365390 2.384830 8.629558 1.386173 1.385123 24 C 7.890274 7.761984 1.475671 9.244402 9.134911 25 C 4.665186 4.191008 7.298558 5.279337 4.852679 26 C 9.114734 9.126644 2.510810 10.480568 10.494035 27 C 8.058022 7.516587 2.481969 9.365520 8.895321 28 C 10.301105 10.112681 3.780917 11.659907 11.493275 29 C 9.374968 8.680452 3.761655 10.664435 10.047831 30 C 10.420027 9.915768 4.270280 11.745825 11.293773 31 C 11.766761 11.134301 5.706053 13.077627 12.501986 32 H 2.754567 3.834597 4.311216 3.979141 4.803556 33 H 4.136552 4.474150 3.595199 5.461189 5.726729 34 H 2.925500 4.168563 4.665031 4.208029 5.167782 35 H 4.584855 3.832160 4.099938 5.608364 4.993944 36 H 3.407938 2.989422 5.353596 4.192834 3.844894 37 H 4.580519 4.618200 4.323667 5.546482 5.574681 38 H 4.000045 2.889828 4.899357 5.051128 4.203156 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897066 3.398392 1.083083 42 H 3.387818 4.640454 7.064517 4.038806 5.153952 43 H 7.562231 8.310133 2.211255 8.906091 9.565531 44 H 5.550408 4.731397 8.028767 6.047040 5.284479 45 H 9.255537 9.529862 2.741096 10.621646 10.869810 46 H 7.277458 6.543033 2.667870 8.542936 7.913550 47 H 11.242527 11.148993 4.656681 12.608926 12.527312 48 H 9.698941 8.749922 4.629152 10.934648 10.085199 21 22 23 24 25 21 C 0.000000 22 C 6.866290 0.000000 23 C 4.793908 8.835346 0.000000 24 C 7.815497 2.539695 9.776170 0.000000 25 C 2.088441 7.703342 5.338660 7.996073 0.000000 26 C 8.937100 3.036215 11.083954 1.399895 9.193748 27 C 7.882830 3.763270 9.709786 1.399801 7.701595 28 C 9.963234 4.416397 12.180084 2.421224 10.007212 29 C 9.026163 4.946946 10.938701 2.420743 8.650868 30 C 10.005026 5.212045 12.116555 2.794831 9.762516 31 C 11.234698 6.624041 13.387474 4.230629 10.839691 32 H 4.831046 4.224207 4.836032 5.693069 5.969564 33 H 3.243680 3.828582 6.113503 4.583688 3.882212 34 H 2.647354 4.487337 5.156668 5.919499 4.135011 35 H 6.336124 4.873693 5.751243 4.903362 6.507552 36 H 6.022417 5.793517 4.350084 6.404965 6.493096 37 H 6.910343 4.663012 5.961815 5.391771 7.550956 38 H 3.710516 5.645991 5.099919 5.567270 3.194704 39 H 4.616769 7.252116 3.371122 7.379525 4.215874 40 H 4.696518 8.505545 2.160668 9.964098 6.001033 41 H 5.604584 9.412636 2.142998 9.806280 5.337875 42 H 1.080399 6.908994 4.871839 8.183089 3.147900 43 H 7.603186 1.079780 9.804558 2.944166 8.505552 44 H 3.132250 8.544220 5.901818 8.590488 1.080246 45 H 9.154290 2.749591 11.339720 2.161278 9.635704 46 H 7.196483 4.020897 8.792423 2.144873 6.898334 47 H 10.862815 5.081891 13.177281 3.404603 10.968135 48 H 9.294870 5.885239 11.078790 3.404178 8.681309 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807298 6.140264 8.074901 7.518573 8.387756 33 H 5.724539 4.787452 6.794037 6.022747 6.923370 34 H 6.984831 6.322466 8.189316 7.630332 8.475165 35 H 6.201057 4.735820 7.148500 5.915665 7.027965 36 H 7.666697 6.401587 8.731061 7.638420 8.720954 37 H 6.497546 5.640482 7.608563 6.886952 7.780747 38 H 6.924814 5.149665 7.760969 6.221458 7.457377 39 H 8.772268 6.956571 9.650644 8.027879 9.321803 40 H 11.142446 10.192721 12.370521 11.518836 12.544977 41 H 11.187970 9.439852 12.114729 10.513982 11.810243 42 H 9.236933 8.417003 10.346114 9.618805 10.521026 43 H 2.934378 4.300237 4.263923 5.301908 5.288478 44 H 9.791071 8.146024 10.496825 8.975576 10.125441 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236360 3.322792 0.000000 34 H 9.838729 2.599349 1.779409 0.000000 35 H 8.276791 3.058763 4.259730 4.719458 0.000000 36 H 10.007179 2.497069 4.737579 4.538236 1.776550 37 H 9.099211 2.478859 4.892899 4.857136 1.774753 38 H 8.622227 4.034567 2.556326 3.475375 3.465768 39 H 10.471519 4.284508 4.507683 4.623015 3.500534 40 H 13.903428 4.514611 6.141100 4.682130 6.489104 41 H 12.955052 5.776751 6.575492 6.169369 5.545275 42 H 11.799477 4.751311 3.639646 2.544302 6.733451 43 H 6.629437 5.160917 4.660300 5.261528 5.932036 44 H 11.106811 6.907178 4.771391 5.186528 7.116403 45 H 4.584848 6.835914 5.985259 7.040346 6.638588 46 H 4.601286 5.572675 4.241918 5.787927 3.924640 47 H 2.673355 8.952497 7.710924 9.048759 8.151722 48 H 2.675252 8.048001 6.473059 8.134696 6.157087 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112118 4.660636 2.414702 0.000000 40 H 5.009895 6.209477 6.026405 4.947787 0.000000 41 H 4.499211 6.267738 4.753828 2.497873 4.296042 42 H 6.248842 7.041094 4.525614 5.267659 4.288096 43 H 6.833541 5.631233 6.633605 8.310232 9.343368 44 H 7.179956 8.307817 3.719963 4.594471 6.798961 45 H 7.953369 6.666521 7.480552 9.285822 11.195887 46 H 5.599778 5.074427 4.191322 5.927630 9.422285 47 H 9.703194 8.499251 8.807770 10.712400 13.282492 48 H 7.902972 7.329415 6.275506 7.992177 11.846270 41 42 43 44 45 41 H 0.000000 42 H 6.056026 0.000000 43 H 10.455578 7.578016 0.000000 44 H 5.572080 4.163240 9.349212 0.000000 45 H 11.632925 9.331787 2.300118 10.314449 0.000000 46 H 8.414603 7.799067 4.763045 7.313915 4.292612 47 H 13.168787 11.199444 4.723378 11.467307 2.457635 48 H 10.448732 9.981384 6.318032 8.882839 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832936 0.0629148 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7514256238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7092515275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 773. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000133 -0.000001892 -0.000001188 2 9 0.000000190 -0.000001251 -0.000000453 3 9 -0.000000054 0.000000916 -0.000000235 4 8 -0.000000055 0.000001049 0.000000181 5 7 -0.000000011 -0.000000678 0.000001516 6 7 0.000000202 -0.000000088 -0.000000720 7 7 0.000000615 0.000000868 0.000002155 8 7 -0.000000111 -0.000000674 0.000002494 9 7 -0.000000124 0.000001087 0.000000422 10 6 -0.000000137 0.000000146 0.000000025 11 6 0.000000029 -0.000000176 -0.000000985 12 6 0.000000008 -0.000000784 0.000000555 13 6 0.000000130 0.000000378 -0.000000183 14 6 -0.000000045 0.000000587 -0.000001596 15 6 0.000000011 -0.000000651 -0.000000670 16 6 -0.000000041 -0.000000368 -0.000000137 17 6 -0.000000052 0.000001131 -0.000000021 18 6 -0.000000019 -0.000000855 -0.000000779 19 6 -0.000000007 -0.000000222 -0.000000371 20 6 -0.000000158 0.000001401 0.000000020 21 6 -0.000000119 -0.000000728 0.000001885 22 6 0.000000096 -0.000001470 -0.000000929 23 6 0.000000009 0.000000731 -0.000000338 24 6 0.000000015 -0.000000313 -0.000000490 25 6 -0.000000325 -0.000000165 0.000002454 26 6 0.000000016 -0.000000778 -0.000000644 27 6 -0.000000032 0.000000454 -0.000000048 28 6 -0.000000004 -0.000000478 -0.000000272 29 6 -0.000000187 0.000000878 0.000000050 30 6 -0.000000140 0.000000388 0.000000010 31 6 0.000000202 0.000000885 0.000000096 32 1 -0.000000008 -0.000000754 -0.000001156 33 1 0.000000080 -0.000000737 0.000000730 34 1 0.000000082 -0.000001302 0.000000465 35 1 -0.000000060 0.000001101 -0.000001370 36 1 -0.000000046 0.000000864 -0.000001659 37 1 -0.000000011 0.000000364 -0.000002262 38 1 -0.000000042 0.000000828 0.000000954 39 1 -0.000000152 0.000001710 0.000000196 40 1 0.000000039 -0.000000704 -0.000000513 41 1 -0.000000114 0.000002087 0.000000103 42 1 0.000000081 -0.000001511 0.000001582 43 1 0.000000123 -0.000002153 -0.000000932 44 1 -0.000000075 0.000000719 0.000003110 45 1 0.000000105 -0.000001492 -0.000000909 46 1 -0.000000039 0.000000889 -0.000000017 47 1 0.000000085 -0.000000814 -0.000000509 48 1 -0.000000082 0.000001577 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001558 RMS 0.000000179 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 165 170 DE= 2.27D-11 DEPred=-1.43D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.16471095D-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= 3.14411397D-03 Quartic linear search produced a step of -0.68102. Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 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3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.314310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717604 2.594864 2 9 0 -3.548886 -0.960035 1.777150 3 9 0 -6.994218 -0.946781 -1.385126 4 8 0 -0.814732 0.224316 -1.276512 5 7 0 -2.100891 2.015150 0.698643 6 7 0 1.550640 -1.061467 0.252431 7 7 0 -1.835319 2.723419 -0.423139 8 7 0 -3.641086 3.568957 0.632061 9 7 0 8.615201 1.016039 -1.665431 10 6 0 -1.510279 -0.227871 -0.142812 11 6 0 -0.881169 -1.590436 0.278638 12 6 0 -1.349926 0.812076 0.993755 13 6 0 -2.997594 -0.431982 -0.467434 14 6 0 -0.814179 -2.562929 -0.903285 15 6 0 0.483994 -1.421573 0.894140 16 6 0 -3.942759 -0.784140 0.493866 17 6 0 -3.470353 -0.264299 -1.768851 18 6 0 2.651107 -0.991328 1.079926 19 6 0 -5.287149 -0.962653 0.219554 20 6 0 -4.810681 -0.434021 -2.097303 21 6 0 -3.184542 2.525731 1.303062 22 6 0 2.406353 -1.310048 2.386944 23 6 0 -5.698078 -0.780119 -1.091665 24 6 0 3.944751 -0.575511 0.504435 25 6 0 -2.785558 3.642720 -0.415871 26 6 0 5.143234 -0.716551 1.213980 27 6 0 3.977269 -0.024053 -0.781753 28 6 0 6.345934 -0.307042 0.661186 29 6 0 5.175253 0.386867 -1.344804 30 6 0 6.365634 0.248602 -0.623059 31 6 0 7.609861 0.672977 -1.200399 32 1 0 -1.538174 -2.008875 1.046694 33 1 0 -0.293296 1.071682 1.084123 34 1 0 -1.708870 0.423954 1.946036 35 1 0 -0.148197 -2.172069 -1.673115 36 1 0 -1.807156 -2.710113 -1.334748 37 1 0 -0.434985 -3.531416 -0.568727 38 1 0 -0.996055 1.174833 -1.371537 39 1 0 -2.754129 -0.000383 -2.537224 40 1 0 -5.985247 -1.232221 1.001568 41 1 0 -5.166318 -0.301503 -3.111714 42 1 0 -3.592523 2.113126 2.214420 43 1 0 3.089860 -1.315495 3.222835 44 1 0 -2.856066 4.391351 -1.191442 45 1 0 5.145771 -1.161745 2.202965 46 1 0 3.049067 0.078181 -1.331570 47 1 0 7.270709 -0.420690 1.215319 48 1 0 5.193831 0.815786 -2.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605631 4.266513 6.290415 0.000000 5 N 5.066113 3.480171 6.087675 2.960157 0.000000 6 N 2.560480 5.323553 8.701112 3.096109 4.795660 7 N 5.960109 4.620110 6.403908 2.831141 1.352985 8 N 7.148114 4.672419 5.975318 4.776772 2.188824 9 N 9.352004 12.795360 15.734841 9.471099 11.019151 10 C 3.850978 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124044 6.368027 2.390864 3.829409 12 C 3.657734 2.930787 6.372652 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855218 14 C 3.924681 4.151219 6.406012 2.812123 5.018029 15 C 1.746906 4.154135 7.832250 3.017842 4.304755 16 C 5.227050 1.353844 3.587265 3.733066 3.357148 17 C 6.243279 3.614462 3.609800 2.744716 3.627650 18 C 2.535912 6.239151 9.955439 4.363786 5.636113 19 C 6.532831 2.334024 2.342934 4.863088 4.387377 20 C 7.389343 4.108552 2.353286 4.132157 4.599861 21 C 5.930213 3.536674 5.813633 4.191266 1.341758 22 C 1.716892 5.996602 10.135642 5.113763 5.850005 23 C 7.487792 3.589080 1.339357 4.989001 4.894741 24 C 3.983820 7.610666 11.107175 5.144334 6.580199 25 C 7.092863 5.155323 6.302047 4.038607 2.088036 26 C 4.711249 8.713747 12.414753 6.525728 7.759195 27 C 4.967388 8.004189 11.026741 4.823872 6.579813 28 C 6.084897 9.978939 13.511340 7.437213 8.760298 29 C 6.286411 9.363297 12.242396 5.992578 7.731057 30 C 6.763060 10.272268 13.434855 7.210079 8.749264 31 C 8.194839 11.664054 14.694791 8.436875 9.985314 32 H 2.779296 2.382560 6.067143 3.302696 4.078060 33 H 3.339783 3.899618 7.421169 2.561742 2.075120 34 H 3.325792 2.308593 6.396129 3.350247 2.059509 35 H 4.385399 4.993800 6.960767 2.518774 5.193366 36 H 4.793108 3.972442 5.478822 3.098253 5.152579 37 H 3.834851 4.670280 7.097210 3.840664 5.928395 38 H 5.210819 4.581357 6.362342 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324037 3.867807 40 H 6.939638 2.571278 2.606877 5.834842 5.072022 41 H 8.342152 5.191410 2.595902 4.751921 5.411335 42 H 5.804323 3.104421 5.821623 4.844619 2.128883 43 H 2.454333 6.803624 11.093146 6.153127 6.663980 44 H 8.041785 6.158722 6.757031 4.640955 3.128744 45 H 4.446546 8.707414 12.660962 7.039568 8.054176 46 H 4.890842 7.367157 10.095593 3.866953 5.864783 47 H 6.788565 10.847588 14.509557 8.485258 9.696760 48 H 7.106884 9.825580 12.351824 6.130604 7.992910 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.966991 2.255920 0.000000 9 N 7.609353 10.661698 12.728410 0.000000 10 C 3.196924 2.982339 4.422292 10.314602 0.000000 11 C 2.488813 4.473504 5.861858 10.037637 1.558840 12 C 3.531715 2.428256 3.602864 10.315843 1.548867 13 C 4.647676 3.362945 4.198866 11.763884 1.535951 14 C 3.030254 5.405437 6.924501 10.114499 2.552523 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505691 4.193468 4.365726 12.868783 2.575219 17 C 5.470962 3.662067 4.526298 12.153624 2.547002 18 C 1.378657 6.015527 7.783860 6.865633 4.403986 19 C 6.838582 5.090709 4.838923 14.168406 3.864707 20 C 6.810385 4.650273 4.984096 13.510866 3.841248 21 C 6.032724 2.199831 1.321740 12.260712 3.532143 22 C 2.313047 6.492859 7.965917 7.770599 4.786521 23 C 7.377646 5.257624 5.110470 14.436944 4.329314 24 C 2.455896 6.719564 8.645104 5.390219 5.504283 25 C 6.432622 1.322165 1.354816 11.765975 4.084406 26 C 3.735006 7.950708 9.791245 4.831918 6.808004 27 C 2.834483 6.439207 8.540955 4.834573 5.528378 28 C 4.871456 8.791607 10.712832 3.509025 7.897643 29 C 4.217422 7.446949 9.579223 3.511681 6.820485 30 C 5.066254 8.568566 10.617651 2.595390 7.904914 31 C 6.467857 9.696385 11.761310 1.159592 9.225344 32 H 3.327042 4.964204 5.975481 10.936030 2.141887 33 H 2.939752 2.716230 4.201004 9.323329 2.162234 34 H 3.962219 3.304016 3.918040 10.953525 2.197181 35 H 2.797715 5.326784 7.104469 9.325301 2.824358 36 H 4.063491 5.509546 6.830691 11.073350 2.769543 37 H 3.273783 6.411326 7.882656 10.187639 3.500153 38 H 3.758186 2.000486 4.091751 9.617059 1.934365 39 H 5.238235 3.568286 4.855023 11.447917 2.707789 40 H 7.574956 5.907519 5.355645 15.011351 4.726909 41 H 7.550665 5.241579 5.596663 13.919696 4.710246 42 H 6.354492 3.227528 2.150735 12.856335 3.920785 43 H 3.355149 7.339165 8.710661 7.736962 5.802740 44 H 7.158006 2.101002 2.148895 11.966928 4.924223 45 H 4.091406 8.409907 10.102284 5.634197 7.118834 46 H 2.460313 5.628477 7.797403 5.654458 4.721700 47 H 5.835832 9.771884 11.632916 3.488634 8.887488 48 H 4.849657 7.531502 9.719600 3.493039 7.131848 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860587 4.490288 17 C 3.557348 3.645105 1.394742 3.617757 4.905880 18 C 3.671235 4.389528 5.883453 4.290835 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828530 20 C 4.735341 4.804605 2.437983 4.682944 6.160972 21 C 4.826779 2.529446 3.452198 6.031670 5.404311 22 C 3.915530 4.533654 6.174231 4.771493 2.436466 23 C 5.073160 5.078434 2.793470 5.202535 6.524791 24 C 4.936655 5.495310 7.011510 5.345925 3.583926 25 C 5.612037 3.472842 4.080541 6.529471 6.168724 26 C 6.158894 6.674303 8.317524 6.586554 4.723120 27 C 5.213675 5.677194 6.993848 5.423895 4.118816 28 C 7.350133 7.783912 9.412274 7.668364 5.971498 29 C 6.574613 6.944610 8.260491 6.691004 5.503747 30 C 7.530688 7.903256 9.389220 7.715759 6.299608 31 C 8.911127 9.225586 10.690008 9.029054 7.717008 32 H 1.093918 2.827721 2.628514 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175106 2.618510 34 H 2.742822 1.089183 2.866753 4.223811 3.053049 35 H 2.164460 4.178692 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705783 4.022899 1.092559 2.726892 38 H 3.222264 2.418972 2.721289 3.771366 3.750355 39 H 3.737021 3.885832 2.128281 3.605524 4.927421 40 H 5.167452 5.066105 3.424094 5.669145 6.472903 41 H 5.614119 5.714874 3.422368 5.378878 7.016228 42 H 4.981472 2.865658 3.744844 6.269352 5.554748 43 H 4.951057 5.404355 7.173268 5.815710 3.496371 44 H 6.468626 4.455867 4.879422 7.253575 7.021092 45 H 6.341200 6.895813 8.601045 6.865356 4.848989 46 H 4.563311 5.029600 6.129364 4.699315 3.712499 47 H 8.288473 8.711150 10.405279 8.628040 6.867636 48 H 7.039486 7.344160 8.494939 7.041088 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790903 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490693 4.159640 6.817205 4.214709 4.792384 22 C 6.646168 7.273232 1.367401 8.000515 8.541750 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890275 7.761987 1.475671 9.244404 9.134914 25 C 4.665172 4.190978 7.298571 5.279316 4.852644 26 C 9.114735 9.126647 2.510810 10.480569 10.494038 27 C 8.058025 7.516591 2.481969 9.365523 8.895325 28 C 10.301108 10.112684 3.780917 11.659909 11.493278 29 C 9.374972 8.680456 3.761655 10.664439 10.047835 30 C 10.420031 9.915772 4.270280 11.745828 11.293776 31 C 11.766765 11.134306 5.706052 13.077631 12.501990 32 H 2.754564 3.834600 4.311216 3.979140 4.803560 33 H 4.136552 4.474147 3.595211 5.461187 5.726725 34 H 2.925500 4.168561 4.665037 4.208028 5.167780 35 H 4.584851 3.832163 4.099937 5.608361 4.993947 36 H 3.407931 2.989427 5.353595 4.192829 3.844899 37 H 4.580514 4.618204 4.323664 5.546478 5.574686 38 H 4.000046 2.889828 4.899358 5.051129 4.203156 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387791 4.640423 7.064533 4.038771 5.153913 43 H 7.562231 8.310134 2.211255 8.906092 9.565533 44 H 5.550394 4.731366 8.028779 6.047018 5.284441 45 H 9.255538 9.529864 2.741096 10.621646 10.869813 46 H 7.277461 6.543037 2.667870 8.542939 7.913554 47 H 11.242529 11.148997 4.656681 12.608928 12.527315 48 H 9.698945 8.749927 4.629152 10.934653 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866302 0.000000 23 C 4.793873 8.835347 0.000000 24 C 7.815518 2.539695 9.776172 0.000000 25 C 2.088440 7.703352 5.338630 7.996093 0.000000 26 C 8.937123 3.036214 11.083956 1.399895 9.193770 27 C 7.882853 3.763270 9.709789 1.399801 7.701618 28 C 9.963261 4.416397 12.180086 2.421224 10.007238 29 C 9.026190 4.946946 10.938704 2.420743 8.650896 30 C 10.005054 5.212045 12.116559 2.794831 9.762545 31 C 11.234730 6.624041 13.387478 4.230629 10.839724 32 H 4.831035 4.224207 4.836034 5.693069 5.969555 33 H 3.243685 3.828589 6.113500 4.583702 3.882214 34 H 2.647355 4.487341 5.156665 5.919508 4.135011 35 H 6.336114 4.873693 5.751243 4.903360 6.507542 36 H 6.022399 5.793517 4.350085 6.404963 6.493080 37 H 6.910332 4.663011 5.961816 5.391766 7.550946 38 H 3.710510 5.645990 5.099920 5.567274 3.194697 39 H 4.616742 7.252119 3.371122 7.379529 4.215842 40 H 4.696493 8.505544 2.160668 9.964099 6.001015 41 H 5.604546 9.412638 2.142998 9.806283 5.337835 42 H 1.080399 6.909009 4.871799 8.183111 3.147900 43 H 7.603201 1.079780 9.804560 2.944165 8.505564 44 H 3.132249 8.544230 5.901786 8.590508 1.080246 45 H 9.154311 2.749591 11.339721 2.161278 9.635724 46 H 7.196504 4.020897 8.792427 2.144873 6.898354 47 H 10.862843 5.081891 13.177283 3.404603 10.968162 48 H 9.294898 5.885239 11.078794 3.404178 8.681338 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074900 7.518573 8.387756 33 H 5.724552 4.787468 6.794051 6.022764 6.923387 34 H 6.984840 6.322477 8.189326 7.630344 8.475176 35 H 6.201055 4.735817 7.148498 5.915662 7.027962 36 H 7.666695 6.401585 8.731058 7.638417 8.720951 37 H 6.497541 5.640476 7.608557 6.886945 7.780739 38 H 6.924817 5.149672 7.760974 6.221466 7.457384 39 H 8.772272 6.956576 9.650648 8.027884 9.321807 40 H 11.142447 10.192724 12.370523 11.518840 12.544980 41 H 11.187973 9.439856 12.114733 10.513986 11.810247 42 H 9.236958 8.417026 10.346143 9.618832 10.521056 43 H 2.934378 4.300237 4.263923 5.301908 5.288477 44 H 9.791094 8.146048 10.496853 8.975605 10.125472 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236377 3.322793 0.000000 34 H 9.838741 2.599348 1.779409 0.000000 35 H 8.276788 3.058763 4.259734 4.719459 0.000000 36 H 10.007176 2.497068 4.737582 4.538235 1.776550 37 H 9.099203 2.478859 4.892904 4.857136 1.774753 38 H 8.622235 4.034567 2.556321 3.475373 3.465770 39 H 10.471524 4.284513 4.507680 4.623013 3.500541 40 H 13.903432 4.514609 6.141098 4.682129 6.489099 41 H 12.955057 5.776756 6.575487 6.169366 5.545280 42 H 11.799510 4.751298 3.639653 2.544304 6.733439 43 H 6.629437 5.160917 4.660306 5.261531 5.932036 44 H 11.106846 6.907169 4.771392 5.186528 7.116392 45 H 4.584848 6.835913 5.985270 7.040352 6.638587 46 H 4.601286 5.572676 4.241935 5.787938 3.924637 47 H 2.673354 8.952496 7.710938 9.048768 8.151720 48 H 2.675252 8.048002 6.473077 8.134709 6.157083 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807087 0.000000 39 H 3.112128 4.660644 2.414701 0.000000 40 H 5.009889 6.209471 6.026407 4.947787 0.000000 41 H 4.499220 6.267746 4.753828 2.497873 4.296042 42 H 6.248821 7.041080 4.525608 5.267631 4.288063 43 H 6.833541 5.631232 6.633603 8.310235 9.343368 44 H 7.179940 8.307806 3.719955 4.594437 6.798943 45 H 7.953367 6.666517 7.480554 9.285826 11.195887 46 H 5.599776 5.074421 4.191330 5.927635 9.422288 47 H 9.703192 8.499245 8.807775 10.712404 13.282494 48 H 7.902969 7.329408 6.275516 7.992182 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055986 0.000000 43 H 10.455581 7.578033 0.000000 44 H 5.572036 4.163240 9.349223 0.000000 45 H 11.632928 9.331811 2.300118 10.314469 0.000000 46 H 8.414608 7.799087 4.763045 7.313936 4.292612 47 H 13.168791 11.199475 4.723377 11.467336 2.457635 48 H 10.448737 9.981411 6.318032 8.882870 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832950 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520090744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098349091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3591 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000119 -0.000001716 -0.000001099 2 9 0.000000065 -0.000001187 -0.000000413 3 9 -0.000000035 0.000000887 -0.000000266 4 8 -0.000000022 0.000000802 0.000000255 5 7 0.000000199 -0.000000419 0.000001598 6 7 0.000000054 -0.000000234 -0.000000724 7 7 -0.000000047 0.000000349 0.000001958 8 7 0.000000012 -0.000000455 0.000002512 9 7 -0.000000118 0.000001081 0.000000432 10 6 -0.000000018 0.000000095 -0.000000003 11 6 0.000000003 -0.000000202 -0.000000985 12 6 0.000000010 -0.000000739 0.000000609 13 6 0.000000033 0.000000311 -0.000000122 14 6 -0.000000020 0.000000594 -0.000001603 15 6 0.000000065 -0.000000599 -0.000000878 16 6 -0.000000037 -0.000000374 -0.000000225 17 6 -0.000000060 0.000001167 0.000000014 18 6 -0.000000026 -0.000000735 -0.000000710 19 6 -0.000000000 -0.000000167 -0.000000387 20 6 -0.000000140 0.000001347 -0.000000008 21 6 -0.000000029 -0.000000908 0.000001827 22 6 0.000000112 -0.000001588 -0.000000883 23 6 -0.000000023 0.000000707 -0.000000228 24 6 0.000000048 -0.000000329 -0.000000470 25 6 -0.000000088 0.000000187 0.000002614 26 6 0.000000043 -0.000000823 -0.000000640 27 6 -0.000000064 0.000000517 -0.000000076 28 6 0.000000001 -0.000000482 -0.000000351 29 6 -0.000000112 0.000000904 0.000000091 30 6 -0.000000052 0.000000400 0.000000013 31 6 0.000000120 0.000000869 0.000000107 32 1 0.000000050 -0.000000744 -0.000001210 33 1 0.000000067 -0.000000743 0.000000759 34 1 0.000000104 -0.000001303 0.000000430 35 1 -0.000000053 0.000001106 -0.000001375 36 1 -0.000000049 0.000000863 -0.000001666 37 1 -0.000000006 0.000000361 -0.000002275 38 1 -0.000000099 0.000000887 0.000000900 39 1 -0.000000096 0.000001664 0.000000164 40 1 0.000000050 -0.000000688 -0.000000519 41 1 -0.000000115 0.000002039 0.000000077 42 1 0.000000096 -0.000001486 0.000001649 43 1 0.000000120 -0.000002141 -0.000000946 44 1 -0.000000070 0.000000756 0.000003114 45 1 0.000000094 -0.000001486 -0.000000921 46 1 -0.000000065 0.000000892 -0.000000006 47 1 0.000000068 -0.000000819 -0.000000518 48 1 -0.000000089 0.000001580 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000042 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 171 DE= -6.59D-11 DEPred=-4.31D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.94546790D-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= 3.14411406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82996 -0.00000 0.00000 -0.00001 -0.00001 -2.82996 D6 -0.74461 0.00000 0.00000 -0.00001 -0.00001 -0.74462 D7 1.37091 -0.00000 0.00000 -0.00001 -0.00001 1.37090 D8 3.03572 -0.00000 0.00000 -0.00001 -0.00001 3.03571 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 0.00000 0.00000 0.00000 0.00000 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0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000014 0.000004 NO Predicted change in Energy=-7.382350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717600 2.594859 2 9 0 -3.548879 -0.960013 1.777155 3 9 0 -6.994223 -0.946781 -1.385108 4 8 0 -0.814736 0.224318 -1.276524 5 7 0 -2.100891 2.015152 0.698639 6 7 0 1.550643 -1.061466 0.252427 7 7 0 -1.835338 2.723419 -0.423149 8 7 0 -3.641101 3.568944 0.632067 9 7 0 8.615213 1.016030 -1.665414 10 6 0 -1.510278 -0.227868 -0.142820 11 6 0 -0.881167 -1.590432 0.278629 12 6 0 -1.349917 0.812082 0.993745 13 6 0 -2.997595 -0.431979 -0.467435 14 6 0 -0.814175 -2.562924 -0.903295 15 6 0 0.483995 -1.421570 0.894134 16 6 0 -3.942757 -0.784129 0.493872 17 6 0 -3.470357 -0.264307 -1.768851 18 6 0 2.651108 -0.991327 1.079924 19 6 0 -5.287147 -0.962642 0.219566 20 6 0 -4.810688 -0.434030 -2.097297 21 6 0 -3.184540 2.525725 1.303068 22 6 0 2.406351 -1.310044 2.386942 23 6 0 -5.698081 -0.780118 -1.091653 24 6 0 3.944753 -0.575512 0.504437 25 6 0 -2.785586 3.642711 -0.415874 26 6 0 5.143235 -0.716563 1.213981 27 6 0 3.977274 -0.024044 -0.781747 28 6 0 6.345938 -0.307056 0.661190 29 6 0 5.175261 0.386874 -1.344795 30 6 0 6.365641 0.248597 -0.623050 31 6 0 7.609871 0.672971 -1.200386 32 1 0 -1.538173 -2.008873 1.046684 33 1 0 -0.293288 1.071692 1.084100 34 1 0 -1.708849 0.423960 1.946031 35 1 0 -0.148191 -2.172062 -1.673123 36 1 0 -1.807151 -2.710107 -1.334760 37 1 0 -0.434982 -3.531412 -0.568737 38 1 0 -0.996067 1.174832 -1.371553 39 1 0 -2.754136 -0.000398 -2.537229 40 1 0 -5.985244 -1.232201 1.001585 41 1 0 -5.166328 -0.301520 -3.111708 42 1 0 -3.592508 2.113121 2.214431 43 1 0 3.089855 -1.315490 3.222835 44 1 0 -2.856109 4.391338 -1.191448 45 1 0 5.145770 -1.161766 2.202962 46 1 0 3.049074 0.078199 -1.331564 47 1 0 7.270712 -0.420713 1.215322 48 1 0 5.193842 0.815801 -2.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742493 4.676589 0.000000 4 O 4.605635 4.266513 6.290415 0.000000 5 N 5.066109 3.480154 6.087672 2.960161 0.000000 6 N 2.560480 5.323552 8.701115 3.096118 4.795662 7 N 5.960115 4.620089 6.403891 2.831145 1.352985 8 N 7.148106 4.672385 5.975299 4.776775 2.188824 9 N 9.352004 12.795357 15.734856 9.471114 11.019160 10 C 3.850976 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124051 6.368026 2.390864 3.829409 12 C 3.657730 2.930782 6.372655 2.405411 1.448595 13 C 5.008642 2.370848 4.132818 2.418723 2.855216 14 C 3.924682 4.151235 6.406017 2.812120 5.018029 15 C 1.746906 4.154134 7.832248 3.017847 4.304754 16 C 5.227041 1.353843 3.587264 3.733065 3.357138 17 C 6.243274 3.614462 3.609800 2.744716 3.627655 18 C 2.535911 6.239146 9.955439 4.363795 5.636114 19 C 6.532822 2.334024 2.342933 4.863088 4.387368 20 C 7.389336 4.108552 2.353286 4.132157 4.599865 21 C 5.930201 3.536646 5.813628 4.191270 1.341758 22 C 1.716892 5.996592 10.135635 5.113771 5.850002 23 C 7.487783 3.589080 1.339357 4.989001 4.894738 24 C 3.983820 7.610662 11.107179 5.144345 6.580203 25 C 7.092864 5.155294 6.302022 4.038611 2.088036 26 C 4.711248 8.713741 12.414755 6.525741 7.759202 27 C 4.967388 8.004186 11.026751 4.823884 6.579814 28 C 6.084896 9.978934 13.511346 7.437227 8.760306 29 C 6.286411 9.363295 12.242410 5.992591 7.731060 30 C 6.763059 10.272265 13.434866 7.210092 8.749271 31 C 8.194839 11.664051 14.694805 8.436889 9.985322 32 H 2.779295 2.382570 6.067136 3.302695 4.078059 33 H 3.339792 3.899618 7.421169 2.561737 2.075121 34 H 3.325776 2.308594 6.396138 3.350247 2.059509 35 H 4.385399 4.993813 6.960777 2.518772 5.193367 36 H 4.793109 3.972463 5.478829 3.098246 5.152579 37 H 3.834853 4.670296 7.097212 3.840661 5.928395 38 H 5.210828 4.581351 6.362334 0.972311 2.492483 39 H 6.448014 4.490700 4.494592 2.324037 3.867818 40 H 6.939627 2.571278 2.606877 5.834842 5.072010 41 H 8.342145 5.191410 2.595903 4.751921 5.411342 42 H 5.804302 3.104394 5.821628 4.844622 2.128884 43 H 2.454333 6.803612 11.093138 6.153135 6.663976 44 H 8.041790 6.158692 6.756997 4.640958 3.128744 45 H 4.446545 8.707406 12.660959 7.039579 8.054184 46 H 4.890842 7.367156 10.095605 3.866963 5.864780 47 H 6.788564 10.847582 14.509561 8.485272 9.696770 48 H 7.106884 9.825580 12.351841 6.130616 7.992912 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609354 10.661727 12.728434 0.000000 10 C 3.196927 2.982338 4.422289 10.314609 0.000000 11 C 2.488813 4.473505 5.861853 10.037639 1.558840 12 C 3.531711 2.428256 3.602863 10.315840 1.548867 13 C 4.647678 3.362935 4.198856 11.763894 1.535951 14 C 3.030253 5.405436 6.924497 10.114500 2.552523 15 C 1.295840 4.929043 6.479994 8.866222 2.545058 16 C 5.505692 4.193450 4.365700 12.868788 2.575219 17 C 5.470966 3.662063 4.526298 12.153641 2.547002 18 C 1.378657 6.015543 7.783864 6.865633 4.403987 19 C 6.838583 5.090689 4.838894 14.168413 3.864707 20 C 6.810389 4.650264 4.984091 13.510885 3.841248 21 C 6.032723 2.199831 1.321740 12.260720 3.532141 22 C 2.313047 6.492870 7.965914 7.770598 4.786521 23 C 7.377649 5.257609 5.110452 14.436958 4.329314 24 C 2.455896 6.719585 8.645114 5.390219 5.504286 25 C 6.432634 1.322165 1.354816 11.766011 4.084403 26 C 3.735006 7.950733 9.791260 4.831918 6.808008 27 C 2.834484 6.439224 8.540965 4.834573 5.528382 28 C 4.871455 8.791635 10.712851 3.509025 7.897647 29 C 4.217424 7.446971 9.579237 3.511682 6.820490 30 C 5.066255 8.568592 10.617670 2.595391 7.904919 31 C 6.467858 9.696413 11.761332 1.159592 9.225350 32 H 3.327041 4.964202 5.975472 10.936031 2.141887 33 H 2.939749 2.716233 4.201007 9.323321 2.162233 34 H 3.962205 3.304016 3.918039 10.953509 2.197182 35 H 2.797714 5.326785 7.104469 9.325302 2.824359 36 H 4.063491 5.509540 6.830685 11.073351 2.769542 37 H 3.273782 6.411326 7.882651 10.187638 3.500153 38 H 3.758200 2.000492 4.091756 9.617083 1.934364 39 H 5.238240 3.568291 4.855033 11.447939 2.707788 40 H 7.574957 5.907496 5.355609 15.011355 4.726909 41 H 7.550669 5.241574 5.596665 13.919719 4.710246 42 H 6.354484 3.227528 2.150735 12.856332 3.920784 43 H 3.355149 7.339176 8.710657 7.736960 5.802739 44 H 7.158023 2.101002 2.148895 11.966979 4.924219 45 H 4.091404 8.409934 10.102298 5.634197 7.118836 46 H 2.460316 5.628489 7.797409 5.654458 4.721703 47 H 5.835831 9.771914 11.632937 3.488633 8.887493 48 H 4.849660 7.531520 9.719614 3.493040 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529342 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173292 3.085543 1.393359 3.860598 4.490286 17 C 3.557343 3.645109 1.394742 3.617753 4.905879 18 C 3.671235 4.389523 5.883453 4.290834 2.217207 19 C 4.450873 4.387571 2.448597 4.881517 5.828528 20 C 4.735338 4.804609 2.437983 4.682942 6.160970 21 C 4.826775 2.529446 3.452194 6.031668 5.404305 22 C 3.915530 4.533648 6.174228 4.771494 2.436466 23 C 5.073159 5.078436 2.793470 5.202539 6.524789 24 C 4.936655 5.495305 7.011514 5.345925 3.583926 25 C 5.612034 3.472841 4.080527 6.529467 6.168729 26 C 6.158893 6.674301 8.317527 6.586550 4.723119 27 C 5.213677 5.677187 6.993855 5.423898 4.118817 28 C 7.350133 7.783909 9.412279 7.668362 5.971497 29 C 6.574616 6.944603 8.260499 6.691007 5.503749 30 C 7.530690 7.903251 9.389227 7.715760 6.299608 31 C 8.911129 9.225583 10.690017 9.029055 7.717009 32 H 1.093918 2.827726 2.628510 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175105 2.618513 34 H 2.742820 1.089183 2.866759 4.223811 3.053037 35 H 2.164459 4.178690 3.549743 1.090386 2.748401 36 H 2.171207 4.246977 2.712798 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726893 38 H 3.222265 2.418973 2.721284 3.771362 3.750363 39 H 3.737014 3.885837 2.128281 3.605513 4.927420 40 H 5.167455 5.066104 3.424094 5.669158 6.472902 41 H 5.614114 5.714879 3.422368 5.378872 7.016226 42 H 4.981466 2.865657 3.744845 6.269350 5.554737 43 H 4.951057 5.404349 7.173264 5.815711 3.496371 44 H 6.468624 4.455867 4.879405 7.253570 7.021099 45 H 6.341197 6.895812 8.601046 6.865349 4.848987 46 H 4.563315 5.029589 6.129372 4.699322 3.712501 47 H 8.288472 8.711150 10.405283 8.628036 6.867635 48 H 7.039490 7.344152 8.494949 7.041093 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490676 4.159646 6.817201 4.214693 4.792389 22 C 6.646162 7.273231 1.367401 8.000508 8.541747 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890275 7.761994 1.475671 9.244404 9.134921 25 C 4.665146 4.190972 7.298585 5.279287 4.852632 26 C 9.114734 9.126654 2.510810 10.480568 10.494044 27 C 8.058029 7.516603 2.481969 9.365528 8.895338 28 C 10.301108 10.112694 3.780917 11.659910 11.493288 29 C 9.374977 8.680471 3.761655 10.664446 10.047851 30 C 10.420034 9.915785 4.270280 11.745832 11.293791 31 C 11.766769 11.134321 5.706053 13.077637 12.502007 32 H 2.754565 3.834591 4.311215 3.979138 4.803551 33 H 4.136552 4.474148 3.595209 5.461187 5.726726 34 H 2.925506 4.168569 4.665019 4.208035 5.167789 35 H 4.584862 3.832165 4.099936 5.608373 4.993952 36 H 3.407946 2.989419 5.353595 4.192844 3.844895 37 H 4.580523 4.618198 4.323663 5.546486 5.574681 38 H 4.000040 2.889823 4.899374 5.051121 4.203150 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640065 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387780 4.640434 7.064520 4.038764 5.153925 43 H 7.562223 8.310133 2.211255 8.906082 9.565529 44 H 5.550365 4.731355 8.028800 6.046983 5.284422 45 H 9.255534 9.529868 2.741095 10.621641 10.869815 46 H 7.277466 6.543051 2.667871 8.542946 7.913569 47 H 11.242528 11.149006 4.656681 12.608927 12.527324 48 H 9.698952 8.749944 4.629152 10.934663 10.085224 21 22 23 24 25 21 C 0.000000 22 C 6.866293 0.000000 23 C 4.793868 8.835342 0.000000 24 C 7.815517 2.539695 9.776176 0.000000 25 C 2.088440 7.703361 5.338607 7.996114 0.000000 26 C 8.937126 3.036214 11.083958 1.399895 9.193797 27 C 7.882853 3.763269 9.709799 1.399801 7.701638 28 C 9.963266 4.416396 12.180092 2.421224 10.007270 29 C 9.026192 4.946945 10.938716 2.420743 8.650921 30 C 10.005059 5.212044 12.116569 2.794831 9.762575 31 C 11.234737 6.624040 13.387490 4.230629 10.839758 32 H 4.831029 4.224206 4.836027 5.693069 5.969549 33 H 3.243686 3.828592 6.113501 4.583698 3.882217 34 H 2.647354 4.487320 5.156675 5.919490 4.135011 35 H 6.336114 4.873694 5.751252 4.903359 6.507543 36 H 6.022398 5.793517 4.350091 6.404962 6.493071 37 H 6.910328 4.663013 5.961818 5.391765 7.550943 38 H 3.710516 5.646003 5.099913 5.567293 3.194703 39 H 4.616755 7.252121 3.371122 7.379540 4.215848 40 H 4.696471 8.505536 2.160668 9.964098 6.000981 41 H 5.604556 9.412637 2.142998 9.806292 5.337828 42 H 1.080399 6.908989 4.871803 8.183101 3.147900 43 H 7.603189 1.079780 9.804553 2.944165 8.505572 44 H 3.132249 8.544244 5.901756 8.590538 1.080246 45 H 9.154314 2.749591 11.339720 2.161278 9.635751 46 H 7.196500 4.020896 8.792439 2.144873 6.898368 47 H 10.862850 5.081891 13.177287 3.404603 10.968197 48 H 9.294900 5.885238 11.078810 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807295 6.140266 8.074898 7.518575 8.387756 33 H 5.724553 4.787455 6.794050 6.022751 6.923379 34 H 6.984823 6.322459 8.189310 7.630327 8.475159 35 H 6.201051 4.735821 7.148495 5.915665 7.027962 36 H 7.666692 6.401589 8.731055 7.638421 8.720951 37 H 6.497535 5.640479 7.608552 6.886948 7.780738 38 H 6.924839 5.149689 7.760997 6.221485 7.457407 39 H 8.772283 6.956591 9.650662 8.027902 9.321825 40 H 11.142443 10.192727 12.370522 11.518844 12.544982 41 H 11.187982 9.439871 12.114745 10.514006 11.810264 42 H 9.236949 8.417016 10.346135 9.618825 10.521049 43 H 2.934378 4.300235 4.263922 5.301905 5.288475 44 H 9.791131 8.146077 10.496896 8.975641 10.125514 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236369 3.322803 0.000000 34 H 9.838725 2.599352 1.779409 0.000000 35 H 8.276788 3.058763 4.259727 4.719456 0.000000 36 H 10.007176 2.497069 4.737580 4.538240 1.776550 37 H 9.099202 2.478858 4.892904 4.857135 1.774753 38 H 8.622258 4.034567 2.556320 3.475375 3.465767 39 H 10.471544 4.284503 4.507679 4.623020 3.500536 40 H 13.903435 4.514609 6.141099 4.682136 6.489113 41 H 12.955078 5.776745 6.575487 6.169376 5.545282 42 H 11.799505 4.751291 3.639653 2.544302 6.733439 43 H 6.629435 5.160916 4.660309 5.261509 5.932037 44 H 11.106893 6.907162 4.771396 5.186527 7.116393 45 H 4.584848 6.835909 5.985276 7.040337 6.638581 46 H 4.601287 5.572680 4.241915 5.787919 3.924645 47 H 2.673354 8.952493 7.710939 9.048753 8.151715 48 H 2.675252 8.048005 6.473060 8.134692 6.157090 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807084 0.000000 39 H 3.112110 4.660632 2.414699 0.000000 40 H 5.009907 6.209484 6.026399 4.947787 0.000000 41 H 4.499211 6.267737 4.753823 2.497873 4.296041 42 H 6.248823 7.041076 4.525614 5.267647 4.288049 43 H 6.833542 5.631235 6.633616 8.310237 9.343357 44 H 7.179928 8.307802 3.719960 4.594439 6.798902 45 H 7.953361 6.666508 7.480575 9.285833 11.195880 46 H 5.599783 5.074429 4.191344 5.927651 9.422294 47 H 9.703187 8.499237 8.807799 10.712417 13.282491 48 H 7.902975 7.329414 6.275534 7.992204 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.056003 0.000000 43 H 10.455579 7.578009 0.000000 44 H 5.572022 4.163240 9.349238 0.000000 45 H 11.632931 9.331801 2.300121 10.314506 0.000000 46 H 8.414625 7.799077 4.763043 7.313958 4.292612 47 H 13.168802 11.199468 4.723377 11.467383 2.457635 48 H 10.448761 9.981405 6.318029 8.882905 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523236834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101494765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000115 -0.000001716 -0.000001043 2 9 0.000000135 -0.000001284 -0.000000398 3 9 -0.000000097 0.000000895 -0.000000314 4 8 -0.000000072 0.000000934 0.000000254 5 7 -0.000000149 -0.000000529 0.000001410 6 7 -0.000000092 -0.000000166 -0.000000699 7 7 0.000000179 0.000000339 0.000002087 8 7 0.000000026 -0.000000396 0.000002710 9 7 -0.000000043 0.000001168 0.000000334 10 6 -0.000000064 0.000000120 -0.000000033 11 6 0.000000068 -0.000000260 -0.000000894 12 6 0.000000014 -0.000000727 0.000000577 13 6 -0.000000042 0.000000275 0.000000009 14 6 -0.000000050 0.000000619 -0.000001592 15 6 0.000000044 -0.000000597 -0.000001007 16 6 0.000000140 -0.000000287 -0.000000446 17 6 -0.000000118 0.000001186 0.000000012 18 6 0.000000132 -0.000000620 -0.000000645 19 6 -0.000000075 -0.000000245 -0.000000401 20 6 -0.000000013 0.000001433 -0.000000044 21 6 -0.000000031 -0.000000988 0.000001800 22 6 0.000000082 -0.000001714 -0.000000963 23 6 0.000000002 0.000000672 -0.000000138 24 6 -0.000000027 -0.000000323 -0.000000490 25 6 0.000000028 0.000000188 0.000002517 26 6 0.000000078 -0.000000796 -0.000000608 27 6 0.000000025 0.000000494 -0.000000130 28 6 0.000000054 -0.000000321 -0.000000549 29 6 0.000000084 0.000000853 0.000000146 30 6 0.000000024 0.000000440 -0.000000027 31 6 -0.000000283 0.000000669 0.000000334 32 1 0.000000019 -0.000000720 -0.000001178 33 1 0.000000035 -0.000000749 0.000000795 34 1 0.000000062 -0.000001329 0.000000442 35 1 -0.000000070 0.000001074 -0.000001378 36 1 -0.000000032 0.000000864 -0.000001657 37 1 -0.000000009 0.000000356 -0.000002268 38 1 -0.000000011 0.000000879 0.000000901 39 1 -0.000000117 0.000001713 0.000000205 40 1 0.000000061 -0.000000729 -0.000000498 41 1 -0.000000132 0.000002075 0.000000092 42 1 0.000000072 -0.000001513 0.000001556 43 1 0.000000155 -0.000002181 -0.000000925 44 1 -0.000000036 0.000000817 0.000003124 45 1 0.000000089 -0.000001440 -0.000000887 46 1 -0.000000057 0.000000839 -0.000000026 47 1 0.000000009 -0.000000772 -0.000000490 48 1 -0.000000110 0.000001501 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000000865 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 0.000000103 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= 3.59D-11 DEPred=-7.38D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.41380002D-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= 3.14411411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.165504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751554 -1.717594 2.594881 2 9 0 -3.548896 -0.960102 1.777137 3 9 0 -6.994209 -0.946776 -1.385161 4 8 0 -0.814724 0.224321 -1.276481 5 7 0 -2.100895 2.015148 0.698658 6 7 0 1.550638 -1.061469 0.252441 7 7 0 -1.835266 2.723436 -0.423098 8 7 0 -3.641086 3.568957 0.632023 9 7 0 8.615184 1.016032 -1.665475 10 6 0 -1.510281 -0.227874 -0.142792 11 6 0 -0.881170 -1.590439 0.278658 12 6 0 -1.349947 0.812067 0.993784 13 6 0 -2.997593 -0.431985 -0.467429 14 6 0 -0.814180 -2.562931 -0.903266 15 6 0 0.483995 -1.421572 0.894155 16 6 0 -3.942762 -0.784175 0.493855 17 6 0 -3.470345 -0.264265 -1.768844 18 6 0 2.651108 -0.991323 1.079931 19 6 0 -5.287150 -0.962688 0.219530 20 6 0 -4.810671 -0.433983 -2.097308 21 6 0 -3.184578 2.525717 1.303030 22 6 0 2.406361 -1.310042 2.386951 23 6 0 -5.698072 -0.780116 -1.091685 24 6 0 3.944749 -0.575508 0.504432 25 6 0 -2.785506 3.642736 -0.415863 26 6 0 5.143233 -0.716518 1.213980 27 6 0 3.977262 -0.024081 -0.781770 28 6 0 6.345929 -0.307012 0.661176 29 6 0 5.175242 0.386835 -1.344832 30 6 0 6.365625 0.248599 -0.623083 31 6 0 7.609848 0.672970 -1.200434 32 1 0 -1.538171 -2.008881 1.046715 33 1 0 -0.293319 1.071666 1.084179 34 1 0 -1.708918 0.423941 1.946054 35 1 0 -0.148204 -2.172067 -1.673099 36 1 0 -1.807159 -2.710120 -1.334724 37 1 0 -0.434980 -3.531417 -0.568710 38 1 0 -0.996024 1.174843 -1.371490 39 1 0 -2.754118 -0.000323 -2.537204 40 1 0 -5.985251 -1.232282 1.001533 41 1 0 -5.166302 -0.301436 -3.111717 42 1 0 -3.592605 2.113098 2.214359 43 1 0 3.089871 -1.315489 3.222839 44 1 0 -2.855973 4.391382 -1.191424 45 1 0 5.145775 -1.161685 2.202978 46 1 0 3.049060 0.078130 -1.331590 47 1 0 7.270705 -0.420636 1.215313 48 1 0 5.193817 0.815728 -2.340339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442563 0.000000 3 F 8.742524 4.676589 0.000000 4 O 4.605616 4.266514 6.290415 0.000000 5 N 5.066111 3.480220 6.087677 2.960147 0.000000 6 N 2.560481 5.323554 8.701110 3.096093 4.795662 7 N 5.960082 4.620175 6.403961 2.831138 1.352985 8 N 7.148126 4.672489 5.975308 4.776746 2.188824 9 N 9.352006 12.795372 15.734814 9.471076 11.019152 10 C 3.850975 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124025 6.368033 2.390864 3.829411 12 C 3.657731 2.930802 6.372645 2.405413 1.448595 13 C 5.008655 2.370848 4.132818 2.418723 2.855220 14 C 3.924684 4.151180 6.406008 2.812129 5.018028 15 C 1.746907 4.154134 7.832257 3.017829 4.304755 16 C 5.227062 1.353844 3.587265 3.733066 3.357175 17 C 6.243291 3.614463 3.609800 2.744715 3.627627 18 C 2.535912 6.239161 9.955442 4.363767 5.636114 19 C 6.532849 2.334025 2.342934 4.863089 4.387400 20 C 7.389359 4.108552 2.353286 4.132156 4.599842 21 C 5.930236 3.536728 5.813593 4.191242 1.341758 22 C 1.716892 5.996617 10.135655 5.113745 5.850007 23 C 7.487810 3.589079 1.339357 4.989001 4.894743 24 C 3.983821 7.610677 11.107169 5.144313 6.580200 25 C 7.092849 5.155399 6.302091 4.038590 2.088036 26 C 4.711251 8.713759 12.414752 6.525705 7.759185 27 C 4.967388 8.004199 11.026724 4.823854 6.579827 28 C 6.084899 9.978952 13.511332 7.437189 8.760290 29 C 6.286412 9.363308 12.242373 5.992560 7.731069 30 C 6.763061 10.272280 13.434837 7.210057 8.749266 31 C 8.194841 11.664066 14.694768 8.436853 9.985316 32 H 2.779299 2.382534 6.067161 3.302697 4.078064 33 H 3.339753 3.899623 7.421165 2.561752 2.075119 34 H 3.325818 2.308599 6.396106 3.350249 2.059510 35 H 4.385403 4.993766 6.960750 2.518776 5.193362 36 H 4.793110 3.972391 5.478815 3.098268 5.152579 37 H 3.834856 4.670239 7.097214 3.840666 5.928395 38 H 5.210789 4.581376 6.362364 0.972311 2.492462 39 H 6.448027 4.490700 4.494591 2.324035 3.867768 40 H 6.939655 2.571277 2.606879 5.834843 5.072055 41 H 8.342169 5.191410 2.595902 4.751920 5.411306 42 H 5.804370 3.104454 5.821536 4.844592 2.128883 43 H 2.454332 6.803645 11.093164 6.153109 6.663984 44 H 8.041762 6.158805 6.757105 4.640940 3.128745 45 H 4.446549 8.707427 12.660969 7.039545 8.054159 46 H 4.890842 7.367166 10.095571 3.866941 5.864809 47 H 6.788567 10.847601 14.509551 8.485232 9.696745 48 H 7.106885 9.825590 12.351792 6.130588 7.992930 6 7 8 9 10 6 N 0.000000 7 N 5.123105 0.000000 8 N 6.966988 2.255920 0.000000 9 N 7.609351 10.661643 12.728397 0.000000 10 C 3.196923 2.982351 4.422284 10.314597 0.000000 11 C 2.488812 4.473509 5.861857 10.037633 1.558841 12 C 3.531730 2.428255 3.602864 10.315866 1.548866 13 C 4.647673 3.362983 4.198859 11.763871 1.535951 14 C 3.030250 5.405447 6.924490 10.114487 2.552522 15 C 1.295839 4.929018 6.479999 8.866220 2.545056 16 C 5.505690 4.193528 4.365759 12.868779 2.575219 17 C 5.470959 3.662085 4.526246 12.153594 2.547002 18 C 1.378657 6.015488 7.783861 6.865634 4.403983 19 C 6.838580 5.090774 4.838954 14.168396 3.864707 20 C 6.810382 4.650302 4.984045 13.510833 3.841248 21 C 6.032737 2.199830 1.321740 12.260733 3.532129 22 C 2.313047 6.492821 7.965928 7.770603 4.786520 23 C 7.377644 5.257676 5.110459 14.436920 4.329314 24 C 2.455895 6.719518 8.645100 5.390219 5.504280 25 C 6.432598 1.322165 1.354817 11.765919 4.084408 26 C 3.735008 7.950645 9.791233 4.831919 6.807999 27 C 2.834478 6.439176 8.540958 4.834572 5.528377 28 C 4.871457 8.791543 10.712818 3.509026 7.897637 29 C 4.217419 7.446914 9.579223 3.511680 6.820483 30 C 5.066252 8.568514 10.617643 2.595391 7.904910 31 C 6.467855 9.696332 11.761300 1.159592 9.225340 32 H 3.327041 4.964216 5.975491 10.936027 2.141889 33 H 2.939767 2.716216 4.201006 9.323364 2.162235 34 H 3.962256 3.304016 3.918045 10.953574 2.197179 35 H 2.797713 5.326785 7.104447 9.325288 2.824355 36 H 4.063489 5.509571 6.830679 11.073339 2.769545 37 H 3.273776 6.411333 7.882651 10.187622 3.500153 38 H 3.758155 2.000478 4.091723 9.617015 1.934367 39 H 5.238232 3.568276 4.854943 11.447878 2.707789 40 H 7.574955 5.907592 5.355701 15.011347 4.726909 41 H 7.550662 5.241595 5.596589 13.919652 4.710246 42 H 6.354522 3.227528 2.150735 12.856391 3.920763 43 H 3.355150 7.339124 8.710678 7.736969 5.802738 44 H 7.157971 2.101002 2.148895 11.966836 4.924230 45 H 4.091411 8.409838 10.102267 5.634197 7.118828 46 H 2.460306 5.628467 7.797416 5.654456 4.721702 47 H 5.835834 9.771811 11.632896 3.488636 8.887481 48 H 4.849652 7.531479 9.719605 3.493038 7.131848 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525452 2.529336 0.000000 14 C 1.532049 3.908510 3.081911 0.000000 15 C 1.506993 2.891783 3.867124 2.493729 0.000000 16 C 3.173282 3.085548 1.393359 3.860563 4.490289 17 C 3.557363 3.645091 1.394742 3.617776 4.905887 18 C 3.671235 4.389542 5.883452 4.290833 2.217207 19 C 4.450868 4.387572 2.448597 4.881486 5.828534 20 C 4.735355 4.804591 2.437983 4.682958 6.160979 21 C 4.826777 2.529447 3.452172 6.031656 5.404322 22 C 3.915530 4.533664 6.174235 4.771493 2.436466 23 C 5.073165 5.078426 2.793470 5.202531 6.524797 24 C 4.936653 5.495328 7.011506 5.345921 3.583926 25 C 5.612039 3.472841 4.080563 6.529471 6.168711 26 C 6.158895 6.674312 8.317520 6.586558 4.723123 27 C 5.213669 5.677226 6.993840 5.423877 4.118813 28 C 7.350134 7.783925 9.412267 7.668365 5.971499 29 C 6.574607 6.944641 8.260481 6.690985 5.503744 30 C 7.530686 7.903278 9.389210 7.715750 6.299607 31 C 8.911124 9.225610 10.689997 9.029044 7.717007 32 H 1.093918 2.827715 2.628525 2.152571 2.111247 33 H 2.842752 1.091800 3.461438 4.175109 2.618504 34 H 2.742828 1.089183 2.866739 4.223812 3.053077 35 H 2.164460 4.178697 3.549724 1.090386 2.748402 36 H 2.171207 4.246973 2.712790 1.092624 3.446395 37 H 2.164373 4.705784 4.022899 1.092559 2.726891 38 H 3.222261 2.418965 2.721305 3.771374 3.750330 39 H 3.737042 3.885814 2.128282 3.605562 4.927428 40 H 5.167443 5.066109 3.424094 5.669114 6.472905 41 H 5.614137 5.714857 3.422368 5.378902 7.016237 42 H 4.981467 2.865660 3.744793 6.269329 5.554773 43 H 4.951056 5.404365 7.173274 5.815709 3.496371 44 H 6.468630 4.455866 4.879457 7.253580 7.021072 45 H 6.341206 6.895814 8.601044 6.865370 4.848994 46 H 4.563302 5.029641 6.129356 4.699286 3.712493 47 H 8.288475 8.711158 10.405272 8.628046 6.867638 48 H 7.039478 7.344197 8.494926 7.041062 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623105 6.790900 0.000000 19 C 1.383654 2.782482 7.984801 0.000000 20 C 2.755000 1.390384 8.129183 2.423695 0.000000 21 C 3.490701 4.159576 6.817227 4.214706 4.792317 22 C 6.646180 7.273235 1.367401 8.000529 8.541756 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761976 1.475671 9.244405 9.134903 25 C 4.665230 4.190969 7.298540 5.279382 4.852648 26 C 9.114739 9.126636 2.510811 10.480573 10.494029 27 C 8.058024 7.516572 2.481969 9.365517 8.895303 28 C 10.301110 10.112668 3.780918 11.659910 11.493262 29 C 9.374969 8.680432 3.761655 10.664431 10.047807 30 C 10.420029 9.915750 4.270280 11.745823 11.293752 31 C 11.766763 11.134279 5.706053 13.077623 12.501961 32 H 2.754563 3.834626 4.311217 3.979145 4.803586 33 H 4.136553 4.474142 3.595218 5.461187 5.726719 34 H 2.925490 4.168539 4.665080 4.208013 5.167754 35 H 4.584824 3.832166 4.099937 5.608334 4.993945 36 H 3.407897 2.989457 5.353594 4.192798 3.844921 37 H 4.580493 4.618229 4.323660 5.546462 5.574709 38 H 4.000066 2.889842 4.899318 5.051152 4.203173 39 H 3.348824 1.083062 6.578923 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.837999 2.163553 8.897065 3.398391 1.083083 42 H 3.387763 4.640335 7.064582 4.038723 5.153812 43 H 7.562247 8.310138 2.211255 8.906110 9.565541 44 H 5.550465 4.731375 8.028730 6.047105 5.284469 45 H 9.255545 9.529861 2.741098 10.621656 10.869812 46 H 7.277458 6.543016 2.667870 8.542930 7.913529 47 H 11.242531 11.148982 4.656682 12.608930 12.527301 48 H 9.698939 8.749897 4.629152 10.934640 10.085168 21 22 23 24 25 21 C 0.000000 22 C 6.866333 0.000000 23 C 4.793834 8.835358 0.000000 24 C 7.815540 2.539696 9.776167 0.000000 25 C 2.088440 7.703328 5.338670 7.996052 0.000000 26 C 8.937140 3.036215 11.083953 1.399895 9.193715 27 C 7.882882 3.763272 9.709774 1.399801 7.701589 28 C 9.963278 4.416398 12.180079 2.421225 10.007179 29 C 9.026217 4.946949 10.938684 2.420743 8.650861 30 C 10.005077 5.212047 12.116543 2.794832 9.762495 31 C 11.234752 6.624044 13.387458 4.230629 10.839670 32 H 4.831039 4.224208 4.836051 5.693069 5.969569 33 H 3.243693 3.828579 6.113497 4.583722 3.882206 34 H 2.647361 4.487383 5.156643 5.919554 4.135014 35 H 6.336095 4.873694 5.751226 4.903357 6.507530 36 H 6.022376 5.793516 4.350078 6.404959 6.493092 37 H 6.910324 4.663009 5.961819 5.391758 7.550947 38 H 3.710483 5.645951 5.099942 5.567230 3.194677 39 H 4.616662 7.252118 3.371122 7.379512 4.215798 40 H 4.696512 8.505561 2.160668 9.964103 6.001098 41 H 5.604464 9.412644 2.142998 9.806268 5.337819 42 H 1.080399 6.909072 4.871715 8.183163 3.147900 43 H 7.603239 1.079780 9.804574 2.944168 8.505540 44 H 3.132249 8.544189 5.901853 8.590444 1.080246 45 H 9.154323 2.749590 11.339727 2.161278 9.635663 46 H 7.196537 4.020899 8.792409 2.144873 6.898343 47 H 10.862856 5.081892 13.177277 3.404603 10.968095 48 H 9.294929 5.885243 11.078768 3.404178 8.681312 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454272 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724556 4.787514 6.794064 6.022811 6.923418 34 H 6.984880 6.322530 8.189369 7.630398 8.475225 35 H 6.201061 4.735798 7.148499 5.915642 7.027953 36 H 7.666700 6.401569 8.731059 7.638400 8.720943 37 H 6.497546 5.640450 7.608557 6.886919 7.780726 38 H 6.924766 5.149638 7.760922 6.221431 7.457340 39 H 8.772256 6.956551 9.650625 8.027852 9.321777 40 H 11.142455 10.192722 12.370528 11.518836 12.544979 41 H 11.187961 9.439828 12.114712 10.513950 11.810215 42 H 9.237010 8.417079 10.346197 9.618887 10.521111 43 H 2.934378 4.300243 4.263926 5.301914 5.288483 44 H 9.791012 8.145995 10.496763 8.975542 10.125390 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236411 3.322775 0.000000 34 H 9.838791 2.599344 1.779409 0.000000 35 H 8.276776 3.058763 4.259748 4.719466 0.000000 36 H 10.007165 2.497067 4.737585 4.538226 1.776550 37 H 9.099187 2.478860 4.892902 4.857141 1.774752 38 H 8.622191 4.034568 2.556317 3.475367 3.465772 39 H 10.471489 4.284543 4.507673 4.622992 3.500563 40 H 13.903430 4.514606 6.141099 4.682117 6.489065 41 H 12.955018 5.776787 6.575479 6.169338 5.545286 42 H 11.799566 4.751295 3.639668 2.544311 6.733415 43 H 6.629443 5.160918 4.660295 5.261574 5.932037 44 H 11.106758 6.907187 4.771381 5.186530 7.116382 45 H 4.584848 6.835921 5.985257 7.040385 6.638603 46 H 4.601286 5.572669 4.241998 5.787995 3.924604 47 H 2.673356 8.952499 7.710941 9.048807 8.151727 48 H 2.675251 8.047994 6.473136 8.134765 6.157054 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968908 4.807090 0.000000 39 H 3.112184 4.660686 2.414705 0.000000 40 H 5.009845 6.209444 6.026431 4.947787 0.000000 41 H 4.499256 6.267781 4.753841 2.497872 4.296042 42 H 6.248779 7.041067 4.525580 5.267539 4.288037 43 H 6.833540 5.631230 6.633563 8.310232 9.343391 44 H 7.179963 8.307811 3.719940 4.594406 6.799046 45 H 7.953381 6.666536 7.480500 9.285817 11.195900 46 H 5.599751 5.074381 4.191310 5.927608 9.422282 47 H 9.703197 8.499251 8.807719 10.712382 13.282501 48 H 7.902944 7.329372 6.275489 7.992144 11.846265 41 42 43 44 45 41 H 0.000000 42 H 6.055872 0.000000 43 H 10.455587 7.578109 0.000000 44 H 5.572045 4.163240 9.349179 0.000000 45 H 11.632925 9.331861 2.300112 10.314382 0.000000 46 H 8.414576 7.799139 4.763052 7.313904 4.292613 47 H 13.168772 11.199528 4.723378 11.467236 2.457634 48 H 10.448691 9.981466 6.318039 8.882816 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832936 0.0629148 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518720914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7096979400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000002 -0.000004 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3591 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000002091 -0.000001493 2 9 -0.000000100 -0.000001131 -0.000000491 3 9 0.000000088 0.000000883 -0.000000187 4 8 0.000000104 0.000000697 0.000000321 5 7 0.000000140 -0.000000464 0.000001473 6 7 0.000000297 0.000000056 -0.000000625 7 7 -0.000000163 0.000000197 0.000001763 8 7 -0.000000072 -0.000000789 0.000002314 9 7 -0.000000058 0.000001024 0.000000393 10 6 -0.000000049 -0.000000173 -0.000000026 11 6 -0.000000181 0.000000125 -0.000001186 12 6 0.000000109 -0.000000564 0.000000887 13 6 0.000000028 0.000000364 -0.000000548 14 6 -0.000000008 0.000000446 -0.000001711 15 6 -0.000000046 -0.000000651 -0.000000350 16 6 -0.000000233 -0.000000554 0.000000032 17 6 0.000000136 0.000001133 0.000000288 18 6 -0.000000136 -0.000001299 -0.000000957 19 6 0.000000375 -0.000000104 -0.000000156 20 6 -0.000000281 0.000001304 0.000000040 21 6 0.000000274 -0.000000735 0.000002153 22 6 0.000000111 -0.000001110 -0.000000693 23 6 -0.000000226 0.000000788 -0.000000589 24 6 0.000000169 -0.000000412 -0.000000468 25 6 -0.000000019 0.000000521 0.000002880 26 6 0.000000154 -0.000000691 -0.000000621 27 6 -0.000000092 0.000000556 -0.000000248 28 6 -0.000000095 -0.000000523 -0.000000267 29 6 -0.000000076 0.000000850 0.000000202 30 6 0.000000026 0.000000396 -0.000000179 31 6 -0.000000085 0.000000953 0.000000275 32 1 0.000000188 -0.000000703 -0.000001331 33 1 -0.000000008 -0.000000685 0.000000776 34 1 0.000000080 -0.000001266 0.000000385 35 1 -0.000000054 0.000001157 -0.000001346 36 1 -0.000000066 0.000000880 -0.000001669 37 1 -0.000000027 0.000000375 -0.000002261 38 1 -0.000000125 0.000000954 0.000000854 39 1 -0.000000170 0.000001582 0.000000124 40 1 -0.000000024 -0.000000687 -0.000000557 41 1 -0.000000130 0.000002041 0.000000052 42 1 0.000000048 -0.000001452 0.000001699 43 1 0.000000124 -0.000002064 -0.000000948 44 1 -0.000000069 0.000000706 0.000003046 45 1 0.000000067 -0.000001499 -0.000000922 46 1 -0.000000046 0.000000899 0.000000031 47 1 0.000000090 -0.000000826 -0.000000535 48 1 -0.000000093 0.000001591 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000000875 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 0.000000103 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= 4.05D-11 DEPred=-8.17D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.95105028D-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: 0.55881 0.44119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 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-0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.383849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717599 2.594871 2 9 0 -3.548890 -0.960063 1.777145 3 9 0 -6.994214 -0.946778 -1.385140 4 8 0 -0.814728 0.224321 -1.276498 5 7 0 -2.100893 2.015150 0.698651 6 7 0 1.550640 -1.061467 0.252435 7 7 0 -1.835297 2.723429 -0.423119 8 7 0 -3.641094 3.568950 0.632041 9 7 0 8.615195 1.016030 -1.665452 10 6 0 -1.510280 -0.227871 -0.142803 11 6 0 -0.881169 -1.590436 0.278646 12 6 0 -1.349935 0.812073 0.993769 13 6 0 -2.997593 -0.431982 -0.467431 14 6 0 -0.814178 -2.562927 -0.903279 15 6 0 0.483995 -1.421571 0.894147 16 6 0 -3.942760 -0.784155 0.493862 17 6 0 -3.470349 -0.264283 -1.768847 18 6 0 2.651108 -0.991325 1.079928 19 6 0 -5.287149 -0.962668 0.219544 20 6 0 -4.810677 -0.434003 -2.097304 21 6 0 -3.184563 2.525720 1.303047 22 6 0 2.406357 -1.310042 2.386948 23 6 0 -5.698075 -0.780117 -1.091673 24 6 0 3.944751 -0.575510 0.504434 25 6 0 -2.785540 3.642725 -0.415867 26 6 0 5.143234 -0.716537 1.213980 27 6 0 3.977267 -0.024066 -0.781760 28 6 0 6.345933 -0.307030 0.661181 29 6 0 5.175250 0.386851 -1.344817 30 6 0 6.365631 0.248598 -0.623070 31 6 0 7.609857 0.672970 -1.200415 32 1 0 -1.538172 -2.008878 1.046702 33 1 0 -0.293306 1.071677 1.084148 34 1 0 -1.708889 0.423949 1.946046 35 1 0 -0.148198 -2.172064 -1.673109 36 1 0 -1.807155 -2.710113 -1.334740 37 1 0 -0.434980 -3.531414 -0.568722 38 1 0 -0.996043 1.174839 -1.371516 39 1 0 -2.754124 -0.000356 -2.537215 40 1 0 -5.985249 -1.232247 1.001553 41 1 0 -5.166311 -0.301472 -3.111714 42 1 0 -3.592565 2.113108 2.214390 43 1 0 3.089864 -1.315488 3.222838 44 1 0 -2.856031 4.391362 -1.191434 45 1 0 5.145773 -1.161719 2.202971 46 1 0 3.049065 0.078158 -1.331579 47 1 0 7.270708 -0.420668 1.215316 48 1 0 5.193827 0.815758 -2.340317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442558 0.000000 3 F 8.742512 4.676589 0.000000 4 O 4.605624 4.266514 6.290415 0.000000 5 N 5.066112 3.480192 6.087676 2.960153 0.000000 6 N 2.560480 5.323555 8.701112 3.096103 4.795662 7 N 5.960098 4.620138 6.403931 2.831141 1.352985 8 N 7.148120 4.672443 5.975303 4.776758 2.188824 9 N 9.352005 12.795367 15.734830 9.471090 11.019155 10 C 3.850977 2.894519 5.668666 1.404825 2.467390 11 C 2.836695 3.124037 6.368030 2.390863 3.829410 12 C 3.657733 2.930794 6.372649 2.405412 1.448595 13 C 5.008650 2.370848 4.132818 2.418723 2.855219 14 C 3.924683 4.151205 6.406012 2.812124 5.018028 15 C 1.746907 4.154136 7.832253 3.017837 4.304755 16 C 5.227055 1.353844 3.587265 3.733066 3.357159 17 C 6.243284 3.614463 3.609800 2.744716 3.627640 18 C 2.535912 6.239157 9.955441 4.363778 5.636114 19 C 6.532839 2.334024 2.342934 4.863088 4.387387 20 C 7.389350 4.108552 2.353285 4.132157 4.599853 21 C 5.930224 3.536692 5.813608 4.191254 1.341758 22 C 1.716892 5.996608 10.135647 5.113755 5.850004 23 C 7.487800 3.589080 1.339357 4.989001 4.894741 24 C 3.983821 7.610672 11.107173 5.144325 6.580201 25 C 7.092857 5.155353 6.302061 4.038598 2.088036 26 C 4.711250 8.713753 12.414753 6.525719 7.759192 27 C 4.967388 8.004195 11.026734 4.823865 6.579822 28 C 6.084898 9.978946 13.511338 7.437204 8.760297 29 C 6.286412 9.363303 12.242387 5.992572 7.731066 30 C 6.763060 10.272275 13.434848 7.210070 8.749268 31 C 8.194840 11.664061 14.694782 8.436866 9.985318 32 H 2.779298 2.382551 6.067150 3.302696 4.078062 33 H 3.339771 3.899621 7.421167 2.561746 2.075119 34 H 3.325803 2.308597 6.396120 3.350248 2.059509 35 H 4.385401 4.993787 6.960761 2.518774 5.193364 36 H 4.793109 3.972423 5.478821 3.098258 5.152579 37 H 3.834854 4.670265 7.097213 3.840663 5.928395 38 H 5.210807 4.581365 6.362351 0.972311 2.492471 39 H 6.448021 4.490700 4.494591 2.324036 3.867791 40 H 6.939646 2.571277 2.606878 5.834843 5.072036 41 H 8.342159 5.191410 2.595902 4.751921 5.411322 42 H 5.804344 3.104428 5.821576 4.844605 2.128883 43 H 2.454333 6.803633 11.093153 6.153119 6.663980 44 H 8.041775 6.158756 6.757057 4.640947 3.128744 45 H 4.446548 8.707420 12.660965 7.039558 8.054170 46 H 4.890841 7.367163 10.095584 3.866949 5.864797 47 H 6.788566 10.847595 14.509555 8.485248 9.696756 48 H 7.106885 9.825586 12.351811 6.130599 7.992923 6 7 8 9 10 6 N 0.000000 7 N 5.123122 0.000000 8 N 6.966991 2.255920 0.000000 9 N 7.609351 10.661678 12.728413 0.000000 10 C 3.196924 2.982345 4.422285 10.314601 0.000000 11 C 2.488813 4.473507 5.861855 10.037635 1.558840 12 C 3.531722 2.428256 3.602864 10.315855 1.548867 13 C 4.647675 3.362963 4.198856 11.763879 1.535951 14 C 3.030251 5.405442 6.924492 10.114491 2.552522 15 C 1.295839 4.929029 6.479997 8.866220 2.545057 16 C 5.505691 4.193495 4.365733 12.868782 2.575219 17 C 5.470961 3.662077 4.526268 12.153612 2.547002 18 C 1.378657 6.015511 7.783863 6.865633 4.403985 19 C 6.838582 5.090737 4.838927 14.168402 3.864707 20 C 6.810385 4.650286 4.984064 13.510853 3.841248 21 C 6.032731 2.199831 1.321740 12.260728 3.532134 22 C 2.313047 6.492841 7.965923 7.770601 4.786520 23 C 7.377646 5.257647 5.110455 14.436935 4.329314 24 C 2.455896 6.719546 8.645107 5.390219 5.504283 25 C 6.432613 1.322165 1.354816 11.765958 4.084405 26 C 3.735007 7.950682 9.791245 4.831918 6.808003 27 C 2.834480 6.439196 8.540962 4.834572 5.528379 28 C 4.871456 8.791581 10.712832 3.509026 7.897641 29 C 4.217420 7.446938 9.579229 3.511681 6.820486 30 C 5.066253 8.568546 10.617655 2.595390 7.904913 31 C 6.467856 9.696365 11.761314 1.159592 9.225343 32 H 3.327041 4.964210 5.975483 10.936028 2.141888 33 H 2.939760 2.716223 4.201006 9.323347 2.162235 34 H 3.962236 3.304016 3.918042 10.953547 2.197181 35 H 2.797713 5.326784 7.104455 9.325291 2.824357 36 H 4.063489 5.509557 6.830681 11.073342 2.769544 37 H 3.273779 6.411329 7.882650 10.187627 3.500153 38 H 3.758175 2.000484 4.091736 9.617043 1.934366 39 H 5.238235 3.568284 4.854982 11.447901 2.707789 40 H 7.574956 5.907551 5.355660 15.011350 4.726909 41 H 7.550664 5.241587 5.596621 13.919677 4.710246 42 H 6.354506 3.227528 2.150735 12.856367 3.920772 43 H 3.355149 7.339145 8.710669 7.736965 5.802738 44 H 7.157992 2.101002 2.148895 11.966896 4.924225 45 H 4.091408 8.409878 10.102281 5.634197 7.118832 46 H 2.460310 5.628476 7.797414 5.654457 4.721702 47 H 5.835833 9.771854 11.632914 3.488635 8.887486 48 H 4.849655 7.531496 9.719609 3.493038 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908510 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860578 4.490288 17 C 3.557354 3.645099 1.394742 3.617765 4.905883 18 C 3.671235 4.389535 5.883453 4.290833 2.217207 19 C 4.450870 4.387572 2.448597 4.881499 5.828532 20 C 4.735347 4.804599 2.437983 4.682950 6.160976 21 C 4.826776 2.529447 3.452181 6.031661 5.404316 22 C 3.915531 4.533657 6.174232 4.771494 2.436466 23 C 5.073163 5.078431 2.793471 5.202534 6.524794 24 C 4.936654 5.495319 7.011509 5.345922 3.583926 25 C 5.612036 3.472841 4.080547 6.529469 6.168719 26 C 6.158894 6.674308 8.317523 6.586554 4.723121 27 C 5.213672 5.677210 6.993845 5.423885 4.118814 28 C 7.350133 7.783918 9.412272 7.668363 5.971498 29 C 6.574610 6.944626 8.260488 6.690993 5.503746 30 C 7.530687 7.903267 9.389216 7.715753 6.299607 31 C 8.911125 9.225598 10.690004 9.029047 7.717007 32 H 1.093918 2.827720 2.628518 2.152571 2.111246 33 H 2.842756 1.091800 3.461439 4.175108 2.618508 34 H 2.742825 1.089183 2.866748 4.223812 3.053061 35 H 2.164460 4.178694 3.549732 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418969 2.721295 3.771368 3.750345 39 H 3.737029 3.885825 2.128282 3.605539 4.927424 40 H 5.167449 5.066107 3.424095 5.669133 6.472905 41 H 5.614127 5.714867 3.422368 5.378888 7.016232 42 H 4.981467 2.865659 3.744815 6.269338 5.554759 43 H 4.951057 5.404357 7.173270 5.815710 3.496371 44 H 6.468626 4.455866 4.879434 7.253574 7.021084 45 H 6.341203 6.895814 8.601045 6.865361 4.848991 46 H 4.563307 5.029619 6.129361 4.699300 3.712496 47 H 8.288474 8.711155 10.405277 8.628041 6.867636 48 H 7.039482 7.344178 8.494935 7.041073 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790902 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490690 4.159606 6.817217 4.214700 4.792348 22 C 6.646173 7.273233 1.367401 8.000521 8.541752 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761983 1.475671 9.244405 9.134910 25 C 4.665194 4.190970 7.298560 5.279341 4.852641 26 C 9.114737 9.126643 2.510811 10.480571 10.494035 27 C 8.058026 7.516584 2.481969 9.365521 8.895317 28 C 10.301109 10.112678 3.780918 11.659910 11.493272 29 C 9.374972 8.680447 3.761655 10.664437 10.047824 30 C 10.420031 9.915763 4.270280 11.745827 11.293767 31 C 11.766765 11.134295 5.706053 13.077628 12.501978 32 H 2.754564 3.834610 4.311216 3.979143 4.803571 33 H 4.136553 4.474145 3.595215 5.461187 5.726722 34 H 2.925497 4.168553 4.665055 4.208023 5.167770 35 H 4.584840 3.832164 4.099936 5.608350 4.993947 36 H 3.407919 2.989439 5.353594 4.192818 3.844909 37 H 4.580506 4.618215 4.323661 5.546473 5.574696 38 H 4.000055 2.889833 4.899343 5.051138 4.203162 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387770 4.640378 7.064557 4.038740 5.153861 43 H 7.562237 8.310135 2.211255 8.906099 9.565536 44 H 5.550422 4.731366 8.028760 6.047051 5.284448 45 H 9.255541 9.529863 2.741097 10.621651 10.869813 46 H 7.277461 6.543029 2.667870 8.542936 7.913544 47 H 11.242531 11.148991 4.656681 12.608929 12.527310 48 H 9.698944 8.749915 4.629152 10.934648 10.085189 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793849 8.835352 0.000000 24 C 7.815531 2.539695 9.776171 0.000000 25 C 2.088440 7.703341 5.338642 7.996079 0.000000 26 C 8.937134 3.036215 11.083955 1.399895 9.193750 27 C 7.882870 3.763271 9.709784 1.399801 7.701610 28 C 9.963273 4.416398 12.180084 2.421224 10.007217 29 C 9.026207 4.946947 10.938697 2.420743 8.650886 30 C 10.005070 5.212046 12.116553 2.794831 9.762529 31 C 11.234746 6.624042 13.387470 4.230629 10.839707 32 H 4.831035 4.224208 4.836042 5.693069 5.969560 33 H 3.243690 3.828584 6.113499 4.583712 3.882211 34 H 2.647358 4.487357 5.156657 5.919528 4.135012 35 H 6.336102 4.873694 5.751237 4.903356 6.507534 36 H 6.022385 5.793517 4.350084 6.404960 6.493082 37 H 6.910326 4.663011 5.961819 5.391760 7.550945 38 H 3.710497 5.645973 5.099929 5.567257 3.194687 39 H 4.616703 7.252118 3.371122 7.379523 4.215820 40 H 4.696494 8.505552 2.160668 9.964102 6.001047 41 H 5.604503 9.412641 2.142998 9.806277 5.337823 42 H 1.080399 6.909037 4.871753 8.183138 3.147900 43 H 7.603217 1.079780 9.804565 2.944166 8.505553 44 H 3.132249 8.544212 5.901810 8.590484 1.080246 45 H 9.154320 2.749591 11.339724 2.161278 9.635701 46 H 7.196522 4.020898 8.792420 2.144873 6.898354 47 H 10.862854 5.081892 13.177281 3.404603 10.968138 48 H 9.294917 5.885241 11.078784 3.404178 8.681333 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074901 7.518571 8.387755 33 H 5.724556 4.787490 6.794058 6.022786 6.923402 34 H 6.984857 6.322501 8.189345 7.630368 8.475198 35 H 6.201056 4.735806 7.148496 5.915650 7.027955 36 H 7.666696 6.401576 8.731057 7.638407 8.720945 37 H 6.497541 5.640461 7.608555 6.886930 7.780730 38 H 6.924798 5.149660 7.760954 6.221454 7.457368 39 H 8.772266 6.956566 9.650639 8.027871 9.321795 40 H 11.142451 10.192724 12.370526 11.518839 12.544981 41 H 11.187969 9.439844 12.114724 10.513971 11.810234 42 H 9.236985 8.417053 10.346172 9.618861 10.521086 43 H 2.934379 4.300239 4.263925 5.301911 5.288480 44 H 9.791062 8.146030 10.496819 8.975584 10.125443 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236394 3.322787 0.000000 34 H 9.838764 2.599348 1.779409 0.000000 35 H 8.276779 3.058763 4.259739 4.719462 0.000000 36 H 10.007168 2.497068 4.737583 4.538233 1.776550 37 H 9.099192 2.478859 4.892903 4.857139 1.774753 38 H 8.622219 4.034568 2.556319 3.475371 3.465769 39 H 10.471510 4.284525 4.507677 4.623005 3.500550 40 H 13.903432 4.514608 6.141099 4.682126 6.489086 41 H 12.955041 5.776769 6.575483 6.169355 5.545283 42 H 11.799541 4.751294 3.639661 2.544307 6.733425 43 H 6.629440 5.160918 4.660300 5.261547 5.932037 44 H 11.106815 6.907176 4.771388 5.186529 7.116385 45 H 4.584848 6.835916 5.985266 7.040366 6.638593 46 H 4.601286 5.572672 4.241964 5.787964 3.924619 47 H 2.673355 8.952497 7.710941 9.048786 8.151721 48 H 2.675251 8.047998 6.473104 8.134735 6.157067 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807087 0.000000 39 H 3.112150 4.660661 2.414702 0.000000 40 H 5.009872 6.209462 6.026417 4.947787 0.000000 41 H 4.499236 6.267761 4.753832 2.497872 4.296042 42 H 6.248798 7.041071 4.525594 5.267586 4.288043 43 H 6.833542 5.631233 6.633585 8.310233 9.343378 44 H 7.179946 8.307806 3.719947 4.594420 6.798983 45 H 7.953372 6.666524 7.480532 9.285823 11.195893 46 H 5.599762 5.074400 4.191325 5.927624 9.422287 47 H 9.703192 8.499245 8.807753 10.712396 13.282498 48 H 7.902955 7.329388 6.275508 7.992167 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055928 0.000000 43 H 10.455583 7.578067 0.000000 44 H 5.572034 4.163240 9.349203 0.000000 45 H 11.632927 9.331836 2.300116 10.314435 0.000000 46 H 8.414595 7.799113 4.763048 7.313927 4.292613 47 H 13.168783 11.199503 4.723378 11.467298 2.457635 48 H 10.448718 9.981441 6.318035 8.882853 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832947 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520456898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098715138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3438 1351. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000110 -0.000001673 -0.000001140 2 9 0.000000076 -0.000001210 -0.000000470 3 9 -0.000000083 0.000000900 -0.000000275 4 8 -0.000000077 0.000000886 0.000000256 5 7 0.000000045 -0.000000382 0.000001356 6 7 -0.000000006 -0.000000181 -0.000000720 7 7 -0.000000087 0.000000266 0.000002212 8 7 -0.000000174 -0.000000359 0.000002496 9 7 -0.000000064 0.000001116 0.000000387 10 6 -0.000000044 0.000000054 0.000000038 11 6 -0.000000009 -0.000000130 -0.000000984 12 6 0.000000009 -0.000000589 0.000000685 13 6 -0.000000065 0.000000243 -0.000000142 14 6 -0.000000020 0.000000568 -0.000001625 15 6 0.000000068 -0.000000667 -0.000000864 16 6 0.000000045 -0.000000352 -0.000000337 17 6 0.000000031 0.000001183 0.000000174 18 6 -0.000000014 -0.000000695 -0.000000674 19 6 0.000000065 -0.000000181 -0.000000364 20 6 -0.000000148 0.000001375 -0.000000054 21 6 0.000000286 -0.000001191 0.000001916 22 6 0.000000123 -0.000001668 -0.000000872 23 6 -0.000000029 0.000000665 -0.000000189 24 6 0.000000041 -0.000000332 -0.000000483 25 6 0.000000110 0.000000236 0.000002523 26 6 0.000000118 -0.000000788 -0.000000610 27 6 -0.000000043 0.000000525 -0.000000176 28 6 0.000000009 -0.000000370 -0.000000492 29 6 0.000000056 0.000000849 0.000000165 30 6 0.000000079 0.000000434 -0.000000039 31 6 -0.000000211 0.000000747 0.000000282 32 1 0.000000061 -0.000000732 -0.000001210 33 1 0.000000005 -0.000000754 0.000000784 34 1 0.000000104 -0.000001312 0.000000370 35 1 -0.000000060 0.000001098 -0.000001376 36 1 -0.000000050 0.000000871 -0.000001666 37 1 -0.000000012 0.000000357 -0.000002276 38 1 -0.000000027 0.000000857 0.000000901 39 1 -0.000000119 0.000001698 0.000000161 40 1 0.000000045 -0.000000720 -0.000000526 41 1 -0.000000133 0.000002078 0.000000058 42 1 0.000000010 -0.000001506 0.000001638 43 1 0.000000129 -0.000002165 -0.000000953 44 1 -0.000000071 0.000000810 0.000003124 45 1 0.000000074 -0.000001449 -0.000000891 46 1 -0.000000059 0.000000851 -0.000000014 47 1 0.000000017 -0.000000786 -0.000000499 48 1 -0.000000109 0.000001525 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000000864 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 0.000000060 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= -6.23D-11 DEPred=-4.38D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.79188405D-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= 3.14411411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 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2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82994 0.00000 0.00000 0.00002 0.00002 -2.82992 D6 -0.74460 0.00000 0.00000 0.00002 0.00002 -0.74458 D7 1.37092 -0.00000 0.00000 0.00002 0.00002 1.37094 D8 3.03571 -0.00000 0.00000 -0.00000 -0.00000 3.03571 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01154 D10 -1.03268 -0.00000 0.00000 -0.00002 -0.00002 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-3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.029289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751555 -1.717582 2.594882 2 9 0 -3.548899 -0.960102 1.777137 3 9 0 -6.994207 -0.946783 -1.385165 4 8 0 -0.814724 0.224330 -1.276478 5 7 0 -2.100903 2.015150 0.698664 6 7 0 1.550641 -1.061464 0.252441 7 7 0 -1.835274 2.723443 -0.423089 8 7 0 -3.641107 3.568946 0.632024 9 7 0 8.615193 1.016009 -1.665481 10 6 0 -1.510282 -0.227869 -0.142789 11 6 0 -0.881167 -1.590433 0.278658 12 6 0 -1.349951 0.812071 0.993788 13 6 0 -2.997592 -0.431984 -0.467428 14 6 0 -0.814176 -2.562923 -0.903267 15 6 0 0.483997 -1.421564 0.894156 16 6 0 -3.942762 -0.784176 0.493854 17 6 0 -3.470343 -0.264264 -1.768844 18 6 0 2.651111 -0.991318 1.079931 19 6 0 -5.287149 -0.962691 0.219527 20 6 0 -4.810668 -0.433984 -2.097310 21 6 0 -3.184594 2.525709 1.303031 22 6 0 2.406362 -1.310031 2.386952 23 6 0 -5.698070 -0.780120 -1.091689 24 6 0 3.944753 -0.575508 0.504431 25 6 0 -2.785521 3.642736 -0.415856 26 6 0 5.143236 -0.716520 1.213980 27 6 0 3.977268 -0.024086 -0.781773 28 6 0 6.345934 -0.307018 0.661175 29 6 0 5.175250 0.386825 -1.344836 30 6 0 6.365631 0.248588 -0.623086 31 6 0 7.609856 0.672954 -1.200439 32 1 0 -1.538168 -2.008877 1.046715 33 1 0 -0.293324 1.071675 1.084184 34 1 0 -1.708920 0.423943 1.946058 35 1 0 -0.148200 -2.172057 -1.673100 36 1 0 -1.807154 -2.710112 -1.334725 37 1 0 -0.434975 -3.531409 -0.568713 38 1 0 -0.996027 1.174851 -1.371486 39 1 0 -2.754116 -0.000320 -2.537204 40 1 0 -5.985251 -1.232287 1.001529 41 1 0 -5.166299 -0.301436 -3.111719 42 1 0 -3.592624 2.113083 2.214357 43 1 0 3.089872 -1.315475 3.222840 44 1 0 -2.855989 4.391383 -1.191416 45 1 0 5.145776 -1.161684 2.202979 46 1 0 3.049066 0.078127 -1.331593 47 1 0 7.270709 -0.420644 1.215312 48 1 0 5.193826 0.815716 -2.340344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442565 0.000000 3 F 8.742525 4.676589 0.000000 4 O 4.605613 4.266515 6.290415 0.000000 5 N 5.066107 3.480218 6.087677 2.960148 0.000000 6 N 2.560480 5.323559 8.701111 3.096096 4.795669 7 N 5.960078 4.620174 6.403963 2.831142 1.352985 8 N 7.148123 4.672479 5.975293 4.776744 2.188824 9 N 9.352006 12.795380 15.734818 9.471083 11.019173 10 C 3.850973 2.894519 5.668666 1.404825 2.467389 11 C 2.836696 3.124027 6.368033 2.390863 3.829411 12 C 3.657728 2.930803 6.372646 2.405413 1.448594 13 C 5.008654 2.370848 4.132818 2.418723 2.855221 14 C 3.924686 4.151182 6.406006 2.812128 5.018028 15 C 1.746907 4.154137 7.832258 3.017829 4.304757 16 C 5.227062 1.353844 3.587265 3.733066 3.357174 17 C 6.243289 3.614463 3.609800 2.744715 3.627628 18 C 2.535912 6.239166 9.955443 4.363768 5.636121 19 C 6.532849 2.334024 2.342934 4.863089 4.387399 20 C 7.389358 4.108552 2.353286 4.132156 4.599843 21 C 5.930233 3.536717 5.813582 4.191240 1.341758 22 C 1.716892 5.996620 10.135656 5.113744 5.850007 23 C 7.487810 3.589079 1.339357 4.989001 4.894742 24 C 3.983821 7.610683 11.107171 5.144317 6.580212 25 C 7.092846 5.155394 6.302086 4.038590 2.088036 26 C 4.711251 8.713764 12.414754 6.525708 7.759196 27 C 4.967389 8.004207 11.026727 4.823861 6.579843 28 C 6.084899 9.978958 13.511335 7.437194 8.760304 29 C 6.286412 9.363316 12.242378 5.992567 7.731089 30 C 6.763061 10.272288 13.434841 7.210063 8.749284 31 C 8.194841 11.664074 14.694772 8.436859 9.985336 32 H 2.779299 2.382537 6.067162 3.302697 4.078063 33 H 3.339750 3.899624 7.421165 2.561752 2.075118 34 H 3.325814 2.308601 6.396108 3.350249 2.059510 35 H 4.385405 4.993768 6.960748 2.518776 5.193363 36 H 4.793112 3.972392 5.478813 3.098267 5.152578 37 H 3.834860 4.670241 7.097212 3.840666 5.928396 38 H 5.210786 4.581376 6.362364 0.972311 2.492464 39 H 6.448025 4.490701 4.494591 2.324035 3.867770 40 H 6.939657 2.571277 2.606878 5.834843 5.072054 41 H 8.342168 5.191410 2.595902 4.751920 5.411307 42 H 5.804368 3.104439 5.821521 4.844589 2.128883 43 H 2.454332 6.803648 11.093164 6.153107 6.663983 44 H 8.041758 6.158800 6.757100 4.640941 3.128745 45 H 4.446548 8.707431 12.660970 7.039546 8.054166 46 H 4.890842 7.367174 10.095575 3.866948 5.864826 47 H 6.788566 10.847607 14.509553 8.485236 9.696759 48 H 7.106885 9.825599 12.351798 6.130597 7.992952 6 7 8 9 10 6 N 0.000000 7 N 5.123113 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609351 10.661666 12.728429 0.000000 10 C 3.196926 2.982353 4.422279 10.314604 0.000000 11 C 2.488812 4.473510 5.861853 10.037633 1.558840 12 C 3.531737 2.428255 3.602864 10.315881 1.548867 13 C 4.647675 3.362985 4.198850 11.763877 1.535951 14 C 3.030247 5.405449 6.924484 10.114481 2.552522 15 C 1.295839 4.929020 6.479999 8.866220 2.545056 16 C 5.505693 4.193529 4.365748 12.868785 2.575219 17 C 5.470960 3.662089 4.526237 12.153599 2.547002 18 C 1.378657 6.015494 7.783871 6.865633 4.403986 19 C 6.838582 5.090774 4.838940 14.168402 3.864707 20 C 6.810383 4.650305 4.984033 13.510837 3.841248 21 C 6.032744 2.199830 1.321740 12.260760 3.532125 22 C 2.313047 6.492821 7.965932 7.770602 4.786519 23 C 7.377645 5.257677 5.110445 14.436925 4.329314 24 C 2.455895 6.719530 8.645117 5.390219 5.504284 25 C 6.432606 1.322165 1.354817 11.765948 4.084407 26 C 3.735008 7.950657 9.791250 4.831918 6.808003 27 C 2.834479 6.439193 8.540980 4.834572 5.528384 28 C 4.871457 8.791558 10.712840 3.509026 7.897642 29 C 4.217419 7.446935 9.579249 3.511680 6.820491 30 C 5.066253 8.568533 10.617669 2.595390 7.904916 31 C 6.467855 9.696353 11.761329 1.159592 9.225346 32 H 3.327041 4.964217 5.975486 10.936027 2.141889 33 H 2.939776 2.716215 4.201008 9.323380 2.162236 34 H 3.962261 3.304016 3.918045 10.953586 2.197180 35 H 2.797710 5.326788 7.104443 9.325282 2.824356 36 H 4.063487 5.509573 6.830670 11.073333 2.769545 37 H 3.273772 6.411335 7.882645 10.187612 3.500153 38 H 3.758160 2.000482 4.091723 9.617027 1.934368 39 H 5.238232 3.568282 4.854937 11.447883 2.707789 40 H 7.574957 5.907592 5.355686 15.011354 4.726909 41 H 7.550662 5.241599 5.596578 13.919655 4.710246 42 H 6.354529 3.227528 2.150735 12.856419 3.920758 43 H 3.355149 7.339123 8.710682 7.736968 5.802738 44 H 7.157979 2.101002 2.148895 11.966867 4.924230 45 H 4.091411 8.409846 10.102281 5.634197 7.118830 46 H 2.460307 5.628486 7.797437 5.654456 4.721709 47 H 5.835833 9.771825 11.632919 3.488635 8.887486 48 H 4.849652 7.531502 9.719634 3.493038 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529337 0.000000 14 C 1.532049 3.908511 3.081910 0.000000 15 C 1.506993 2.891785 3.867124 2.493729 0.000000 16 C 3.173283 3.085549 1.393359 3.860562 4.490290 17 C 3.557361 3.645092 1.394742 3.617773 4.905886 18 C 3.671235 4.389548 5.883454 4.290831 2.217207 19 C 4.450868 4.387572 2.448597 4.881485 5.828535 20 C 4.735354 4.804592 2.437983 4.682955 6.160979 21 C 4.826773 2.529447 3.452164 6.031650 5.404323 22 C 3.915531 4.533664 6.174235 4.771494 2.436467 23 C 5.073166 5.078427 2.793471 5.202529 6.524797 24 C 4.936653 5.495337 7.011509 5.345918 3.583926 25 C 5.612038 3.472841 4.080561 6.529470 6.168713 26 C 6.158895 6.674321 8.317523 6.586555 4.723122 27 C 5.213670 5.677238 6.993845 5.423873 4.118813 28 C 7.350134 7.783935 9.412271 7.668361 5.971499 29 C 6.574608 6.944655 8.260487 6.690981 5.503745 30 C 7.530686 7.903291 9.389215 7.715746 6.299607 31 C 8.911124 9.225623 10.690003 9.029038 7.717007 32 H 1.093918 2.827715 2.628525 2.152571 2.111246 33 H 2.842753 1.091800 3.461439 4.175111 2.618507 34 H 2.742828 1.089183 2.866741 4.223812 3.053077 35 H 2.164460 4.178698 3.549723 1.090386 2.748402 36 H 2.171207 4.246974 2.712788 1.092624 3.446395 37 H 2.164374 4.705784 4.022898 1.092559 2.726891 38 H 3.222261 2.418965 2.721305 3.771373 3.750330 39 H 3.737041 3.885815 2.128282 3.605559 4.927427 40 H 5.167444 5.066110 3.424094 5.669114 6.472907 41 H 5.614136 5.714858 3.422368 5.378899 7.016236 42 H 4.981461 2.865659 3.744783 6.269321 5.554773 43 H 4.951057 5.404364 7.173274 5.815710 3.496371 44 H 6.468629 4.455866 4.879455 7.253579 7.021074 45 H 6.341205 6.895819 8.601046 6.865367 4.848994 46 H 4.563303 5.029654 6.129361 4.699282 3.712494 47 H 8.288475 8.711168 10.405276 8.628042 6.867637 48 H 7.039479 7.344212 8.494933 7.041056 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623108 6.790900 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755000 1.390384 8.129184 2.423695 0.000000 21 C 3.490691 4.159568 6.817236 4.214695 4.792308 22 C 6.646181 7.273234 1.367401 8.000531 8.541756 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761978 1.475671 9.244408 9.134905 25 C 4.665226 4.190967 7.298548 5.279377 4.852645 26 C 9.114743 9.126638 2.510811 10.480576 10.494031 27 C 8.058030 7.516575 2.481969 9.365522 8.895307 28 C 10.301114 10.112671 3.780918 11.659913 11.493265 29 C 9.374976 8.680436 3.761655 10.664437 10.047811 30 C 10.420035 9.915754 4.270280 11.745828 11.293756 31 C 11.766769 11.134284 5.706053 13.077629 12.501965 32 H 2.754564 3.834625 4.311216 3.979146 4.803586 33 H 4.136553 4.474142 3.595226 5.461187 5.726719 34 H 2.925492 4.168541 4.665084 4.208015 5.167757 35 H 4.584823 3.832164 4.099935 5.608333 4.993943 36 H 3.407896 2.989453 5.353592 4.192796 3.844918 37 H 4.580492 4.618226 4.323657 5.546461 5.574706 38 H 4.000066 2.889842 4.899322 5.051152 4.203173 39 H 3.348824 1.083062 6.578923 3.865485 2.147319 40 H 2.151812 3.864815 8.640079 1.082384 3.408773 41 H 3.837999 2.163553 8.897065 3.398392 1.083083 42 H 3.387748 4.640325 7.064592 4.038707 5.153800 43 H 7.562248 8.310137 2.211255 8.906112 9.565540 44 H 5.550462 4.731374 8.028739 6.047100 5.284467 45 H 9.255547 9.529861 2.741097 10.621657 10.869812 46 H 7.277464 6.543020 2.667870 8.542936 7.913533 47 H 11.242535 11.148984 4.656682 12.608933 12.527303 48 H 9.698947 8.749902 4.629152 10.934646 10.085173 21 22 23 24 25 21 C 0.000000 22 C 6.866336 0.000000 23 C 4.793823 8.835359 0.000000 24 C 7.815555 2.539696 9.776169 0.000000 25 C 2.088441 7.703329 5.338666 7.996067 0.000000 26 C 8.937155 3.036215 11.083956 1.399896 9.193730 27 C 7.882901 3.763272 9.709778 1.399801 7.701609 28 C 9.963297 4.416398 12.180082 2.421225 10.007199 29 C 9.026240 4.946949 10.938689 2.420743 8.650886 30 C 10.005099 5.212047 12.116547 2.794831 9.762519 31 C 11.234777 6.624043 13.387462 4.230629 10.839697 32 H 4.831033 4.224209 4.836052 5.693069 5.969568 33 H 3.243695 3.828581 6.113497 4.583734 3.882206 34 H 2.647360 4.487382 5.156645 5.919561 4.135014 35 H 6.336091 4.873695 5.751225 4.903353 6.507530 36 H 6.022368 5.793517 4.350076 6.404956 6.493089 37 H 6.910318 4.663011 5.961818 5.391752 7.550946 38 H 3.710483 5.645950 5.099942 5.567237 3.194679 39 H 4.616658 7.252116 3.371122 7.379514 4.215798 40 H 4.696500 8.505563 2.160668 9.964107 6.001092 41 H 5.604455 9.412643 2.142998 9.806269 5.337816 42 H 1.080399 6.909076 4.871701 8.183179 3.147900 43 H 7.603242 1.079780 9.804575 2.944167 8.505540 44 H 3.132250 8.544190 5.901849 8.590459 1.080246 45 H 9.154335 2.749590 11.339728 2.161278 9.635674 46 H 7.196556 4.020899 8.792413 2.144873 6.898363 47 H 10.862875 5.081892 13.177280 3.404603 10.968114 48 H 9.294954 5.885242 11.078773 3.404178 8.681340 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140260 8.074901 7.518569 8.387754 33 H 5.724567 4.787529 6.794076 6.022827 6.923433 34 H 6.984886 6.322540 8.189377 7.630409 8.475236 35 H 6.201058 4.735793 7.148495 5.915636 7.027948 36 H 7.666697 6.401565 8.731056 7.638396 8.720938 37 H 6.497540 5.640443 7.608550 6.886911 7.780718 38 H 6.924772 5.149648 7.760930 6.221443 7.457351 39 H 8.772257 6.956554 9.650627 8.027856 9.321781 40 H 11.142458 10.192727 12.370533 11.518842 12.544985 41 H 11.187962 9.439830 12.114713 10.513953 11.810218 42 H 9.237026 8.417098 10.346217 9.618909 10.521134 43 H 2.934378 4.300242 4.263925 5.301914 5.288482 44 H 9.791027 8.146016 10.496783 8.975568 10.125415 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236427 3.322776 0.000000 34 H 9.838802 2.599344 1.779409 0.000000 35 H 8.276771 3.058763 4.259750 4.719467 0.000000 36 H 10.007160 2.497067 4.737586 4.538226 1.776550 37 H 9.099178 2.478860 4.892904 4.857141 1.774753 38 H 8.622203 4.034568 2.556316 3.475367 3.465772 39 H 10.471493 4.284542 4.507673 4.622993 3.500560 40 H 13.903436 4.514607 6.141100 4.682119 6.489065 41 H 12.955021 5.776787 6.575479 6.169340 5.545283 42 H 11.799591 4.751288 3.639671 2.544311 6.733409 43 H 6.629442 5.160918 4.660295 5.261573 5.932038 44 H 11.106787 6.907186 4.771381 5.186530 7.116382 45 H 4.584848 6.835919 5.985265 7.040389 6.638601 46 H 4.601285 5.572670 4.242014 5.788006 3.924597 47 H 2.673355 8.952498 7.710953 9.048815 8.151723 48 H 2.675251 8.047995 6.473153 8.134778 6.157048 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968907 4.807089 0.000000 39 H 3.112181 4.660683 2.414705 0.000000 40 H 5.009844 6.209443 6.026431 4.947787 0.000000 41 H 4.499253 6.267778 4.753841 2.497872 4.296042 42 H 6.248768 7.041059 4.525579 5.267532 4.288021 43 H 6.833541 5.631232 6.633561 8.310231 9.343393 44 H 7.179961 8.307810 3.719941 4.594407 6.799041 45 H 7.953378 6.666532 7.480504 9.285817 11.195902 46 H 5.599747 5.074374 4.191321 5.927611 9.422288 47 H 9.703193 8.499245 8.807727 10.712384 13.282505 48 H 7.902939 7.329363 6.275503 7.992149 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055861 0.000000 43 H 10.455586 7.578113 0.000000 44 H 5.572043 4.163240 9.349179 0.000000 45 H 11.632925 9.331874 2.300112 10.314394 0.000000 46 H 8.414579 7.799157 4.763051 7.313925 4.292613 47 H 13.168773 11.199548 4.723377 11.467256 2.457634 48 H 10.448695 9.981490 6.318039 8.882846 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832941 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516653581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7094911874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1296 818. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000074 -0.000001975 -0.000001337 2 9 0.000000031 -0.000001169 -0.000000431 3 9 0.000000068 0.000000887 -0.000000208 4 8 0.000000106 0.000000824 0.000000313 5 7 -0.000000124 -0.000000479 0.000001479 6 7 0.000000255 -0.000000058 -0.000000641 7 7 0.000000158 0.000000331 0.000001534 8 7 0.000000219 -0.000000835 0.000002711 9 7 -0.000000060 0.000001068 0.000000411 10 6 0.000000019 -0.000000099 -0.000000140 11 6 -0.000000063 -0.000000053 -0.000001101 12 6 0.000000143 -0.000000771 0.000000734 13 6 0.000000069 0.000000442 -0.000000318 14 6 -0.000000017 0.000000522 -0.000001671 15 6 -0.000000030 -0.000000608 -0.000000544 16 6 -0.000000179 -0.000000466 0.000000056 17 6 -0.000000072 0.000001127 0.000000006 18 6 -0.000000016 -0.000001016 -0.000000918 19 6 0.000000139 -0.000000129 -0.000000273 20 6 -0.000000192 0.000001312 0.000000053 21 6 -0.000000121 -0.000000486 0.000002125 22 6 0.000000094 -0.000001311 -0.000000831 23 6 -0.000000128 0.000000784 -0.000000559 24 6 0.000000106 -0.000000383 -0.000000444 25 6 -0.000000217 0.000000232 0.000002744 26 6 0.000000035 -0.000000749 -0.000000652 27 6 -0.000000033 0.000000523 -0.000000135 28 6 -0.000000090 -0.000000501 -0.000000285 29 6 -0.000000095 0.000000862 0.000000171 30 6 -0.000000051 0.000000426 -0.000000142 31 6 -0.000000001 0.000000898 0.000000197 32 1 0.000000065 -0.000000739 -0.000001218 33 1 0.000000108 -0.000000700 0.000000766 34 1 0.000000031 -0.000001336 0.000000494 35 1 -0.000000058 0.000001131 -0.000001354 36 1 -0.000000047 0.000000876 -0.000001664 37 1 -0.000000021 0.000000391 -0.000002268 38 1 -0.000000137 0.000000949 0.000000897 39 1 -0.000000136 0.000001604 0.000000160 40 1 0.000000011 -0.000000677 -0.000000519 41 1 -0.000000096 0.000002022 0.000000112 42 1 0.000000138 -0.000001439 0.000001589 43 1 0.000000140 -0.000002100 -0.000000918 44 1 -0.000000070 0.000000707 0.000003059 45 1 0.000000089 -0.000001496 -0.000000929 46 1 -0.000000059 0.000000896 0.000000006 47 1 0.000000105 -0.000000827 -0.000000514 48 1 -0.000000090 0.000001587 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000098 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= 4.14D-11 DEPred=-2.03D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.88908406D-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= 3.14411412D-03 Quartic linear search produced a step of -0.83741. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 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2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.602001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717588 2.594875 2 9 0 -3.548892 -0.960067 1.777142 3 9 0 -6.994211 -0.946783 -1.385149 4 8 0 -0.814726 0.224327 -1.276493 5 7 0 -2.100901 2.015150 0.698656 6 7 0 1.550642 -1.061464 0.252437 7 7 0 -1.835304 2.723433 -0.423111 8 7 0 -3.641108 3.568944 0.632045 9 7 0 8.615200 1.016011 -1.665461 10 6 0 -1.510280 -0.227867 -0.142800 11 6 0 -0.881167 -1.590431 0.278648 12 6 0 -1.349939 0.812076 0.993773 13 6 0 -2.997592 -0.431981 -0.467432 14 6 0 -0.814174 -2.562923 -0.903277 15 6 0 0.483997 -1.421565 0.894149 16 6 0 -3.942760 -0.784157 0.493859 17 6 0 -3.470346 -0.264281 -1.768848 18 6 0 2.651110 -0.991320 1.079930 19 6 0 -5.287148 -0.962672 0.219538 20 6 0 -4.810673 -0.434003 -2.097308 21 6 0 -3.184575 2.525715 1.303050 22 6 0 2.406358 -1.310033 2.386950 23 6 0 -5.698072 -0.780120 -1.091679 24 6 0 3.944753 -0.575509 0.504434 25 6 0 -2.785551 3.642725 -0.415861 26 6 0 5.143237 -0.716537 1.213980 27 6 0 3.977270 -0.024070 -0.781762 28 6 0 6.345936 -0.307035 0.661179 29 6 0 5.175253 0.386843 -1.344821 30 6 0 6.365635 0.248589 -0.623075 31 6 0 7.609862 0.672956 -1.200422 32 1 0 -1.538170 -2.008874 1.046703 33 1 0 -0.293312 1.071684 1.084154 34 1 0 -1.708894 0.423949 1.946049 35 1 0 -0.148193 -2.172059 -1.673106 36 1 0 -1.807151 -2.710108 -1.334739 37 1 0 -0.434978 -3.531409 -0.568720 38 1 0 -0.996045 1.174845 -1.371512 39 1 0 -2.754121 -0.000351 -2.537214 40 1 0 -5.985248 -1.232254 1.001546 41 1 0 -5.166306 -0.301470 -3.111719 42 1 0 -3.592578 2.113099 2.214391 43 1 0 3.089866 -1.315476 3.222840 44 1 0 -2.856042 4.391364 -1.191426 45 1 0 5.145775 -1.161716 2.202972 46 1 0 3.049068 0.078155 -1.331581 47 1 0 7.270711 -0.420674 1.215313 48 1 0 5.193831 0.815746 -2.340323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442560 0.000000 3 F 8.742514 4.676589 0.000000 4 O 4.605621 4.266514 6.290416 0.000000 5 N 5.066109 3.480190 6.087673 2.960153 0.000000 6 N 2.560480 5.323557 8.701111 3.096103 4.795668 7 N 5.960094 4.620137 6.403930 2.831142 1.352985 8 N 7.148117 4.672440 5.975296 4.776758 2.188824 9 N 9.352005 12.795372 15.734829 9.471091 11.019173 10 C 3.850975 2.894518 5.668666 1.404825 2.467389 11 C 2.836696 3.124036 6.368030 2.390863 3.829410 12 C 3.657730 2.930794 6.372649 2.405413 1.448594 13 C 5.008650 2.370848 4.132818 2.418724 2.855217 14 C 3.924685 4.151202 6.406010 2.812126 5.018028 15 C 1.746906 4.154137 7.832254 3.017835 4.304757 16 C 5.227056 1.353844 3.587265 3.733066 3.357157 17 C 6.243284 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239160 9.955441 4.363777 5.636120 19 C 6.532840 2.334024 2.342934 4.863089 4.387385 20 C 7.389351 4.108552 2.353286 4.132157 4.599851 21 C 5.930221 3.536688 5.813603 4.191254 1.341758 22 C 1.716892 5.996611 10.135648 5.113752 5.850006 23 C 7.487801 3.589079 1.339357 4.989002 4.894739 24 C 3.983821 7.610676 11.107173 5.144325 6.580211 25 C 7.092854 5.155351 6.302057 4.038599 2.088036 26 C 4.711250 8.713757 12.414754 6.525719 7.759202 27 C 4.967388 8.004199 11.026734 4.823866 6.579835 28 C 6.084898 9.978951 13.511338 7.437204 8.760309 29 C 6.286412 9.363308 12.242387 5.992573 7.731081 30 C 6.763060 10.272280 13.434848 7.210071 8.749283 31 C 8.194840 11.664066 14.694781 8.436867 9.985334 32 H 2.779299 2.382550 6.067151 3.302696 4.078060 33 H 3.339768 3.899621 7.421167 2.561746 2.075119 34 H 3.325800 2.308597 6.396120 3.350248 2.059509 35 H 4.385401 4.993786 6.960760 2.518777 5.193366 36 H 4.793112 3.972419 5.478818 3.098259 5.152577 37 H 3.834857 4.670261 7.097210 3.840665 5.928395 38 H 5.210805 4.581365 6.362349 0.972311 2.492473 39 H 6.448021 4.490700 4.494591 2.324037 3.867790 40 H 6.939648 2.571277 2.606877 5.834843 5.072034 41 H 8.342159 5.191410 2.595902 4.751922 5.411321 42 H 5.804342 3.104422 5.821569 4.844604 2.128884 43 H 2.454333 6.803636 11.093155 6.153115 6.663981 44 H 8.041772 6.158754 6.757054 4.640948 3.128744 45 H 4.446548 8.707424 12.660966 7.039557 8.054177 46 H 4.890841 7.367167 10.095584 3.866951 5.864810 47 H 6.788566 10.847600 14.509555 8.485247 9.696767 48 H 7.106885 9.825591 12.351810 6.130601 7.992940 6 7 8 9 10 6 N 0.000000 7 N 5.123127 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609351 10.661696 12.728437 0.000000 10 C 3.196926 2.982346 4.422284 10.314605 0.000000 11 C 2.488812 4.473507 5.861853 10.037634 1.558840 12 C 3.531728 2.428255 3.602864 10.315867 1.548867 13 C 4.647676 3.362962 4.198853 11.763881 1.535951 14 C 3.030249 5.405443 6.924490 10.114484 2.552523 15 C 1.295839 4.929030 6.479998 8.866220 2.545057 16 C 5.505692 4.193494 4.365728 12.868785 2.575219 17 C 5.470961 3.662076 4.526264 12.153611 2.547002 18 C 1.378657 6.015516 7.783870 6.865633 4.403986 19 C 6.838582 5.090736 4.838921 14.168404 3.864707 20 C 6.810384 4.650285 4.984058 13.510851 3.841248 21 C 6.032737 2.199831 1.321740 12.260748 3.532133 22 C 2.313047 6.492841 7.965925 7.770601 4.786520 23 C 7.377646 5.257646 5.110448 14.436934 4.329314 24 C 2.455896 6.719555 8.645118 5.390218 5.504284 25 C 6.432619 1.322165 1.354817 11.765979 4.084405 26 C 3.735007 7.950691 9.791257 4.831918 6.808005 27 C 2.834481 6.439209 8.540977 4.834572 5.528382 28 C 4.871456 8.791593 10.712848 3.509026 7.897644 29 C 4.217420 7.446954 9.579249 3.511680 6.820489 30 C 5.066253 8.568561 10.617674 2.595390 7.904916 31 C 6.467855 9.696382 11.761335 1.159592 9.225347 32 H 3.327041 4.964209 5.975479 10.936027 2.141888 33 H 2.939768 2.716222 4.201007 9.323361 2.162235 34 H 3.962240 3.304016 3.918042 10.953559 2.197180 35 H 2.797709 5.326788 7.104456 9.325283 2.824358 36 H 4.063487 5.509557 6.830676 11.073335 2.769543 37 H 3.273777 6.411331 7.882647 10.187619 3.500153 38 H 3.758178 2.000486 4.091737 9.617051 1.934366 39 H 5.238234 3.568284 4.854979 11.447899 2.707789 40 H 7.574957 5.907550 5.355654 15.011353 4.726909 41 H 7.550663 5.241586 5.596615 13.919674 4.710247 42 H 6.354512 3.227528 2.150735 12.856388 3.920770 43 H 3.355149 7.339144 8.710671 7.736966 5.802738 44 H 7.157998 2.101002 2.148895 11.966918 4.924225 45 H 4.091408 8.409884 10.102290 5.634197 7.118833 46 H 2.460310 5.628490 7.797429 5.654456 4.721705 47 H 5.835832 9.771865 11.632930 3.488635 8.887488 48 H 4.849655 7.531514 9.719631 3.493038 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173286 3.085546 1.393359 3.860576 4.490289 17 C 3.557354 3.645099 1.394742 3.617764 4.905883 18 C 3.671235 4.389539 5.883453 4.290832 2.217207 19 C 4.450870 4.387571 2.448597 4.881496 5.828532 20 C 4.735347 4.804599 2.437983 4.682949 6.160975 21 C 4.826774 2.529446 3.452178 6.031659 5.404317 22 C 3.915531 4.533658 6.174233 4.771494 2.436466 23 C 5.073162 5.078431 2.793471 5.202532 6.524794 24 C 4.936654 5.495326 7.011510 5.345919 3.583926 25 C 5.612036 3.472841 4.080545 6.529469 6.168720 26 C 6.158894 6.674315 8.317524 6.586551 4.723121 27 C 5.213671 5.677220 6.993847 5.423880 4.118815 28 C 7.350133 7.783927 9.412273 7.668359 5.971498 29 C 6.574610 6.944637 8.260489 6.690988 5.503746 30 C 7.530686 7.903278 9.389218 7.715748 6.299607 31 C 8.911124 9.225610 10.690006 9.029041 7.717007 32 H 1.093918 2.827719 2.628519 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175110 2.618511 34 H 2.742824 1.089183 2.866748 4.223811 3.053062 35 H 2.164460 4.178696 3.549732 1.090386 2.748400 36 H 2.171207 4.246975 2.712791 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222263 2.418970 2.721294 3.771370 3.750345 39 H 3.737030 3.885825 2.128282 3.605540 4.927424 40 H 5.167448 5.066107 3.424095 5.669130 6.472905 41 H 5.614127 5.714867 3.422368 5.378888 7.016232 42 H 4.981464 2.865658 3.744811 6.269335 5.554759 43 H 4.951057 5.404358 7.173271 5.815711 3.496371 44 H 6.468626 4.455866 4.879432 7.253575 7.021085 45 H 6.341202 6.895819 8.601046 6.865359 4.848991 46 H 4.563306 5.029630 6.129363 4.699295 3.712496 47 H 8.288474 8.711163 10.405278 8.628037 6.867636 48 H 7.039481 7.344191 8.494937 7.041067 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623105 6.790902 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490686 4.159603 6.817224 4.214695 4.792343 22 C 6.646175 7.273232 1.367401 8.000523 8.541752 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761982 1.475671 9.244406 9.134909 25 C 4.665191 4.190968 7.298565 5.279337 4.852638 26 C 9.114740 9.126643 2.510811 10.480573 10.494035 27 C 8.058028 7.516583 2.481969 9.365523 8.895316 28 C 10.301112 10.112678 3.780918 11.659912 11.493272 29 C 9.374975 8.680446 3.761655 10.664438 10.047823 30 C 10.420034 9.915763 4.270280 11.745829 11.293766 31 C 11.766768 11.134295 5.706052 13.077630 12.501977 32 H 2.754564 3.834611 4.311216 3.979142 4.803572 33 H 4.136553 4.474145 3.595222 5.461187 5.726722 34 H 2.925497 4.168553 4.665060 4.208023 5.167770 35 H 4.584839 3.832165 4.099933 5.608349 4.993947 36 H 3.407915 2.989438 5.353592 4.192814 3.844907 37 H 4.580503 4.618214 4.323660 5.546469 5.574694 38 H 4.000054 2.889831 4.899345 5.051137 4.203160 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387764 4.640374 7.064564 4.038733 5.153856 43 H 7.562239 8.310135 2.211255 8.906101 9.565536 44 H 5.550419 4.731364 8.028765 6.047048 5.284445 45 H 9.255543 9.529863 2.741097 10.621652 10.869812 46 H 7.277463 6.543029 2.667870 8.542938 7.913543 47 H 11.242533 11.148990 4.656681 12.608931 12.527309 48 H 9.698947 8.749914 4.629152 10.934650 10.085188 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 4.793844 8.835353 0.000000 24 C 7.815542 2.539696 9.776171 0.000000 25 C 2.088441 7.703342 5.338639 7.996089 0.000000 26 C 8.937146 3.036215 11.083956 1.399896 9.193760 27 C 7.882884 3.763271 9.709784 1.399801 7.701624 28 C 9.963288 4.416398 12.180084 2.421224 10.007231 29 C 9.026224 4.946947 10.938697 2.420743 8.650904 30 C 10.005087 5.212046 12.116553 2.794831 9.762546 31 C 11.234765 6.624042 13.387470 4.230629 10.839727 32 H 4.831031 4.224209 4.836042 5.693069 5.969559 33 H 3.243690 3.828585 6.113498 4.583723 3.882210 34 H 2.647358 4.487358 5.156657 5.919535 4.135012 35 H 6.336103 4.873692 5.751236 4.903352 6.507537 36 H 6.022381 5.793517 4.350081 6.404957 6.493080 37 H 6.910323 4.663013 5.961815 5.391757 7.550945 38 H 3.710498 5.645972 5.099927 5.567261 3.194689 39 H 4.616701 7.252117 3.371122 7.379521 4.215819 40 H 4.696489 8.505554 2.160668 9.964104 6.001044 41 H 5.604499 9.412640 2.142998 9.806276 5.337820 42 H 1.080399 6.909041 4.871746 8.183149 3.147900 43 H 7.603219 1.079780 9.804567 2.944167 8.505553 44 H 3.132250 8.544212 5.901807 8.590494 1.080246 45 H 9.154329 2.749591 11.339725 2.161278 9.635708 46 H 7.196536 4.020898 8.792420 2.144873 6.898368 47 H 10.862868 5.081892 13.177282 3.404603 10.968152 48 H 9.294936 5.885241 11.078784 3.404178 8.681354 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807298 6.140262 8.074900 7.518570 8.387755 33 H 5.724565 4.787503 6.794070 6.022801 6.923416 34 H 6.984864 6.322510 8.189354 7.630379 8.475209 35 H 6.201051 4.735799 7.148490 5.915643 7.027948 36 H 7.666693 6.401571 8.731053 7.638401 8.720939 37 H 6.497538 5.640456 7.608550 6.886924 7.780724 38 H 6.924801 5.149666 7.760959 6.221461 7.457375 39 H 8.772265 6.956565 9.650638 8.027870 9.321794 40 H 11.142454 10.192726 12.370529 11.518842 12.544983 41 H 11.187967 9.439842 12.114722 10.513969 11.810232 42 H 9.236998 8.417068 10.346187 9.618879 10.521104 43 H 2.934379 4.300239 4.263925 5.301911 5.288480 44 H 9.791072 8.146044 10.496833 8.975602 10.125460 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236408 3.322787 0.000000 34 H 9.838775 2.599346 1.779409 0.000000 35 H 8.276772 3.058763 4.259743 4.719462 0.000000 36 H 10.007162 2.497068 4.737584 4.538231 1.776550 37 H 9.099185 2.478858 4.892906 4.857137 1.774753 38 H 8.622227 4.034568 2.556321 3.475372 3.465772 39 H 10.471508 4.284527 4.507677 4.623005 3.500551 40 H 13.903435 4.514608 6.141099 4.682126 6.489084 41 H 12.955038 5.776770 6.575483 6.169355 5.545283 42 H 11.799560 4.751289 3.639662 2.544307 6.733424 43 H 6.629440 5.160919 4.660300 5.261548 5.932036 44 H 11.106835 6.907175 4.771387 5.186528 7.116388 45 H 4.584848 6.835916 5.985273 7.040371 6.638589 46 H 4.601285 5.572673 4.241978 5.787973 3.924612 47 H 2.673355 8.952497 7.710952 9.048794 8.151715 48 H 2.675251 8.047998 6.473120 8.134747 6.157059 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807089 0.000000 39 H 3.112151 4.660662 2.414700 0.000000 40 H 5.009868 6.209457 6.026416 4.947787 0.000000 41 H 4.499235 6.267760 4.753830 2.497872 4.296042 42 H 6.248792 7.041066 4.525595 5.267583 4.288035 43 H 6.833542 5.631235 6.633584 8.310232 9.343381 44 H 7.179945 8.307807 3.719948 4.594419 6.798980 45 H 7.953370 6.666522 7.480535 9.285821 11.195896 46 H 5.599757 5.074395 4.191332 5.927623 9.422289 47 H 9.703188 8.499241 8.807758 10.712394 13.282501 48 H 7.902948 7.329381 6.275517 7.992166 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055923 0.000000 43 H 10.455583 7.578070 0.000000 44 H 5.572031 4.163240 9.349203 0.000000 45 H 11.632926 9.331847 2.300117 10.314442 0.000000 46 H 8.414593 7.799127 4.763048 7.313942 4.292613 47 H 13.168782 11.199519 4.723379 11.467312 2.457635 48 H 10.448715 9.981459 6.318035 8.882875 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832949 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519664002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097922142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000002 -0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3367 444. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2438 950. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000045 -0.000001679 -0.000001101 2 9 0.000000089 -0.000001150 -0.000000355 3 9 -0.000000026 0.000000893 -0.000000255 4 8 -0.000000082 0.000000783 0.000000230 5 7 0.000000094 -0.000000426 0.000001677 6 7 0.000000127 -0.000000226 -0.000000680 7 7 -0.000000034 0.000000256 0.000001615 8 7 0.000000255 -0.000000554 0.000002701 9 7 -0.000000161 0.000001085 0.000000507 10 6 0.000000052 0.000000032 -0.000000066 11 6 0.000000055 -0.000000184 -0.000001025 12 6 0.000000080 -0.000000833 0.000000626 13 6 0.000000056 0.000000291 -0.000000124 14 6 -0.000000051 0.000000607 -0.000001620 15 6 0.000000048 -0.000000601 -0.000000856 16 6 -0.000000051 -0.000000430 -0.000000207 17 6 -0.000000140 0.000001193 -0.000000050 18 6 0.000000034 -0.000000629 -0.000000749 19 6 -0.000000071 -0.000000110 -0.000000396 20 6 -0.000000118 0.000001310 0.000000006 21 6 -0.000000173 -0.000000608 0.000001871 22 6 0.000000143 -0.000001676 -0.000000990 23 6 0.000000006 0.000000740 -0.000000312 24 6 0.000000031 -0.000000361 -0.000000467 25 6 -0.000000252 0.000000181 0.000002666 26 6 -0.000000106 -0.000000817 -0.000000670 27 6 -0.000000060 0.000000451 -0.000000005 28 6 -0.000000032 -0.000000584 -0.000000171 29 6 -0.000000321 0.000000934 0.000000034 30 6 -0.000000200 0.000000384 0.000000057 31 6 0.000000489 0.000000985 -0.000000107 32 1 0.000000045 -0.000000743 -0.000001157 33 1 0.000000125 -0.000000761 0.000000750 34 1 0.000000058 -0.000001295 0.000000503 35 1 -0.000000062 0.000001108 -0.000001380 36 1 -0.000000049 0.000000862 -0.000001669 37 1 -0.000000003 0.000000369 -0.000002280 38 1 -0.000000049 0.000000935 0.000000964 39 1 -0.000000091 0.000001611 0.000000159 40 1 0.000000054 -0.000000663 -0.000000499 41 1 -0.000000095 0.000002007 0.000000101 42 1 0.000000167 -0.000001456 0.000001629 43 1 0.000000135 -0.000002166 -0.000000924 44 1 -0.000000095 0.000000716 0.000003092 45 1 0.000000114 -0.000001499 -0.000000936 46 1 -0.000000050 0.000000923 -0.000000000 47 1 0.000000140 -0.000000833 -0.000000505 48 1 -0.000000067 0.000001629 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000127 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= -3.37D-11 DEPred=-4.60D-11 R= 7.31D-01 Trust test= 7.31D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.18812416D-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= 3.14411411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84781 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 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1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87566 A21 1.93313 -0.00000 0.00000 -0.00000 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0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00001 0.00001 -3.12284 D87 3.13062 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93289 0.00000 0.00000 0.00003 0.00003 -2.93287 D90 0.21053 0.00000 0.00000 0.00003 0.00003 0.21056 D91 0.22428 0.00000 0.00000 0.00003 0.00003 0.22431 D92 -2.91548 0.00000 0.00000 0.00003 0.00003 -2.91545 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-8.310908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751540 -1.717614 2.594849 2 9 0 -3.548868 -0.959986 1.777163 3 9 0 -6.994230 -0.946769 -1.385081 4 8 0 -0.814738 0.224312 -1.276539 5 7 0 -2.100884 2.015151 0.698627 6 7 0 1.550643 -1.061468 0.252423 7 7 0 -1.835360 2.723404 -0.423176 8 7 0 -3.641100 3.568938 0.632072 9 7 0 8.615217 1.016047 -1.665388 10 6 0 -1.510275 -0.227869 -0.142831 11 6 0 -0.881167 -1.590434 0.278618 12 6 0 -1.349903 0.812085 0.993729 13 6 0 -2.997594 -0.431977 -0.467436 14 6 0 -0.814174 -2.562926 -0.903306 15 6 0 0.483994 -1.421575 0.894126 16 6 0 -3.942753 -0.784113 0.493880 17 6 0 -3.470364 -0.264317 -1.768852 18 6 0 2.651107 -0.991333 1.079922 19 6 0 -5.287146 -0.962622 0.219583 20 6 0 -4.810697 -0.434038 -2.097288 21 6 0 -3.184519 2.525730 1.303076 22 6 0 2.406347 -1.310055 2.386939 23 6 0 -5.698086 -0.780110 -1.091635 24 6 0 3.944753 -0.575515 0.504440 25 6 0 -2.785610 3.642694 -0.415890 26 6 0 5.143235 -0.716579 1.213982 27 6 0 3.977276 -0.024030 -0.781737 28 6 0 6.345938 -0.307067 0.661197 29 6 0 5.175263 0.386894 -1.344779 30 6 0 6.365643 0.248604 -0.623036 31 6 0 7.609874 0.672983 -1.200365 32 1 0 -1.538174 -2.008875 1.046671 33 1 0 -0.293273 1.071697 1.084069 34 1 0 -1.708823 0.423966 1.946021 35 1 0 -0.148186 -2.172066 -1.673132 36 1 0 -1.807149 -2.710105 -1.334775 37 1 0 -0.434985 -3.531415 -0.568747 38 1 0 -0.996080 1.174823 -1.371577 39 1 0 -2.754146 -0.000421 -2.537236 40 1 0 -5.985240 -1.232169 1.001609 41 1 0 -5.166341 -0.301537 -3.111699 42 1 0 -3.592464 2.113137 2.214455 43 1 0 3.089850 -1.315501 3.222833 44 1 0 -2.856154 4.391310 -1.191472 45 1 0 5.145768 -1.161796 2.202956 46 1 0 3.049075 0.078223 -1.331552 47 1 0 7.270712 -0.420734 1.215328 48 1 0 5.193845 0.815835 -2.340265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442535 0.000000 3 F 8.742482 4.676589 0.000000 4 O 4.605643 4.266512 6.290416 0.000000 5 N 5.066115 3.480135 6.087664 2.960162 0.000000 6 N 2.560480 5.323547 8.701117 3.096124 4.795658 7 N 5.960132 4.620061 6.403856 2.831142 1.352985 8 N 7.148106 4.672354 5.975283 4.776782 2.188824 9 N 9.352003 12.795344 15.734868 9.471120 11.019147 10 C 3.850979 2.894517 5.668665 1.404826 2.467389 11 C 2.836694 3.124057 6.368025 2.390864 3.829408 12 C 3.657735 2.930776 6.372655 2.405410 1.448595 13 C 5.008638 2.370848 4.132818 2.418724 2.855211 14 C 3.924679 4.151251 6.406026 2.812116 5.018028 15 C 1.746905 4.154130 7.832246 3.017853 4.304754 16 C 5.227033 1.353843 3.587264 3.733066 3.357124 17 C 6.243270 3.614462 3.609800 2.744718 3.627658 18 C 2.535911 6.239136 9.955438 4.363803 5.636111 19 C 6.532811 2.334024 2.342933 4.863088 4.387355 20 C 7.389330 4.108553 2.353286 4.132159 4.599865 21 C 5.930195 3.536625 5.813634 4.191278 1.341758 22 C 1.716892 5.996580 10.135629 5.113780 5.850002 23 C 7.487774 3.589080 1.339356 4.989002 4.894730 24 C 3.983820 7.610651 11.107182 5.144353 6.580197 25 C 7.092875 5.155260 6.301983 4.038613 2.088036 26 C 4.711248 8.713729 12.414756 6.525750 7.759201 27 C 4.967387 8.004175 11.026759 4.823888 6.579799 28 C 6.084895 9.978922 13.511350 7.437235 8.760302 29 C 6.286410 9.363283 12.242420 5.992595 7.731044 30 C 6.763058 10.272253 13.434874 7.210099 8.749260 31 C 8.194838 11.664039 14.694815 8.436895 9.985310 32 H 2.779294 2.382578 6.067128 3.302695 4.078059 33 H 3.339812 3.899617 7.421168 2.561730 2.075122 34 H 3.325767 2.308593 6.396146 3.350246 2.059508 35 H 4.385396 4.993827 6.960794 2.518770 5.193367 36 H 4.793107 3.972488 5.478841 3.098237 5.152577 37 H 3.834848 4.670312 7.097217 3.840659 5.928394 38 H 5.210845 4.581343 6.362322 0.972311 2.492487 39 H 6.448014 4.490700 4.494592 2.324040 3.867828 40 H 6.939616 2.571279 2.606876 5.834842 5.071993 41 H 8.342139 5.191411 2.595903 4.751924 5.411345 42 H 5.804285 3.104385 5.821657 4.844633 2.128884 43 H 2.454334 6.803597 11.093129 6.153144 6.663976 44 H 8.041806 6.158653 6.756940 4.640958 3.128744 45 H 4.446544 8.707395 12.660956 7.039589 8.054189 46 H 4.890841 7.367146 10.095616 3.866965 5.864759 47 H 6.788563 10.847570 14.509563 8.485281 9.696769 48 H 7.106884 9.825568 12.351856 6.130618 7.992890 6 7 8 9 10 6 N 0.000000 7 N 5.123154 0.000000 8 N 6.966993 2.255919 0.000000 9 N 7.609354 10.661741 12.728428 0.000000 10 C 3.196926 2.982330 4.422288 10.314607 0.000000 11 C 2.488813 4.473500 5.861850 10.037640 1.558840 12 C 3.531700 2.428257 3.602863 10.315819 1.548868 13 C 4.647679 3.362913 4.198850 11.763897 1.535951 14 C 3.030255 5.405427 6.924497 10.114506 2.552523 15 C 1.295840 4.929052 6.479992 8.866223 2.545059 16 C 5.505691 4.193420 4.365678 12.868785 2.575219 17 C 5.470970 3.662043 4.526304 12.153654 2.547002 18 C 1.378656 6.015560 7.783862 6.865633 4.403987 19 C 6.838582 5.090654 4.838869 14.168414 3.864706 20 C 6.810393 4.650239 4.984093 13.510901 3.841249 21 C 6.032713 2.199831 1.321740 12.260698 3.532145 22 C 2.313047 6.492890 7.965912 7.770597 4.786522 23 C 7.377651 5.257576 5.110438 14.436967 4.329314 24 C 2.455896 6.719602 8.645111 5.390219 5.504285 25 C 6.432641 1.322165 1.354816 11.766027 4.084397 26 C 3.735004 7.950758 9.791262 4.831917 6.808008 27 C 2.834486 6.439231 8.540955 4.834574 5.528378 28 C 4.871455 8.791659 10.712852 3.509025 7.897647 29 C 4.217425 7.446977 9.579227 3.511682 6.820486 30 C 5.066255 8.568607 10.617665 2.595391 7.904917 31 C 6.467859 9.696427 11.761326 1.159592 9.225348 32 H 3.327041 4.964196 5.975466 10.936031 2.141886 33 H 2.939737 2.716240 4.201007 9.323294 2.162233 34 H 3.962185 3.304017 3.918036 10.953476 2.197183 35 H 2.797715 5.326779 7.104473 9.325308 2.824360 36 H 4.063492 5.509522 6.830684 11.073357 2.769541 37 H 3.273786 6.411319 7.882649 10.187649 3.500153 38 H 3.758214 2.000490 4.091763 9.617098 1.934363 39 H 5.238246 3.568282 4.855052 11.447958 2.707789 40 H 7.574956 5.907460 5.355575 15.011352 4.726909 41 H 7.550675 5.241551 5.596674 13.919742 4.710247 42 H 6.354466 3.227529 2.150734 12.856294 3.920793 43 H 3.355149 7.339199 8.710653 7.736957 5.802740 44 H 7.158036 2.101002 2.148895 11.967012 4.924211 45 H 4.091402 8.409964 10.102305 5.634197 7.118837 46 H 2.460319 5.628484 7.797394 5.654459 4.721697 47 H 5.835830 9.771942 11.632941 3.488633 8.887493 48 H 4.849661 7.531519 9.719600 3.493040 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525447 2.529344 0.000000 14 C 1.532049 3.908509 3.081924 0.000000 15 C 1.506994 2.891771 3.867120 2.493730 0.000000 16 C 3.173295 3.085541 1.393360 3.860611 4.490284 17 C 3.557339 3.645112 1.394742 3.617750 4.905879 18 C 3.671235 4.389513 5.883453 4.290835 2.217206 19 C 4.450874 4.387569 2.448596 4.881530 5.828525 20 C 4.735334 4.804612 2.437983 4.682943 6.160970 21 C 4.826775 2.529445 3.452200 6.031673 5.404299 22 C 3.915531 4.533644 6.174226 4.771494 2.436466 23 C 5.073158 5.078437 2.793470 5.202548 6.524787 24 C 4.936655 5.495291 7.011515 5.345927 3.583926 25 C 5.612030 3.472842 4.080507 6.529461 6.168734 26 C 6.158891 6.674291 8.317527 6.586549 4.723118 27 C 5.213678 5.677165 6.993856 5.423906 4.118818 28 C 7.350132 7.783897 9.412280 7.668362 5.971496 29 C 6.574617 6.944580 8.260501 6.691015 5.503749 30 C 7.530690 7.903233 9.389229 7.715764 6.299609 31 C 8.911130 9.225563 10.690019 9.029061 7.717009 32 H 1.093918 2.827731 2.628504 2.152571 2.111245 33 H 2.842765 1.091800 3.461439 4.175103 2.618516 34 H 2.742819 1.089183 2.866766 4.223812 3.053024 35 H 2.164459 4.178687 3.549752 1.090386 2.748400 36 H 2.171207 4.246978 2.712804 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726893 38 H 3.222266 2.418975 2.721275 3.771357 3.750376 39 H 3.737008 3.885843 2.128281 3.605503 4.927421 40 H 5.167459 5.066101 3.424095 5.669175 6.472899 41 H 5.614110 5.714883 3.422368 5.378870 7.016225 42 H 4.981470 2.865657 3.744865 6.269362 5.554725 43 H 4.951057 5.404344 7.173261 5.815711 3.496371 44 H 6.468617 4.455867 4.879378 7.253559 7.021108 45 H 6.341195 6.895808 8.601045 6.865343 4.848984 46 H 4.563317 5.029562 6.129373 4.699335 3.712503 47 H 8.288471 8.711140 10.405284 8.628034 6.867634 48 H 7.039492 7.344125 8.494952 7.041105 6.135958 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623094 6.790910 0.000000 19 C 1.383653 2.782481 7.984789 0.000000 20 C 2.755001 1.390384 8.129191 2.423695 0.000000 21 C 3.490670 4.159665 6.817189 4.214688 4.792406 22 C 6.646154 7.273231 1.367401 8.000498 8.541746 23 C 2.365390 2.384829 8.629559 1.386173 1.385122 24 C 7.890271 7.762001 1.475671 9.244401 9.134928 25 C 4.665113 4.190958 7.298599 5.279246 4.852609 26 C 9.114729 9.126660 2.510809 10.480563 10.494050 27 C 8.058026 7.516613 2.481969 9.365527 8.895349 28 C 10.301103 10.112702 3.780917 11.659906 11.493297 29 C 9.374974 8.680482 3.761655 10.664446 10.047865 30 C 10.420030 9.915796 4.270280 11.745831 11.293803 31 C 11.766766 11.134334 5.706052 13.077637 12.502022 32 H 2.754564 3.834581 4.311214 3.979134 4.803541 33 H 4.136551 4.474147 3.595203 5.461186 5.726726 34 H 2.925510 4.168578 4.664996 4.208041 5.167799 35 H 4.584876 3.832171 4.099936 5.608389 4.993962 36 H 3.407965 2.989412 5.353595 4.192863 3.844894 37 H 4.580533 4.618193 4.323666 5.546497 5.574678 38 H 4.000030 2.889815 4.899393 5.051110 4.203141 39 H 3.348824 1.083062 6.578943 3.865485 2.147319 40 H 2.151812 3.864814 8.640059 1.082384 3.408772 41 H 3.838000 2.163554 8.897078 3.398392 1.083083 42 H 3.387792 4.640466 7.064495 4.038781 5.153961 43 H 7.562213 8.310133 2.211255 8.906070 9.565527 44 H 5.550325 4.731330 8.028823 6.046932 5.284384 45 H 9.255528 9.529871 2.741094 10.621635 10.869817 46 H 7.277464 6.543061 2.667871 8.542948 7.913581 47 H 11.242523 11.149014 4.656681 12.608923 12.527332 48 H 9.698950 8.749958 4.629152 10.934665 10.085241 21 22 23 24 25 21 C 0.000000 22 C 6.866279 0.000000 23 C 4.793875 8.835336 0.000000 24 C 7.815502 2.539694 9.776178 0.000000 25 C 2.088440 7.703375 5.338571 7.996129 0.000000 26 C 8.937113 3.036214 11.083959 1.399895 9.193820 27 C 7.882831 3.763268 9.709805 1.399801 7.701644 28 C 9.963251 4.416395 12.180095 2.421224 10.007292 29 C 9.026169 4.946943 10.938725 2.420742 8.650929 30 C 10.005039 5.212043 12.116575 2.794831 9.762591 31 C 11.234715 6.624039 13.387498 4.230629 10.839773 32 H 4.831029 4.224206 4.836020 5.693068 5.969541 33 H 3.243684 3.828598 6.113500 4.583682 3.882222 34 H 2.647351 4.487300 5.156683 5.919463 4.135010 35 H 6.336120 4.873692 5.751267 4.903361 6.507541 36 H 6.022406 5.793517 4.350102 6.404964 6.493057 37 H 6.910330 4.663013 5.961822 5.391770 7.550936 38 H 3.710524 5.646023 5.099901 5.567311 3.194705 39 H 4.616780 7.252126 3.371122 7.379551 4.215849 40 H 4.696459 8.505524 2.160668 9.964092 6.000935 41 H 5.604578 9.412637 2.142998 9.806302 5.337811 42 H 1.080399 6.908961 4.871832 8.183071 3.147900 43 H 7.603173 1.079780 9.804545 2.944164 8.505588 44 H 3.132249 8.544268 5.901705 8.590565 1.080246 45 H 9.154306 2.749592 11.339717 2.161278 9.635779 46 H 7.196475 4.020894 8.792447 2.144873 6.898365 47 H 10.862837 5.081891 13.177290 3.404603 10.968224 48 H 9.294873 5.885237 11.078821 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807294 6.140267 8.074897 7.518576 8.387756 33 H 5.724546 4.787424 6.794037 6.022719 6.923355 34 H 6.984799 6.322427 8.189283 7.630293 8.475128 35 H 6.201048 4.735829 7.148494 5.915674 7.027966 36 H 7.666690 6.401595 8.731055 7.638428 8.720955 37 H 6.497535 5.640493 7.608555 6.886962 7.780747 38 H 6.924861 5.149701 7.761018 6.221497 7.457423 39 H 8.772294 6.956606 9.650675 8.027919 9.321841 40 H 11.142436 10.192725 12.370515 11.518842 12.544978 41 H 11.187991 9.439887 12.114758 10.514025 11.810282 42 H 9.236919 8.416983 10.346103 9.618789 10.521014 43 H 2.934379 4.300232 4.263921 5.301902 5.288473 44 H 9.791168 8.146096 10.496935 8.975662 10.125546 45 H 1.084572 3.401217 2.132603 3.871142 3.385788 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871998 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236343 3.322815 0.000000 34 H 9.838693 2.599359 1.779409 0.000000 35 H 8.276794 3.058762 4.259719 4.719453 0.000000 36 H 10.007182 2.497070 4.737579 4.538248 1.776550 37 H 9.099212 2.478857 4.892905 4.857135 1.774753 38 H 8.622274 4.034566 2.556320 3.475377 3.465765 39 H 10.471562 4.284492 4.507680 4.623029 3.500535 40 H 13.903432 4.514609 6.141098 4.682141 6.489132 41 H 12.955098 5.776733 6.575487 6.169386 5.545290 42 H 11.799467 4.751296 3.639648 2.544300 6.733450 43 H 6.629432 5.160916 4.660316 5.261488 5.932036 44 H 11.106925 6.907150 4.771402 5.186526 7.116389 45 H 4.584849 6.835906 5.985279 7.040317 6.638573 46 H 4.601287 5.572681 4.241875 5.787885 3.924659 47 H 2.673354 8.952492 7.710931 9.048728 8.151712 48 H 2.675252 8.048006 6.473020 8.134656 6.157103 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968861 4.807082 0.000000 39 H 3.112090 4.660619 2.414696 0.000000 40 H 5.009932 6.209499 6.026387 4.947787 0.000000 41 H 4.499204 6.267731 4.753814 2.497872 4.296041 42 H 6.248843 7.041083 4.525624 5.267682 4.288058 43 H 6.833543 5.631236 6.633637 8.310241 9.343342 44 H 7.179906 8.307792 3.719960 4.594430 6.798845 45 H 7.953355 6.666501 7.480599 9.285841 11.195870 46 H 5.599794 5.074448 4.191349 5.927666 9.422293 47 H 9.703186 8.499237 8.807822 10.712431 13.282484 48 H 7.902986 7.329433 6.275540 7.992223 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.056042 0.000000 43 H 10.455578 7.577976 0.000000 44 H 5.571987 4.163240 9.349265 0.000000 45 H 11.632936 9.331775 2.300124 10.314548 0.000000 46 H 8.414642 7.799044 4.763040 7.313965 4.292612 47 H 13.168814 11.199436 4.723377 11.467427 2.457636 48 H 10.448784 9.981368 6.318025 8.882918 4.955219 46 47 48 46 H 0.000000 47 H 4.955581 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832973 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530719818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108977414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000002 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2408 774. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2435 933. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 5 cycles NFock= 5 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 0.000000147 -0.000001486 -0.000000722 2 9 0.000000218 -0.000001282 -0.000000354 3 9 -0.000000145 0.000000892 -0.000000359 4 8 -0.000000357 0.000000782 0.000000096 5 7 0.000000058 -0.000000434 0.000001726 6 7 -0.000000332 -0.000000360 -0.000000798 7 7 -0.000000001 0.000000375 0.000002200 8 7 0.000000055 -0.000000130 0.000002810 9 7 0.000000014 0.000001198 0.000000348 10 6 0.000000147 0.000000304 -0.000000061 11 6 0.000000208 -0.000000597 -0.000000652 12 6 -0.000000031 -0.000000734 0.000000553 13 6 -0.000000015 0.000000164 0.000000296 14 6 -0.000000060 0.000000719 -0.000001507 15 6 0.000000084 -0.000000530 -0.000001518 16 6 0.000000236 -0.000000154 -0.000000672 17 6 -0.000000287 0.000001156 -0.000000234 18 6 0.000000240 -0.000000250 -0.000000416 19 6 -0.000000301 -0.000000247 -0.000000508 20 6 0.000000186 0.000001445 -0.000000088 21 6 -0.000000238 -0.000001063 0.000001503 22 6 0.000000069 -0.000002001 -0.000001062 23 6 0.000000034 0.000000605 0.000000145 24 6 -0.000000116 -0.000000286 -0.000000463 25 6 -0.000000024 0.000000063 0.000002326 26 6 0.000000007 -0.000000909 -0.000000572 27 6 0.000000058 0.000000494 -0.000000056 28 6 0.000000235 -0.000000319 -0.000000585 29 6 0.000000041 0.000000951 0.000000018 30 6 -0.000000029 0.000000426 0.000000099 31 6 -0.000000286 0.000000622 0.000000275 32 1 -0.000000045 -0.000000691 -0.000001157 33 1 0.000000068 -0.000000785 0.000000831 34 1 0.000000090 -0.000001334 0.000000419 35 1 -0.000000073 0.000001050 -0.000001406 36 1 -0.000000040 0.000000866 -0.000001673 37 1 -0.000000008 0.000000344 -0.000002275 38 1 0.000000022 0.000000898 0.000000859 39 1 0.000000008 0.000001763 0.000000236 40 1 0.000000102 -0.000000710 -0.000000471 41 1 -0.000000135 0.000002048 0.000000079 42 1 0.000000154 -0.000001580 0.000001570 43 1 0.000000144 -0.000002257 -0.000000928 44 1 -0.000000029 0.000000829 0.000003176 45 1 0.000000117 -0.000001433 -0.000000932 46 1 -0.000000058 0.000000864 -0.000000033 47 1 -0.000000027 -0.000000792 -0.000000505 48 1 -0.000000103 0.000001505 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000000876 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 0.000000099 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= 2.27D-11 DEPred=-8.31D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.94315035D-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: 0.53792 0.46208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84781 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87566 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87886 0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 -0.00000 0.00000 2.20850 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11246 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92903 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0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 -0.00000 0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00589 0.00000 0.00000 0.00000 0.00001 -0.00588 D4 3.12238 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82998 0.00000 0.00002 0.00000 0.00002 -2.82996 D6 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0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.402288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717607 2.594858 2 9 0 -3.548876 -0.960018 1.777156 3 9 0 -6.994224 -0.946771 -1.385103 4 8 0 -0.814735 0.224315 -1.276524 5 7 0 -2.100888 2.015151 0.698636 6 7 0 1.550642 -1.061466 0.252428 7 7 0 -1.835334 2.723416 -0.423152 8 7 0 -3.641100 3.568941 0.632057 9 7 0 8.615210 1.016040 -1.665413 10 6 0 -1.510277 -0.227870 -0.142820 11 6 0 -0.881167 -1.590435 0.278630 12 6 0 -1.349916 0.812080 0.993744 13 6 0 -2.997594 -0.431979 -0.467433 14 6 0 -0.814175 -2.562927 -0.903295 15 6 0 0.483995 -1.421573 0.894134 16 6 0 -3.942755 -0.784130 0.493873 17 6 0 -3.470358 -0.264302 -1.768849 18 6 0 2.651108 -0.991329 1.079924 19 6 0 -5.287147 -0.962641 0.219568 20 6 0 -4.810689 -0.434022 -2.097294 21 6 0 -3.184540 2.525723 1.303061 22 6 0 2.406352 -1.310052 2.386942 23 6 0 -5.698082 -0.780112 -1.091649 24 6 0 3.944753 -0.575512 0.504437 25 6 0 -2.785582 3.642707 -0.415882 26 6 0 5.143235 -0.716561 1.213982 27 6 0 3.977273 -0.024045 -0.781747 28 6 0 6.345936 -0.307051 0.661191 29 6 0 5.175259 0.386876 -1.344794 30 6 0 6.365639 0.248602 -0.623049 31 6 0 7.609869 0.672977 -1.200385 32 1 0 -1.538172 -2.008876 1.046684 33 1 0 -0.293286 1.071690 1.084100 34 1 0 -1.708849 0.423959 1.946030 35 1 0 -0.148191 -2.172066 -1.673123 36 1 0 -1.807152 -2.710109 -1.334759 37 1 0 -0.434983 -3.531415 -0.568737 38 1 0 -0.996064 1.174829 -1.371553 39 1 0 -2.754138 -0.000392 -2.537226 40 1 0 -5.985243 -1.232202 1.001588 41 1 0 -5.166330 -0.301507 -3.111703 42 1 0 -3.592510 2.113121 2.214424 43 1 0 3.089857 -1.315501 3.222834 44 1 0 -2.856104 4.391332 -1.191456 45 1 0 5.145770 -1.161763 2.202963 46 1 0 3.049072 0.078196 -1.331564 47 1 0 7.270711 -0.420706 1.215324 48 1 0 5.193839 0.815802 -2.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442543 0.000000 3 F 8.742494 4.676589 0.000000 4 O 4.605636 4.266513 6.290415 0.000000 5 N 5.066114 3.480159 6.087667 2.960159 0.000000 6 N 2.560480 5.323549 8.701115 3.096116 4.795660 7 N 5.960118 4.620094 6.403888 2.831143 1.352985 8 N 7.148112 4.672390 5.975285 4.776772 2.188824 9 N 9.352004 12.795353 15.734854 9.471110 11.019152 10 C 3.850978 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124048 6.368028 2.390864 3.829409 12 C 3.657734 2.930784 6.372652 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855214 14 C 3.924680 4.151231 6.406021 2.812119 5.018028 15 C 1.746906 4.154131 7.832249 3.017847 4.304754 16 C 5.227042 1.353844 3.587264 3.733065 3.357138 17 C 6.243276 3.614462 3.609800 2.744716 3.627649 18 C 2.535912 6.239143 9.955440 4.363794 5.636113 19 C 6.532822 2.334025 2.342933 4.863088 4.387367 20 C 7.389338 4.108553 2.353286 4.132157 4.599858 21 C 5.930207 3.536651 5.813616 4.191267 1.341758 22 C 1.716892 5.996591 10.135637 5.113772 5.850006 23 C 7.487784 3.589080 1.339357 4.989001 4.894733 24 C 3.983820 7.610659 11.107178 5.144343 6.580199 25 C 7.092868 5.155299 6.302013 4.038607 2.088036 26 C 4.711248 8.713738 12.414755 6.525739 7.759198 27 C 4.967388 8.004183 11.026750 4.823881 6.579810 28 C 6.084896 9.978931 13.511345 7.437224 8.760301 29 C 6.286411 9.363291 12.242408 5.992588 7.731055 30 C 6.763059 10.272261 13.434865 7.210089 8.749265 31 C 8.194839 11.664048 14.694803 8.436886 9.985315 32 H 2.779295 2.382566 6.067138 3.302695 4.078060 33 H 3.339796 3.899619 7.421167 2.561737 2.075121 34 H 3.325781 2.308595 6.396135 3.350247 2.059509 35 H 4.385398 4.993810 6.960781 2.518771 5.193366 36 H 4.793107 3.972460 5.478834 3.098245 5.152578 37 H 3.834850 4.670291 7.097217 3.840661 5.928395 38 H 5.210829 4.581352 6.362334 0.972311 2.492481 39 H 6.448017 4.490700 4.494592 2.324037 3.867810 40 H 6.939627 2.571278 2.606877 5.834842 5.072010 41 H 8.342147 5.191410 2.595903 4.751921 5.411333 42 H 5.804310 3.104399 5.821614 4.844619 2.128884 43 H 2.454333 6.803611 11.093139 6.153136 6.663982 44 H 8.041794 6.158697 6.756988 4.640955 3.128744 45 H 4.446545 8.707404 12.660960 7.039578 8.054181 46 H 4.890842 7.367153 10.095604 3.866961 5.864776 47 H 6.788564 10.847579 14.509560 8.485269 9.696764 48 H 7.106884 9.825576 12.351839 6.130613 7.992906 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966992 2.255919 0.000000 9 N 7.609354 10.661717 12.728425 0.000000 10 C 3.196925 2.982337 4.422286 10.314606 0.000000 11 C 2.488813 4.473504 5.861851 10.037639 1.558840 12 C 3.531708 2.428256 3.602863 10.315835 1.548867 13 C 4.647677 3.362935 4.198850 11.763891 1.535951 14 C 3.030254 5.405434 6.924494 10.114501 2.552522 15 C 1.295840 4.929043 6.479994 8.866222 2.545058 16 C 5.505690 4.193452 4.365698 12.868785 2.575219 17 C 5.470967 3.662057 4.526285 12.153639 2.547002 18 C 1.378657 6.015540 7.783863 6.865633 4.403986 19 C 6.838582 5.090689 4.838889 14.168410 3.864707 20 C 6.810390 4.650258 4.984075 13.510883 3.841248 21 C 6.032720 2.199831 1.321740 12.260713 3.532139 22 C 2.313047 6.492872 7.965920 7.770599 4.786522 23 C 7.377649 5.257606 5.110440 14.436956 4.329314 24 C 2.455896 6.719579 8.645111 5.390219 5.504284 25 C 6.432630 1.322165 1.354816 11.766001 4.084401 26 C 3.735006 7.950727 9.791257 4.831918 6.808006 27 C 2.834484 6.439218 8.540960 4.834573 5.528379 28 C 4.871455 8.791627 10.712846 3.509025 7.897645 29 C 4.217423 7.446962 9.579231 3.511682 6.820487 30 C 5.066254 8.568583 10.617663 2.595391 7.904916 31 C 6.467858 9.696403 11.761324 1.159592 9.225347 32 H 3.327041 4.964203 5.975472 10.936030 2.141887 33 H 2.939746 2.716233 4.201008 9.323316 2.162234 34 H 3.962205 3.304017 3.918039 10.953506 2.197182 35 H 2.797715 5.326783 7.104465 9.325303 2.824359 36 H 4.063492 5.509538 6.830681 11.073353 2.769542 37 H 3.273784 6.411324 7.882648 10.187641 3.500153 38 H 3.758197 2.000489 4.091753 9.617076 1.934364 39 H 5.238242 3.568282 4.855018 11.447937 2.707789 40 H 7.574955 5.907498 5.355607 15.011352 4.726909 41 H 7.550671 5.241565 5.596645 13.919718 4.710246 42 H 6.354482 3.227528 2.150735 12.856327 3.920782 43 H 3.355149 7.339180 8.710665 7.736961 5.802741 44 H 7.158018 2.101002 2.148894 11.966966 4.924218 45 H 4.091405 8.409929 10.102296 5.634197 7.118835 46 H 2.460315 5.628483 7.797404 5.654458 4.721700 47 H 5.835831 9.771906 11.632932 3.488633 8.887491 48 H 4.849659 7.531511 9.719607 3.493040 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081920 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173291 3.085543 1.393359 3.860597 4.490285 17 C 3.557346 3.645106 1.394742 3.617758 4.905881 18 C 3.671235 4.389522 5.883453 4.290835 2.217207 19 C 4.450873 4.387570 2.448597 4.881517 5.828528 20 C 4.735340 4.804606 2.437983 4.682947 6.160972 21 C 4.826774 2.529446 3.452188 6.031666 5.404306 22 C 3.915530 4.533651 6.174229 4.771493 2.436466 23 C 5.073160 5.078434 2.793470 5.202543 6.524790 24 C 4.936655 5.495302 7.011513 5.345926 3.583926 25 C 5.612033 3.472841 4.080524 6.529464 6.168728 26 C 6.158893 6.674298 8.317526 6.586551 4.723120 27 C 5.213676 5.677184 6.993852 5.423898 4.118817 28 C 7.350133 7.783906 9.412277 7.668363 5.971497 29 C 6.574615 6.944600 8.260497 6.691007 5.503748 30 C 7.530689 7.903247 9.389225 7.715761 6.299608 31 C 8.911128 9.225578 10.690014 9.029056 7.717009 32 H 1.093918 2.827727 2.628510 2.152571 2.111246 33 H 2.842762 1.091800 3.461438 4.175105 2.618513 34 H 2.742821 1.089183 2.866758 4.223811 3.053038 35 H 2.164460 4.178690 3.549744 1.090386 2.748401 36 H 2.171207 4.246977 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222265 2.418972 2.721284 3.771362 3.750362 39 H 3.737018 3.885834 2.128281 3.605520 4.927423 40 H 5.167454 5.066103 3.424094 5.669157 6.472901 41 H 5.614118 5.714875 3.422368 5.378879 7.016228 42 H 4.981466 2.865658 3.744839 6.269349 5.554738 43 H 4.951056 5.404352 7.173266 5.815709 3.496371 44 H 6.468622 4.455867 4.879402 7.253567 7.021098 45 H 6.341198 6.895810 8.601045 6.865351 4.848987 46 H 4.563314 5.029586 6.129369 4.699321 3.712500 47 H 8.288472 8.711146 10.405281 8.628038 6.867635 48 H 7.039489 7.344148 8.494946 7.041093 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790908 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490674 4.159635 6.817202 4.214688 4.792375 22 C 6.646162 7.273233 1.367401 8.000508 8.541749 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890273 7.761994 1.475671 9.244403 9.134921 25 C 4.665146 4.190961 7.298583 5.279285 4.852620 26 C 9.114732 9.126653 2.510810 10.480566 10.494045 27 C 8.058026 7.516602 2.481969 9.365525 8.895337 28 C 10.301106 10.112693 3.780917 11.659908 11.493288 29 C 9.374974 8.680469 3.761655 10.664443 10.047850 30 C 10.420031 9.915784 4.270280 11.745830 11.293790 31 C 11.766766 11.134320 5.706053 13.077634 12.502006 32 H 2.754564 3.834594 4.311215 3.979138 4.803554 33 H 4.136552 4.474146 3.595208 5.461186 5.726723 34 H 2.925505 4.168566 4.665020 4.208033 5.167786 35 H 4.584861 3.832169 4.099937 5.608373 4.993957 36 H 3.407946 2.989425 5.353595 4.192845 3.844902 37 H 4.580522 4.618203 4.323664 5.546487 5.574687 38 H 4.000041 2.889823 4.899372 5.051122 4.203150 39 H 3.348824 1.083062 6.578937 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387776 4.640422 7.064521 4.038756 5.153911 43 H 7.562223 8.310135 2.211255 8.906083 9.565531 44 H 5.550366 4.731344 8.028798 6.046982 5.284410 45 H 9.255533 9.529869 2.741095 10.621641 10.869816 46 H 7.277464 6.543049 2.667871 8.542944 7.913568 47 H 11.242526 11.149005 4.656681 12.608926 12.527324 48 H 9.698949 8.749942 4.629152 10.934660 10.085221 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793858 8.835343 0.000000 24 C 7.815515 2.539695 9.776176 0.000000 25 C 2.088440 7.703364 5.338599 7.996109 0.000000 26 C 8.937124 3.036214 11.083958 1.399895 9.193792 27 C 7.882849 3.763269 9.709798 1.399801 7.701632 28 C 9.963262 4.416396 12.180091 2.421224 10.007263 29 C 9.026187 4.946945 10.938715 2.420743 8.650913 30 C 10.005054 5.212044 12.116567 2.794831 9.762567 31 C 11.234731 6.624040 13.387488 4.230629 10.839748 32 H 4.831029 4.224206 4.836029 5.693069 5.969549 33 H 3.243688 3.828595 6.113499 4.583695 3.882218 34 H 2.647354 4.487325 5.156671 5.919489 4.135011 35 H 6.336111 4.873693 5.751255 4.903360 6.507539 36 H 6.022395 5.793516 4.350095 6.404963 6.493068 37 H 6.910327 4.663011 5.961822 5.391766 7.550940 38 H 3.710513 5.646003 5.099913 5.567289 3.194699 39 H 4.616742 7.252124 3.371122 7.379540 4.215834 40 H 4.696469 8.505535 2.160668 9.964096 6.000981 41 H 5.604540 9.412639 2.142998 9.806293 5.337812 42 H 1.080399 6.908996 4.871790 8.183100 3.147900 43 H 7.603196 1.079780 9.804554 2.944165 8.505578 44 H 3.132249 8.544247 5.901748 8.590533 1.080246 45 H 9.154313 2.749591 11.339720 2.161278 9.635747 46 H 7.196497 4.020896 8.792437 2.144873 6.898362 47 H 10.862846 5.081891 13.177286 3.404603 10.968190 48 H 9.294894 5.885239 11.078808 3.404178 8.681353 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807295 6.140265 8.074899 7.518574 8.387756 33 H 5.724550 4.787452 6.794046 6.022747 6.923375 34 H 6.984822 6.322457 8.189308 7.630324 8.475157 35 H 6.201053 4.735821 7.148496 5.915666 7.027963 36 H 7.666693 6.401588 8.731057 7.638421 8.720952 37 H 6.497537 5.640480 7.608555 6.886949 7.780741 38 H 6.924835 5.149685 7.760992 6.221480 7.457401 39 H 8.772283 6.956591 9.650662 8.027901 9.321824 40 H 11.142442 10.192725 12.370519 11.518841 12.544979 41 H 11.187983 9.439871 12.114745 10.514005 11.810264 42 H 9.236949 8.417014 10.346134 9.618821 10.521047 43 H 2.934378 4.300236 4.263922 5.301906 5.288476 44 H 9.791125 8.146070 10.496888 8.975632 10.125505 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236365 3.322804 0.000000 34 H 9.838722 2.599354 1.779409 0.000000 35 H 8.276789 3.058763 4.259727 4.719456 0.000000 36 H 10.007177 2.497069 4.737581 4.538241 1.776550 37 H 9.099204 2.478858 4.892905 4.857136 1.774753 38 H 8.622252 4.034567 2.556319 3.475374 3.465767 39 H 10.471542 4.284507 4.507677 4.623018 3.500543 40 H 13.903433 4.514608 6.141098 4.682134 6.489113 41 H 12.955077 5.776749 6.575484 6.169372 5.545288 42 H 11.799501 4.751292 3.639655 2.544303 6.733437 43 H 6.629435 5.160916 4.660313 5.261514 5.932036 44 H 11.106882 6.907162 4.771396 5.186527 7.116389 45 H 4.584849 6.835910 5.985273 7.040336 6.638582 46 H 4.601287 5.572678 4.241913 5.787918 3.924644 47 H 2.673354 8.952494 7.710935 9.048751 8.151717 48 H 2.675252 8.048004 6.473056 8.134689 6.157089 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807084 0.000000 39 H 3.112118 4.660639 2.414697 0.000000 40 H 5.009907 6.209483 6.026400 4.947787 0.000000 41 H 4.499219 6.267745 4.753821 2.497873 4.296042 42 H 6.248820 7.041075 4.525611 5.267635 4.288044 43 H 6.833541 5.631232 6.633618 8.310239 9.343356 44 H 7.179924 8.307799 3.719956 4.594424 6.798903 45 H 7.953362 6.666511 7.480572 9.285834 11.195879 46 H 5.599782 5.074429 4.191340 5.927651 9.422291 47 H 9.703189 8.499240 8.807794 10.712417 13.282489 48 H 7.902975 7.329414 6.275528 7.992202 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055986 0.000000 43 H 10.455581 7.578019 0.000000 44 H 5.572005 4.163240 9.349244 0.000000 45 H 11.632933 9.331802 2.300119 10.314501 0.000000 46 H 8.414625 7.799074 4.763044 7.313951 4.292612 47 H 13.168803 11.199466 4.723377 11.467375 2.457635 48 H 10.448759 9.981401 6.318030 8.882894 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832964 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526881756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105139538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3061 1959. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2233 2076. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000130 -0.000001847 -0.000001061 2 9 0.000000100 -0.000001226 -0.000000412 3 9 -0.000000026 0.000000880 -0.000000287 4 8 -0.000000079 0.000000827 0.000000235 5 7 -0.000000019 -0.000000493 0.000001555 6 7 -0.000000011 -0.000000146 -0.000000696 7 7 0.000000066 0.000000242 0.000001803 8 7 0.000000040 -0.000000527 0.000002757 9 7 -0.000000033 0.000001126 0.000000381 10 6 0.000000038 0.000000125 -0.000000102 11 6 0.000000047 -0.000000292 -0.000000870 12 6 0.000000034 -0.000000706 0.000000632 13 6 0.000000010 0.000000303 -0.000000028 14 6 -0.000000042 0.000000587 -0.000001596 15 6 0.000000033 -0.000000562 -0.000000991 16 6 0.000000034 -0.000000345 -0.000000304 17 6 -0.000000198 0.000001122 -0.000000136 18 6 0.000000123 -0.000000778 -0.000000702 19 6 -0.000000037 -0.000000184 -0.000000335 20 6 0.000000037 0.000001387 -0.000000009 21 6 -0.000000115 -0.000000694 0.000001875 22 6 0.000000059 -0.000001528 -0.000000929 23 6 -0.000000093 0.000000720 -0.000000252 24 6 0.000000000 -0.000000359 -0.000000461 25 6 -0.000000001 0.000000197 0.000002602 26 6 0.000000018 -0.000000823 -0.000000597 27 6 0.000000001 0.000000510 -0.000000104 28 6 0.000000082 -0.000000487 -0.000000322 29 6 -0.000000130 0.000000938 0.000000051 30 6 -0.000000106 0.000000400 -0.000000028 31 6 -0.000000014 0.000000826 0.000000187 32 1 0.000000022 -0.000000681 -0.000001217 33 1 0.000000045 -0.000000722 0.000000799 34 1 0.000000068 -0.000001333 0.000000452 35 1 -0.000000067 0.000001099 -0.000001372 36 1 -0.000000043 0.000000875 -0.000001665 37 1 -0.000000021 0.000000369 -0.000002258 38 1 -0.000000048 0.000000929 0.000000888 39 1 -0.000000100 0.000001642 0.000000213 40 1 0.000000040 -0.000000684 -0.000000493 41 1 -0.000000129 0.000002021 0.000000090 42 1 0.000000158 -0.000001495 0.000001601 43 1 0.000000140 -0.000002151 -0.000000921 44 1 -0.000000057 0.000000755 0.000003080 45 1 0.000000110 -0.000001474 -0.000000953 46 1 -0.000000042 0.000000904 0.000000007 47 1 0.000000063 -0.000000822 -0.000000523 48 1 -0.000000088 0.000001575 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000000862 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 0.000000043 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= -1.91D-11 DEPred=-4.40D-11 R= 4.34D-01 Trust test= 4.34D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.07325202D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. 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 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 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D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.116199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751541 -1.717621 2.594851 2 9 0 -3.548870 -0.959997 1.777161 3 9 0 -6.994229 -0.946768 -1.385087 4 8 0 -0.814737 0.224309 -1.276536 5 7 0 -2.100881 2.015151 0.698628 6 7 0 1.550641 -1.061468 0.252425 7 7 0 -1.835346 2.723406 -0.423172 8 7 0 -3.641090 3.568944 0.632065 9 7 0 8.615210 1.016054 -1.665395 10 6 0 -1.510276 -0.227872 -0.142828 11 6 0 -0.881168 -1.590437 0.278623 12 6 0 -1.349906 0.812081 0.993732 13 6 0 -2.997594 -0.431978 -0.467435 14 6 0 -0.814177 -2.562930 -0.903301 15 6 0 0.483994 -1.421578 0.894129 16 6 0 -3.942754 -0.784118 0.493878 17 6 0 -3.470362 -0.264312 -1.768851 18 6 0 2.651106 -0.991334 1.079923 19 6 0 -5.287146 -0.962627 0.219579 20 6 0 -4.810695 -0.434032 -2.097289 21 6 0 -3.184520 2.525731 1.303070 22 6 0 2.406349 -1.310062 2.386939 23 6 0 -5.698085 -0.780109 -1.091639 24 6 0 3.944751 -0.575513 0.504440 25 6 0 -2.785593 3.642699 -0.415891 26 6 0 5.143233 -0.716571 1.213982 27 6 0 3.977272 -0.024032 -0.781739 28 6 0 6.345935 -0.307057 0.661196 29 6 0 5.175258 0.386893 -1.344782 30 6 0 6.365638 0.248609 -0.623039 31 6 0 7.609868 0.672989 -1.200371 32 1 0 -1.538175 -2.008876 1.046677 33 1 0 -0.293275 1.071691 1.084078 34 1 0 -1.708831 0.423963 1.946023 35 1 0 -0.148191 -2.172071 -1.673128 36 1 0 -1.807153 -2.710110 -1.334767 37 1 0 -0.434988 -3.531419 -0.568741 38 1 0 -0.996072 1.174822 -1.371571 39 1 0 -2.754143 -0.000412 -2.537233 40 1 0 -5.985241 -1.232178 1.001603 41 1 0 -5.166339 -0.301527 -3.111699 42 1 0 -3.592473 2.113137 2.214444 43 1 0 3.089853 -1.315512 3.222831 44 1 0 -2.856128 4.391317 -1.191471 45 1 0 5.145768 -1.161784 2.202959 46 1 0 3.049071 0.078215 -1.331555 47 1 0 7.270710 -0.420720 1.215327 48 1 0 5.193839 0.815830 -2.340270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442539 0.000000 3 F 8.742487 4.676589 0.000000 4 O 4.605644 4.266512 6.290415 0.000000 5 N 5.066119 3.480145 6.087666 2.960161 0.000000 6 N 2.560480 5.323545 8.701115 3.096119 4.795654 7 N 5.960132 4.620074 6.403869 2.831141 1.352985 8 N 7.148113 4.672372 5.975291 4.776779 2.188824 9 N 9.352003 12.795343 15.734861 9.471113 11.019139 10 C 3.850981 2.894517 5.668665 1.404826 2.467390 11 C 2.836694 3.124052 6.368026 2.390865 3.829408 12 C 3.657739 2.930779 6.372654 2.405411 1.448595 13 C 5.008642 2.370847 4.132818 2.418724 2.855212 14 C 3.924677 4.151242 6.406024 2.812118 5.018028 15 C 1.746906 4.154129 7.832246 3.017852 4.304753 16 C 5.227037 1.353843 3.587264 3.733066 3.357130 17 C 6.243274 3.614462 3.609800 2.744717 3.627655 18 C 2.535911 6.239136 9.955438 4.363800 5.636109 19 C 6.532816 2.334025 2.342933 4.863088 4.387360 20 C 7.389334 4.108553 2.353285 4.132158 4.599863 21 C 5.930204 3.536639 5.813632 4.191275 1.341758 22 C 1.716892 5.996583 10.135631 5.113779 5.850005 23 C 7.487778 3.589080 1.339357 4.989001 4.894732 24 C 3.983820 7.610651 11.107179 5.144348 6.580192 25 C 7.092877 5.155276 6.301997 4.038610 2.088036 26 C 4.711248 8.713730 12.414755 6.525745 7.759194 27 C 4.967388 8.004174 11.026754 4.823883 6.579795 28 C 6.084896 9.978922 13.511347 7.437229 8.760295 29 C 6.286411 9.363282 12.242413 5.992589 7.731038 30 C 6.763059 10.272252 13.434869 7.210092 8.749253 31 C 8.194838 11.664038 14.694808 8.436889 9.985302 32 H 2.779294 2.382571 6.067130 3.302695 4.078059 33 H 3.339811 3.899617 7.421168 2.561733 2.075121 34 H 3.325777 2.308593 6.396141 3.350246 2.059509 35 H 4.385395 4.993820 6.960788 2.518771 5.193366 36 H 4.793105 3.972476 5.478838 3.098241 5.152578 37 H 3.834845 4.670303 7.097217 3.840660 5.928394 38 H 5.210843 4.581346 6.362327 0.972311 2.492484 39 H 6.448017 4.490700 4.494592 2.324038 3.867821 40 H 6.939620 2.571279 2.606877 5.834842 5.072000 41 H 8.342143 5.191410 2.595903 4.751922 5.411341 42 H 5.804298 3.104396 5.821648 4.844629 2.128884 43 H 2.454333 6.803602 11.093133 6.153144 6.663981 44 H 8.041806 6.158671 6.756961 4.640956 3.128744 45 H 4.446545 8.707396 12.660957 7.039585 8.054182 46 H 4.890842 7.367144 10.095609 3.866960 5.864756 47 H 6.788564 10.847570 14.509561 8.485275 9.696760 48 H 7.106884 9.825566 12.351847 6.130612 7.992885 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.966988 2.255920 0.000000 9 N 7.609354 10.661721 12.728412 0.000000 10 C 3.196923 2.982332 4.422289 10.314603 0.000000 11 C 2.488813 4.473501 5.861852 10.037640 1.558840 12 C 3.531699 2.428257 3.602863 10.315818 1.548867 13 C 4.647677 3.362920 4.198853 11.763891 1.535951 14 C 3.030257 5.405429 6.924498 10.114508 2.552523 15 C 1.295840 4.929047 6.479993 8.866222 2.545059 16 C 5.505689 4.193432 4.365690 12.868782 2.575219 17 C 5.470968 3.662048 4.526301 12.153646 2.547002 18 C 1.378657 6.015549 7.783858 6.865633 4.403986 19 C 6.838581 5.090667 4.838882 14.168410 3.864707 20 C 6.810391 4.650246 4.984091 13.510892 3.841248 21 C 6.032711 2.199831 1.321740 12.260691 3.532144 22 C 2.313047 6.492885 7.965915 7.770598 4.786523 23 C 7.377649 5.257587 5.110445 14.436960 4.329314 24 C 2.455896 6.719587 8.645103 5.390219 5.504283 25 C 6.432632 1.322165 1.354816 11.766003 4.084398 26 C 3.735005 7.950741 9.791252 4.831918 6.808006 27 C 2.834485 6.439217 8.540946 4.834574 5.528375 28 C 4.871455 8.791639 10.712839 3.509025 7.897644 29 C 4.217424 7.446961 9.579216 3.511682 6.820483 30 C 5.066254 8.568588 10.617652 2.595391 7.904913 31 C 6.467858 9.696407 11.761311 1.159592 9.225344 32 H 3.327042 4.964198 5.975469 10.936031 2.141887 33 H 2.939735 2.716238 4.201007 9.323294 2.162233 34 H 3.962189 3.304017 3.918037 10.953481 2.197182 35 H 2.797718 5.326780 7.104472 9.325310 2.824359 36 H 4.063494 5.509528 6.830686 11.073359 2.769542 37 H 3.273789 6.411320 7.882651 10.187652 3.500153 38 H 3.758205 2.000488 4.091760 9.617083 1.934364 39 H 5.238244 3.568281 4.855042 11.447948 2.707789 40 H 7.574954 5.907475 5.355593 15.011349 4.726909 41 H 7.550673 5.241556 5.596669 13.919731 4.710246 42 H 6.354468 3.227528 2.150735 12.856293 3.920791 43 H 3.355149 7.339195 8.710659 7.736959 5.802742 44 H 7.158025 2.101002 2.148895 11.966980 4.924213 45 H 4.091403 8.409947 10.102296 5.634197 7.118836 46 H 2.460317 5.628474 7.797387 5.654459 4.721695 47 H 5.835831 9.771922 11.632927 3.488633 8.887490 48 H 4.849660 7.531504 9.719588 3.493040 7.131845 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529342 0.000000 14 C 1.532049 3.908509 3.081922 0.000000 15 C 1.506993 2.891771 3.867120 2.493729 0.000000 16 C 3.173293 3.085542 1.393360 3.860605 4.490284 17 C 3.557342 3.645110 1.394742 3.617754 4.905880 18 C 3.671235 4.389514 5.883452 4.290836 2.217206 19 C 4.450873 4.387570 2.448597 4.881525 5.828526 20 C 4.735336 4.804610 2.437983 4.682945 6.160970 21 C 4.826776 2.529446 3.452199 6.031673 5.404302 22 C 3.915530 4.533648 6.174227 4.771493 2.436466 23 C 5.073158 5.078436 2.793470 5.202546 6.524788 24 C 4.936655 5.495290 7.011512 5.345929 3.583926 25 C 5.612031 3.472841 4.080514 6.529462 6.168731 26 C 6.158892 6.674290 8.317525 6.586552 4.723119 27 C 5.213677 5.677165 6.993852 5.423907 4.118818 28 C 7.350133 7.783895 9.412277 7.668365 5.971497 29 C 6.574616 6.944580 8.260496 6.691016 5.503749 30 C 7.530690 7.903231 9.389224 7.715766 6.299608 31 C 8.911129 9.225561 10.690015 9.029063 7.717009 32 H 1.093918 2.827729 2.628506 2.152571 2.111245 33 H 2.842763 1.091800 3.461438 4.175103 2.618514 34 H 2.742819 1.089183 2.866762 4.223811 3.053028 35 H 2.164459 4.178688 3.549749 1.090386 2.748401 36 H 2.171207 4.246977 2.712803 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726893 38 H 3.222266 2.418974 2.721279 3.771360 3.750371 39 H 3.737012 3.885839 2.128281 3.605510 4.927422 40 H 5.167456 5.066102 3.424095 5.669167 6.472899 41 H 5.614112 5.714880 3.422368 5.378874 7.016226 42 H 4.981470 2.865657 3.744859 6.269359 5.554730 43 H 4.951056 5.404350 7.173264 5.815709 3.496371 44 H 6.468619 4.455867 4.879388 7.253562 7.021103 45 H 6.341196 6.895807 8.601045 6.865348 4.848986 46 H 4.563316 5.029564 6.129369 4.699333 3.712501 47 H 8.288472 8.711137 10.405282 8.628038 6.867634 48 H 7.039491 7.344125 8.494946 7.041105 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623094 6.790909 0.000000 19 C 1.383654 2.782481 7.984790 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490675 4.159657 6.817190 4.214692 4.792399 22 C 6.646157 7.273233 1.367401 8.000502 8.541747 23 C 2.365390 2.384829 8.629559 1.386173 1.385123 24 C 7.890270 7.761997 1.475671 9.244400 9.134924 25 C 4.665127 4.190960 7.298589 5.279263 4.852615 26 C 9.114728 9.126657 2.510810 10.480563 10.494047 27 C 8.058023 7.516607 2.481969 9.365524 8.895343 28 C 10.301102 10.112698 3.780917 11.659905 11.493292 29 C 9.374970 8.680475 3.761655 10.664442 10.047857 30 C 10.420027 9.915789 4.270280 11.745828 11.293796 31 C 11.766763 11.134326 5.706052 13.077633 12.502014 32 H 2.754563 3.834586 4.311215 3.979135 4.803545 33 H 4.136551 4.474147 3.595201 5.461186 5.726725 34 H 2.925507 4.168573 4.665002 4.208037 5.167793 35 H 4.584870 3.832170 4.099938 5.608383 4.993960 36 H 3.407958 2.989418 5.353596 4.192856 3.844897 37 H 4.580528 4.618197 4.323667 5.546493 5.574682 38 H 4.000034 2.889818 4.899384 5.051115 4.203144 39 H 3.348824 1.083062 6.578941 3.865485 2.147319 40 H 2.151812 3.864815 8.640059 1.082384 3.408773 41 H 3.838000 2.163553 8.897077 3.398392 1.083083 42 H 3.387792 4.640454 7.064500 4.038778 5.153948 43 H 7.562217 8.310135 2.211255 8.906075 9.565529 44 H 5.550341 4.731336 8.028810 6.046952 5.284395 45 H 9.255529 9.529870 2.741095 10.621636 10.869816 46 H 7.277460 6.543054 2.667871 8.542944 7.913574 47 H 11.242522 11.149009 4.656681 12.608923 12.527328 48 H 9.698946 8.749949 4.629152 10.934660 10.085231 21 22 23 24 25 21 C 0.000000 22 C 6.866287 0.000000 23 C 4.793873 8.835338 0.000000 24 C 7.815500 2.539694 9.776176 0.000000 25 C 2.088440 7.703372 5.338584 7.996114 0.000000 26 C 8.937110 3.036214 11.083957 1.399895 9.193802 27 C 7.882828 3.763268 9.709800 1.399801 7.701629 28 C 9.963246 4.416396 12.180092 2.421224 10.007272 29 C 9.026164 4.946944 10.938719 2.420742 8.650910 30 C 10.005034 5.212043 12.116570 2.794831 9.762570 31 C 11.234709 6.624040 13.387492 4.230629 10.839750 32 H 4.831030 4.224206 4.836022 5.693069 5.969544 33 H 3.243684 3.828598 6.113500 4.583681 3.882220 34 H 2.647353 4.487311 5.156677 5.919469 4.135010 35 H 6.336119 4.873692 5.751262 4.903363 6.507541 36 H 6.022405 5.793516 4.350100 6.404966 6.493062 37 H 6.910331 4.663011 5.961822 5.391772 7.550938 38 H 3.710520 5.646017 5.099906 5.567300 3.194702 39 H 4.616768 7.252126 3.371122 7.379546 4.215844 40 H 4.696467 8.505527 2.160668 9.964091 6.000955 41 H 5.604568 9.412638 2.142998 9.806298 5.337813 42 H 1.080399 6.908973 4.871823 8.183074 3.147900 43 H 7.603183 1.079780 9.804548 2.944164 8.505587 44 H 3.132249 8.544262 5.901723 8.590546 1.080246 45 H 9.154303 2.749591 11.339718 2.161278 9.635762 46 H 7.196474 4.020895 8.792441 2.144873 6.898353 47 H 10.862831 5.081891 13.177287 3.404603 10.968202 48 H 9.294869 5.885238 11.078813 3.404178 8.681345 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807295 6.140266 8.074898 7.518575 8.387756 33 H 5.724542 4.787427 6.794034 6.022721 6.923355 34 H 6.984804 6.322432 8.189288 7.630299 8.475133 35 H 6.201053 4.735830 7.148498 5.915675 7.027969 36 H 7.666694 6.401596 8.731059 7.638429 8.720957 37 H 6.497540 5.640493 7.608559 6.886963 7.780750 38 H 6.924848 5.149690 7.761004 6.221484 7.457409 39 H 8.772289 6.956599 9.650669 8.027910 9.321833 40 H 11.142436 10.192722 12.370514 11.518839 12.544975 41 H 11.187987 9.439880 12.114752 10.514016 11.810274 42 H 9.236922 8.416985 10.346105 9.618790 10.521015 43 H 2.934378 4.300234 4.263922 5.301905 5.288475 44 H 9.791145 8.146076 10.496907 8.975638 10.125518 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236343 3.322810 0.000000 34 H 9.838697 2.599356 1.779409 0.000000 35 H 8.276796 3.058763 4.259722 4.719454 0.000000 36 H 10.007183 2.497069 4.737579 4.538244 1.776550 37 H 9.099215 2.478858 4.892904 4.857135 1.774753 38 H 8.622260 4.034567 2.556320 3.475376 3.465766 39 H 10.471552 4.284497 4.507679 4.623024 3.500538 40 H 13.903429 4.514608 6.141098 4.682137 6.489125 41 H 12.955089 5.776738 6.575487 6.169380 5.545289 42 H 11.799468 4.751296 3.639649 2.544301 6.733447 43 H 6.629434 5.160915 4.660318 5.261500 5.932035 44 H 11.106895 6.907155 4.771400 5.186527 7.116389 45 H 4.584849 6.835909 5.985273 7.040323 6.638579 46 H 4.601287 5.572680 4.241881 5.787891 3.924658 47 H 2.673354 8.952494 7.710926 9.048733 8.151717 48 H 2.675252 8.048005 6.473025 8.134662 6.157102 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968867 4.807083 0.000000 39 H 3.112101 4.660627 2.414696 0.000000 40 H 5.009922 6.209492 6.026392 4.947787 0.000000 41 H 4.499210 6.267736 4.753817 2.497873 4.296041 42 H 6.248838 7.041083 4.525620 5.267667 4.288060 43 H 6.833541 5.631232 6.633633 8.310242 9.343347 44 H 7.179913 8.307795 3.719958 4.594428 6.798869 45 H 7.953360 6.666508 7.480588 9.285839 11.195873 46 H 5.599793 5.074446 4.191340 5.927659 9.422289 47 H 9.703189 8.499243 8.807808 10.712425 13.282483 48 H 7.902985 7.329432 6.275528 7.992213 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.056027 0.000000 43 H 10.455580 7.577992 0.000000 44 H 5.571996 4.163240 9.349260 0.000000 45 H 11.632935 9.331779 2.300122 10.314525 0.000000 46 H 8.414634 7.799046 4.763042 7.313949 4.292612 47 H 13.168809 11.199438 4.723377 11.467398 2.457635 48 H 10.448773 9.981368 6.318028 8.882894 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629147 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7529706391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107964144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3356 495. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000149 -0.000001607 -0.000000951 2 9 0.000000088 -0.000001231 -0.000000419 3 9 -0.000000132 0.000000894 -0.000000332 4 8 -0.000000198 0.000000775 0.000000179 5 7 0.000000192 -0.000000543 0.000001626 6 7 -0.000000193 -0.000000247 -0.000000748 7 7 -0.000000172 0.000000242 0.000002268 8 7 -0.000000105 -0.000000194 0.000002417 9 7 -0.000000046 0.000001149 0.000000365 10 6 0.000000017 0.000000202 0.000000037 11 6 0.000000056 -0.000000299 -0.000000822 12 6 -0.000000030 -0.000000606 0.000000632 13 6 -0.000000087 0.000000155 0.000000067 14 6 -0.000000034 0.000000629 -0.000001563 15 6 0.000000092 -0.000000593 -0.000001196 16 6 0.000000144 -0.000000283 -0.000000593 17 6 -0.000000055 0.000001174 0.000000063 18 6 0.000000090 -0.000000556 -0.000000536 19 6 -0.000000051 -0.000000200 -0.000000416 20 6 -0.000000009 0.000001408 -0.000000093 21 6 0.000000153 -0.000001163 0.000001649 22 6 0.000000104 -0.000001794 -0.000000928 23 6 -0.000000001 0.000000621 0.000000055 24 6 -0.000000038 -0.000000315 -0.000000510 25 6 0.000000031 0.000000374 0.000002548 26 6 0.000000095 -0.000000848 -0.000000578 27 6 -0.000000029 0.000000519 -0.000000131 28 6 0.000000133 -0.000000372 -0.000000520 29 6 0.000000023 0.000000910 0.000000095 30 6 0.000000037 0.000000419 0.000000032 31 6 -0.000000204 0.000000710 0.000000270 32 1 0.000000057 -0.000000691 -0.000001226 33 1 -0.000000002 -0.000000763 0.000000820 34 1 0.000000120 -0.000001291 0.000000345 35 1 -0.000000065 0.000001081 -0.000001393 36 1 -0.000000050 0.000000867 -0.000001671 37 1 -0.000000010 0.000000339 -0.000002270 38 1 0.000000001 0.000000853 0.000000883 39 1 -0.000000058 0.000001722 0.000000186 40 1 0.000000070 -0.000000712 -0.000000513 41 1 -0.000000154 0.000002062 0.000000034 42 1 0.000000048 -0.000001556 0.000001649 43 1 0.000000131 -0.000002193 -0.000000954 44 1 -0.000000039 0.000000794 0.000003162 45 1 0.000000091 -0.000001447 -0.000000904 46 1 -0.000000052 0.000000867 -0.000000009 47 1 -0.000000003 -0.000000793 -0.000000509 48 1 -0.000000108 0.000001529 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000078 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= 4.14D-11 DEPred=-8.12D-12 R=-5.10D+00 Trust test=-5.10D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.22682958D-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= 3.14411412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 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-3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.056937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717606 2.594866 2 9 0 -3.548885 -0.960048 1.777149 3 9 0 -6.994218 -0.946773 -1.385126 4 8 0 -0.814731 0.224316 -1.276508 5 7 0 -2.100890 2.015151 0.698645 6 7 0 1.550640 -1.061466 0.252433 7 7 0 -1.835304 2.723426 -0.423130 8 7 0 -3.641095 3.568947 0.632041 9 7 0 8.615199 1.016039 -1.665437 10 6 0 -1.510279 -0.227872 -0.142809 11 6 0 -0.881169 -1.590437 0.278642 12 6 0 -1.349927 0.812076 0.993759 13 6 0 -2.997594 -0.431982 -0.467431 14 6 0 -0.814179 -2.562929 -0.903282 15 6 0 0.483995 -1.421573 0.894142 16 6 0 -3.942758 -0.784147 0.493866 17 6 0 -3.470353 -0.264288 -1.768847 18 6 0 2.651108 -0.991328 1.079927 19 6 0 -5.287148 -0.962658 0.219554 20 6 0 -4.810682 -0.434008 -2.097299 21 6 0 -3.184557 2.525720 1.303046 22 6 0 2.406357 -1.310054 2.386944 23 6 0 -5.698078 -0.780113 -1.091663 24 6 0 3.944751 -0.575510 0.504435 25 6 0 -2.785550 3.642720 -0.415874 26 6 0 5.143234 -0.716543 1.213981 27 6 0 3.977268 -0.024059 -0.781756 28 6 0 6.345933 -0.307033 0.661186 29 6 0 5.175252 0.386861 -1.344809 30 6 0 6.365633 0.248602 -0.623063 31 6 0 7.609860 0.672977 -1.200405 32 1 0 -1.538172 -2.008877 1.046698 33 1 0 -0.293298 1.071680 1.084131 34 1 0 -1.708875 0.423953 1.946040 35 1 0 -0.148198 -2.172068 -1.673113 36 1 0 -1.807157 -2.710114 -1.334743 37 1 0 -0.434983 -3.531416 -0.568725 38 1 0 -0.996047 1.174834 -1.371529 39 1 0 -2.754129 -0.000366 -2.537217 40 1 0 -5.985246 -1.232230 1.001567 41 1 0 -5.166319 -0.301481 -3.111709 42 1 0 -3.592551 2.113109 2.214394 43 1 0 3.089865 -1.315506 3.222834 44 1 0 -2.856048 4.391355 -1.191443 45 1 0 5.145772 -1.161730 2.202969 46 1 0 3.049067 0.078169 -1.331575 47 1 0 7.270708 -0.420676 1.215320 48 1 0 5.193830 0.815774 -2.340308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605631 4.266513 6.290414 0.000000 5 N 5.066116 3.480182 6.087673 2.960156 0.000000 6 N 2.560481 5.323551 8.701112 3.096107 4.795659 7 N 5.960107 4.620127 6.403920 2.831144 1.352985 8 N 7.148122 4.672427 5.975293 4.776761 2.188824 9 N 9.352005 12.795361 15.734838 9.471097 11.019150 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124040 6.368030 2.390864 3.829410 12 C 3.657736 2.930791 6.372650 2.405413 1.448595 13 C 5.008649 2.370847 4.132818 2.418723 2.855218 14 C 3.924680 4.151211 6.406015 2.812123 5.018028 15 C 1.746907 4.154133 7.832252 3.017841 4.304755 16 C 5.227052 1.353844 3.587265 3.733065 3.357153 17 C 6.243283 3.614462 3.609800 2.744714 3.627642 18 C 2.535912 6.239151 9.955440 4.363785 5.636113 19 C 6.532834 2.334025 2.342934 4.863087 4.387381 20 C 7.389347 4.108552 2.353286 4.132155 4.599853 21 C 5.930223 3.536678 5.813604 4.191256 1.341758 22 C 1.716892 5.996604 10.135645 5.113764 5.850010 23 C 7.487795 3.589079 1.339357 4.989000 4.894739 24 C 3.983820 7.610667 11.107175 5.144332 6.580198 25 C 7.092864 5.155338 6.302047 4.038602 2.088036 26 C 4.711249 8.713747 12.414754 6.525726 7.759191 27 C 4.967388 8.004190 11.026739 4.823871 6.579815 28 C 6.084897 9.978939 13.511340 7.437211 8.760295 29 C 6.286412 9.363298 12.242394 5.992577 7.731059 30 C 6.763060 10.272269 13.434854 7.210077 8.749263 31 C 8.194840 11.664055 14.694789 8.436873 9.985313 32 H 2.779296 2.382554 6.067147 3.302696 4.078062 33 H 3.339782 3.899621 7.421167 2.561745 2.075120 34 H 3.325799 2.308597 6.396124 3.350248 2.059509 35 H 4.385399 4.993793 6.960767 2.518773 5.193365 36 H 4.793107 3.972432 5.478825 3.098254 5.152579 37 H 3.834850 4.670272 7.097215 3.840663 5.928395 38 H 5.210815 4.581362 6.362347 0.972311 2.492475 39 H 6.448021 4.490700 4.494592 2.324034 3.867795 40 H 6.939640 2.571278 2.606878 5.834842 5.072028 41 H 8.342156 5.191410 2.595902 4.751919 5.411325 42 H 5.804338 3.104414 5.821577 4.844607 2.128883 43 H 2.454332 6.803628 11.093150 6.153129 6.663988 44 H 8.041784 6.158740 6.757039 4.640951 3.128745 45 H 4.446547 8.707414 12.660964 7.039566 8.054171 46 H 4.890842 7.367159 10.095591 3.866953 5.864788 47 H 6.788565 10.847588 14.509556 8.485255 9.696755 48 H 7.106885 9.825582 12.351820 6.130604 7.992914 6 7 8 9 10 6 N 0.000000 7 N 5.123125 0.000000 8 N 6.966989 2.255919 0.000000 9 N 7.609353 10.661684 12.728413 0.000000 10 C 3.196923 2.982345 4.422285 10.314602 0.000000 11 C 2.488813 4.473507 5.861853 10.037637 1.558840 12 C 3.531715 2.428256 3.602864 10.315846 1.548867 13 C 4.647675 3.362957 4.198853 11.763883 1.535951 14 C 3.030254 5.405441 6.924491 10.114498 2.552522 15 C 1.295839 4.929033 6.479996 8.866221 2.545057 16 C 5.505690 4.193484 4.365720 12.868782 2.575219 17 C 5.470963 3.662073 4.526269 12.153621 2.547001 18 C 1.378657 6.015519 7.783863 6.865634 4.403985 19 C 6.838581 5.090725 4.838913 14.168405 3.864707 20 C 6.810386 4.650280 4.984062 13.510863 3.841248 21 C 6.032725 2.199830 1.321740 12.260721 3.532133 22 C 2.313047 6.492855 7.965928 7.770600 4.786523 23 C 7.377646 5.257637 5.110446 14.436942 4.329314 24 C 2.455896 6.719553 8.645107 5.390219 5.504282 25 C 6.432615 1.322165 1.354816 11.765965 4.084405 26 C 3.735007 7.950692 9.791247 4.831918 6.808003 27 C 2.834481 6.439199 8.540959 4.834573 5.528378 28 C 4.871456 8.791591 10.712834 3.509026 7.897642 29 C 4.217421 7.446941 9.579227 3.511681 6.820485 30 C 5.066254 8.568553 10.617654 2.595391 7.904913 31 C 6.467857 9.696372 11.761313 1.159592 9.225344 32 H 3.327041 4.964209 5.975478 10.936030 2.141888 33 H 2.939752 2.716225 4.201008 9.323333 2.162234 34 H 3.962223 3.304016 3.918042 10.953531 2.197181 35 H 2.797716 5.326786 7.104457 9.325300 2.824357 36 H 4.063492 5.509554 6.830679 11.073350 2.769543 37 H 3.273783 6.411330 7.882648 10.187636 3.500153 38 H 3.758178 2.000488 4.091742 9.617050 1.934366 39 H 5.238236 3.568284 4.854988 11.447913 2.707788 40 H 7.574955 5.907538 5.355642 15.011350 4.726909 41 H 7.550666 5.241582 5.596623 13.919691 4.710246 42 H 6.354497 3.227528 2.150735 12.856353 3.920772 43 H 3.355150 7.339163 8.710678 7.736964 5.802742 44 H 7.157998 2.101002 2.148895 11.966910 4.924224 45 H 4.091408 8.409891 10.102285 5.634197 7.118833 46 H 2.460311 5.628475 7.797409 5.654458 4.721701 47 H 5.835833 9.771865 11.632917 3.488634 8.887487 48 H 4.849656 7.531496 9.719605 3.493040 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860583 4.490287 17 C 3.557352 3.645100 1.394742 3.617764 4.905883 18 C 3.671235 4.389530 5.883453 4.290835 2.217207 19 C 4.450871 4.387571 2.448597 4.881504 5.828530 20 C 4.735345 4.804601 2.437983 4.682950 6.160974 21 C 4.826774 2.529447 3.452179 6.031660 5.404312 22 C 3.915530 4.533659 6.174233 4.771492 2.436466 23 C 5.073162 5.078431 2.793470 5.202537 6.524793 24 C 4.936654 5.495312 7.011510 5.345925 3.583926 25 C 5.612036 3.472841 4.080541 6.529468 6.168722 26 C 6.158894 6.674303 8.317523 6.586556 4.723121 27 C 5.213673 5.677199 6.993847 5.423891 4.118815 28 C 7.350134 7.783912 9.412273 7.668366 5.971498 29 C 6.574612 6.944615 8.260490 6.691000 5.503746 30 C 7.530688 7.903258 9.389219 7.715759 6.299608 31 C 8.911127 9.225589 10.690007 9.029053 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175107 2.618509 34 H 2.742823 1.089183 2.866751 4.223811 3.053053 35 H 2.164460 4.178693 3.549735 1.090386 2.748402 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164374 4.705784 4.022900 1.092559 2.726892 38 H 3.222263 2.418970 2.721293 3.771366 3.750349 39 H 3.737027 3.885826 2.128281 3.605535 4.927424 40 H 5.167450 5.066106 3.424094 5.669140 6.472903 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981464 2.865658 3.744816 6.269337 5.554751 43 H 4.951056 5.404362 7.173271 5.815707 3.496371 44 H 6.468626 4.455867 4.879427 7.253574 7.021088 45 H 6.341202 6.895811 8.601045 6.865360 4.848991 46 H 4.563309 5.029607 6.129364 4.699309 3.712497 47 H 8.288474 8.711149 10.405277 8.628043 6.867636 48 H 7.039485 7.344166 8.494938 7.041083 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623101 6.790904 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755000 1.390384 8.129187 2.423695 0.000000 21 C 3.490681 4.159609 6.817213 4.214691 4.792350 22 C 6.646171 7.273234 1.367401 8.000518 8.541753 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761986 1.475671 9.244404 9.134913 25 C 4.665181 4.190967 7.298566 5.279325 4.852634 26 C 9.114735 9.126646 2.510810 10.480569 10.494038 27 C 8.058025 7.516590 2.481969 9.365522 8.895323 28 C 10.301107 10.112683 3.780917 11.659909 11.493277 29 C 9.374972 8.680454 3.761655 10.664438 10.047832 30 C 10.420030 9.915770 4.270280 11.745827 11.293774 31 C 11.766765 11.134303 5.706053 13.077630 12.501987 32 H 2.754564 3.834606 4.311216 3.979141 4.803566 33 H 4.136552 4.474145 3.595212 5.461187 5.726722 34 H 2.925499 4.168556 4.665043 4.208026 5.167774 35 H 4.584846 3.832166 4.099938 5.608357 4.993950 36 H 3.407926 2.989436 5.353595 4.192825 3.844907 37 H 4.580510 4.618212 4.323663 5.546477 5.574694 38 H 4.000051 2.889831 4.899350 5.051135 4.203159 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.837999 2.163553 8.897070 3.398392 1.083083 42 H 3.387765 4.640383 7.064547 4.038736 5.153867 43 H 7.562235 8.310137 2.211255 8.906096 9.565536 44 H 5.550407 4.731361 8.028771 6.047033 5.284439 45 H 9.255538 9.529865 2.741096 10.621647 10.869814 46 H 7.277461 6.543036 2.667870 8.542939 7.913552 47 H 11.242528 11.148995 4.656681 12.608928 12.527314 48 H 9.698945 8.749923 4.629152 10.934652 10.085200 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 4.793845 8.835350 0.000000 24 C 7.815525 2.539695 9.776172 0.000000 25 C 2.088440 7.703354 5.338630 7.996086 0.000000 26 C 8.937130 3.036214 11.083956 1.399895 9.193759 27 C 7.882862 3.763271 9.709788 1.399801 7.701613 28 C 9.963269 4.416397 12.180086 2.421225 10.007227 29 C 9.026198 4.946947 10.938702 2.420743 8.650890 30 C 10.005063 5.212046 12.116557 2.794831 9.762536 31 C 11.234739 6.624042 13.387476 4.230629 10.839714 32 H 4.831031 4.224206 4.836038 5.693069 5.969558 33 H 3.243691 3.828592 6.113498 4.583704 3.882213 34 H 2.647357 4.487350 5.156661 5.919513 4.135012 35 H 6.336103 4.873693 5.751242 4.903361 6.507537 36 H 6.022384 5.793515 4.350087 6.404963 6.493079 37 H 6.910324 4.663008 5.961820 5.391764 7.550944 38 H 3.710501 5.645985 5.099925 5.567264 3.194692 39 H 4.616709 7.252121 3.371122 7.379528 4.215823 40 H 4.696482 8.505547 2.160668 9.964099 6.001028 41 H 5.604508 9.412641 2.142998 9.806283 5.337819 42 H 1.080399 6.909031 4.871754 8.183126 3.147900 43 H 7.603221 1.079780 9.804563 2.944166 8.505569 44 H 3.132249 8.544228 5.901794 8.590496 1.080246 45 H 9.154318 2.749590 11.339723 2.161278 9.635712 46 H 7.196513 4.020898 8.792426 2.144873 6.898353 47 H 10.862850 5.081891 13.177283 3.404603 10.968149 48 H 9.294907 5.885241 11.078791 3.404178 8.681334 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387756 33 H 5.724551 4.787475 6.794051 6.022771 6.923390 34 H 6.984844 6.322485 8.189331 7.630352 8.475182 35 H 6.201058 4.735814 7.148500 5.915659 7.027962 36 H 7.666697 6.401582 8.731060 7.638415 8.720950 37 H 6.497543 5.640470 7.608558 6.886940 7.780737 38 H 6.924806 5.149665 7.760963 6.221459 7.457375 39 H 8.772271 6.956574 9.650646 8.027881 9.321804 40 H 11.142447 10.192724 12.370523 11.518839 12.544979 41 H 11.187973 9.439853 12.114731 10.513983 11.810244 42 H 9.236974 8.417040 10.346160 9.618847 10.521073 43 H 2.934377 4.300239 4.263923 5.301910 5.288479 44 H 9.791077 8.146038 10.496835 8.975593 10.125456 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236381 3.322792 0.000000 34 H 9.838748 2.599349 1.779409 0.000000 35 H 8.276787 3.058763 4.259736 4.719460 0.000000 36 H 10.007175 2.497068 4.737582 4.538234 1.776550 37 H 9.099200 2.478859 4.892904 4.857137 1.774753 38 H 8.622226 4.034567 2.556318 3.475372 3.465768 39 H 10.471520 4.284521 4.507675 4.623007 3.500549 40 H 13.903432 4.514608 6.141099 4.682128 6.489094 41 H 12.955053 5.776764 6.575483 6.169359 5.545285 42 H 11.799527 4.751289 3.639662 2.544306 6.733425 43 H 6.629439 5.160916 4.660311 5.261542 5.932035 44 H 11.106829 6.907173 4.771390 5.186529 7.116388 45 H 4.584848 6.835915 5.985266 7.040355 6.638593 46 H 4.601286 5.572675 4.241946 5.787947 3.924630 47 H 2.673355 8.952496 7.710936 9.048772 8.151723 48 H 2.675252 8.048000 6.473086 8.134718 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807086 0.000000 39 H 3.112143 4.660656 2.414700 0.000000 40 H 5.009882 6.209468 6.026413 4.947787 0.000000 41 H 4.499232 6.267757 4.753830 2.497873 4.296042 42 H 6.248798 7.041068 4.525598 5.267593 4.288034 43 H 6.833539 5.631228 6.633599 8.310237 9.343372 44 H 7.179942 8.307806 3.719952 4.594422 6.798962 45 H 7.953371 6.666523 7.480542 9.285827 11.195888 46 H 5.599771 5.074412 4.191327 5.927633 9.422288 47 H 9.703194 8.499247 8.807763 10.712402 13.282494 48 H 7.902965 7.329400 6.275511 7.992178 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055936 0.000000 43 H 10.455584 7.578062 0.000000 44 H 5.572027 4.163240 9.349224 0.000000 45 H 11.632930 9.331827 2.300114 10.314452 0.000000 46 H 8.414605 7.799100 4.763048 7.313931 4.292613 47 H 13.168790 11.199491 4.723376 11.467316 2.457634 48 H 10.448732 9.981426 6.318035 8.882860 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832952 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522532570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100790610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3361 441. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2597 192. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000108 -0.000002087 -0.000001371 2 9 0.000000014 -0.000001195 -0.000000496 3 9 0.000000020 0.000000875 -0.000000237 4 8 0.000000126 0.000000946 0.000000328 5 7 -0.000000237 -0.000000398 0.000001213 6 7 0.000000231 -0.000000017 -0.000000623 7 7 0.000000255 0.000000235 0.000001783 8 7 -0.000000050 -0.000000736 0.000002700 9 7 -0.000000016 0.000001091 0.000000352 10 6 -0.000000102 -0.000000070 -0.000000052 11 6 -0.000000109 0.000000010 -0.000001054 12 6 0.000000031 -0.000000611 0.000000691 13 6 -0.000000031 0.000000388 -0.000000311 14 6 -0.000000014 0.000000470 -0.000001676 15 6 -0.000000023 -0.000000601 -0.000000529 16 6 -0.000000064 -0.000000452 -0.000000033 17 6 -0.000000022 0.000001130 0.000000097 18 6 0.000000022 -0.000001153 -0.000000914 19 6 0.000000209 -0.000000162 -0.000000212 20 6 -0.000000147 0.000001356 0.000000010 21 6 0.000000152 -0.000000777 0.000002222 22 6 0.000000060 -0.000001188 -0.000000798 23 6 -0.000000148 0.000000777 -0.000000522 24 6 0.000000100 -0.000000391 -0.000000478 25 6 0.000000059 0.000000176 0.000002687 26 6 0.000000104 -0.000000736 -0.000000624 27 6 -0.000000024 0.000000542 -0.000000188 28 6 -0.000000062 -0.000000490 -0.000000334 29 6 -0.000000034 0.000000867 0.000000209 30 6 0.000000011 0.000000438 -0.000000202 31 6 -0.000000209 0.000000831 0.000000330 32 1 0.000000084 -0.000000710 -0.000001247 33 1 0.000000016 -0.000000700 0.000000763 34 1 0.000000062 -0.000001328 0.000000445 35 1 -0.000000062 0.000001130 -0.000001344 36 1 -0.000000040 0.000000877 -0.000001653 37 1 -0.000000027 0.000000391 -0.000002252 38 1 -0.000000076 0.000000924 0.000000897 39 1 -0.000000197 0.000001597 0.000000173 40 1 -0.000000007 -0.000000695 -0.000000521 41 1 -0.000000122 0.000002035 0.000000096 42 1 0.000000068 -0.000001424 0.000001595 43 1 0.000000139 -0.000002074 -0.000000924 44 1 -0.000000065 0.000000754 0.000003028 45 1 0.000000084 -0.000001487 -0.000000933 46 1 -0.000000043 0.000000893 0.000000022 47 1 0.000000078 -0.000000824 -0.000000523 48 1 -0.000000101 0.000001572 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000072 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= -3.59D-11 DEPred=-4.06D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.40312051D-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= 3.14411411D-03 Quartic linear search produced a step of -0.21910. Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 -0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 -0.00000 -0.00001 -0.00588 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 -0.00000 -0.00001 0.00000 -0.00000 -2.82995 D6 -0.74460 0.00000 -0.00001 0.00000 -0.00000 -0.74460 D7 1.37092 0.00000 -0.00001 0.00000 -0.00000 1.37091 D8 3.03571 -0.00000 -0.00000 -0.00000 -0.00000 3.03571 D9 0.01154 -0.00000 -0.00000 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-3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 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 0.000006 0.000004 NO Predicted change in Energy=-1.136355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717614 2.594862 2 9 0 -3.548882 -0.960042 1.777151 3 9 0 -6.994221 -0.946773 -1.385117 4 8 0 -0.814732 0.224315 -1.276512 5 7 0 -2.100886 2.015151 0.698641 6 7 0 1.550640 -1.061467 0.252432 7 7 0 -1.835307 2.723421 -0.423138 8 7 0 -3.641091 3.568947 0.632042 9 7 0 8.615199 1.016046 -1.665428 10 6 0 -1.510278 -0.227872 -0.142812 11 6 0 -0.881169 -1.590437 0.278638 12 6 0 -1.349923 0.812076 0.993755 13 6 0 -2.997594 -0.431981 -0.467431 14 6 0 -0.814180 -2.562930 -0.903286 15 6 0 0.483994 -1.421575 0.894140 16 6 0 -3.942757 -0.784143 0.493869 17 6 0 -3.470355 -0.264292 -1.768847 18 6 0 2.651108 -0.991331 1.079926 19 6 0 -5.287148 -0.962653 0.219559 20 6 0 -4.810685 -0.434011 -2.097296 21 6 0 -3.184547 2.525724 1.303049 22 6 0 2.406355 -1.310057 2.386943 23 6 0 -5.698080 -0.780112 -1.091657 24 6 0 3.944750 -0.575512 0.504436 25 6 0 -2.785553 3.642715 -0.415880 26 6 0 5.143233 -0.716548 1.213982 27 6 0 3.977268 -0.024054 -0.781753 28 6 0 6.345933 -0.307036 0.661188 29 6 0 5.175252 0.386868 -1.344804 30 6 0 6.365633 0.248605 -0.623058 31 6 0 7.609860 0.672983 -1.200397 32 1 0 -1.538173 -2.008877 1.046694 33 1 0 -0.293294 1.071680 1.084123 34 1 0 -1.708869 0.423955 1.946037 35 1 0 -0.148199 -2.172068 -1.673116 36 1 0 -1.807157 -2.710114 -1.334747 37 1 0 -0.434985 -3.531417 -0.568728 38 1 0 -0.996049 1.174833 -1.371534 39 1 0 -2.754133 -0.000374 -2.537220 40 1 0 -5.985245 -1.232223 1.001574 41 1 0 -5.166324 -0.301488 -3.111706 42 1 0 -3.592535 2.113118 2.214402 43 1 0 3.089862 -1.315508 3.222833 44 1 0 -2.856058 4.391346 -1.191452 45 1 0 5.145771 -1.161740 2.202967 46 1 0 3.049067 0.078177 -1.331571 47 1 0 7.270708 -0.420682 1.215322 48 1 0 5.193830 0.815786 -2.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605634 4.266513 6.290416 0.000000 5 N 5.066120 3.480179 6.087673 2.960154 0.000000 6 N 2.560480 5.323549 8.701113 3.096108 4.795657 7 N 5.960113 4.620120 6.403914 2.831140 1.352985 8 N 7.148124 4.672421 5.975294 4.776761 2.188824 9 N 9.352005 12.795356 15.734841 9.471098 11.019143 10 C 3.850981 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124041 6.368029 2.390864 3.829409 12 C 3.657740 2.930790 6.372651 2.405412 1.448595 13 C 5.008649 2.370848 4.132818 2.418723 2.855217 14 C 3.924679 4.151215 6.406016 2.812122 5.018028 15 C 1.746906 4.154132 7.832251 3.017842 4.304755 16 C 5.227049 1.353844 3.587265 3.733066 3.357151 17 C 6.243282 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239148 9.955440 4.363787 5.636111 19 C 6.532831 2.334024 2.342934 4.863088 4.387380 20 C 7.389346 4.108552 2.353286 4.132157 4.599855 21 C 5.930223 3.536676 5.813612 4.191258 1.341758 22 C 1.716892 5.996599 10.135642 5.113766 5.850008 23 C 7.487793 3.589080 1.339357 4.989001 4.894739 24 C 3.983820 7.610663 11.107175 5.144334 6.580195 25 C 7.092869 5.155330 6.302040 4.038599 2.088036 26 C 4.711249 8.713743 12.414754 6.525728 7.759189 27 C 4.967388 8.004186 11.026742 4.823872 6.579809 28 C 6.084897 9.978935 13.511341 7.437213 8.760292 29 C 6.286411 9.363294 12.242397 5.992578 7.731051 30 C 6.763060 10.272265 13.434856 7.210078 8.749258 31 C 8.194839 11.664050 14.694792 8.436874 9.985307 32 H 2.779295 2.382556 6.067143 3.302696 4.078062 33 H 3.339789 3.899620 7.421167 2.561742 2.075120 34 H 3.325800 2.308596 6.396126 3.350247 2.059509 35 H 4.385398 4.993796 6.960770 2.518772 5.193363 36 H 4.793105 3.972439 5.478826 3.098253 5.152579 37 H 3.834846 4.670276 7.097215 3.840662 5.928395 38 H 5.210820 4.581360 6.362347 0.972311 2.492473 39 H 6.448022 4.490700 4.494592 2.324037 3.867799 40 H 6.939636 2.571278 2.606878 5.834842 5.072026 41 H 8.342155 5.191410 2.595902 4.751922 5.411328 42 H 5.804336 3.104417 5.821592 4.844610 2.128883 43 H 2.454333 6.803622 11.093147 6.153130 6.663985 44 H 8.041790 6.158730 6.757027 4.640947 3.128744 45 H 4.446546 8.707410 12.660962 7.039568 8.054171 46 H 4.890842 7.367155 10.095594 3.866953 5.864780 47 H 6.788565 10.847584 14.509557 8.485257 9.696753 48 H 7.106885 9.825577 12.351824 6.130603 7.992904 6 7 8 9 10 6 N 0.000000 7 N 5.123125 0.000000 8 N 6.966987 2.255920 0.000000 9 N 7.609353 10.661684 12.728406 0.000000 10 C 3.196923 2.982341 4.422284 10.314601 0.000000 11 C 2.488813 4.473505 5.861852 10.037637 1.558840 12 C 3.531712 2.428256 3.602863 10.315839 1.548867 13 C 4.647675 3.362950 4.198852 11.763883 1.535951 14 C 3.030255 5.405437 6.924491 10.114500 2.552522 15 C 1.295839 4.929034 6.479995 8.866221 2.545058 16 C 5.505689 4.193477 4.365717 12.868781 2.575219 17 C 5.470964 3.662068 4.526272 12.153625 2.547002 18 C 1.378657 6.015522 7.783861 6.865633 4.403986 19 C 6.838581 5.090718 4.838910 14.168404 3.864707 20 C 6.810387 4.650275 4.984066 13.510868 3.841248 21 C 6.032722 2.199831 1.321740 12.260710 3.532135 22 C 2.313047 6.492858 7.965925 7.770600 4.786523 23 C 7.377647 5.257631 5.110447 14.436944 4.329314 24 C 2.455896 6.719555 8.645103 5.390219 5.504282 25 C 6.432615 1.322165 1.354817 11.765964 4.084401 26 C 3.735007 7.950697 9.791244 4.831918 6.808003 27 C 2.834482 6.439197 8.540952 4.834573 5.528377 28 C 4.871456 8.791594 10.712831 3.509025 7.897641 29 C 4.217422 7.446938 9.579219 3.511681 6.820484 30 C 5.066254 8.568553 10.617648 2.595391 7.904912 31 C 6.467857 9.696371 11.761307 1.159592 9.225343 32 H 3.327041 4.964206 5.975477 10.936029 2.141888 33 H 2.939748 2.716227 4.201007 9.323324 2.162234 34 H 3.962218 3.304016 3.918041 10.953521 2.197181 35 H 2.797717 5.326781 7.104457 9.325303 2.824357 36 H 4.063493 5.509549 6.830679 11.073352 2.769544 37 H 3.273784 6.411326 7.882648 10.187639 3.500153 38 H 3.758181 2.000484 4.091741 9.617052 1.934365 39 H 5.238239 3.568283 4.854994 11.447919 2.707789 40 H 7.574954 5.907530 5.355637 15.011349 4.726909 41 H 7.550668 5.241578 5.596629 13.919698 4.710246 42 H 6.354492 3.227528 2.150735 12.856338 3.920776 43 H 3.355149 7.339165 8.710673 7.736963 5.802742 44 H 7.157999 2.101002 2.148895 11.966914 4.924220 45 H 4.091407 8.409897 10.102284 5.634196 7.118833 46 H 2.460312 5.628470 7.797401 5.654458 4.721699 47 H 5.835832 9.771870 11.632915 3.488634 8.887487 48 H 4.849656 7.531490 9.719595 3.493040 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860586 4.490286 17 C 3.557350 3.645102 1.394742 3.617762 4.905883 18 C 3.671235 4.389527 5.883453 4.290835 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828529 20 C 4.735344 4.804602 2.437983 4.682949 6.160974 21 C 4.826775 2.529446 3.452183 6.031663 5.404311 22 C 3.915530 4.533657 6.174231 4.771492 2.436466 23 C 5.073161 5.078432 2.793470 5.202538 6.524792 24 C 4.936655 5.495307 7.011510 5.345926 3.583926 25 C 5.612033 3.472841 4.080535 6.529465 6.168722 26 C 6.158894 6.674300 8.317524 6.586556 4.723121 27 C 5.213674 5.677192 6.993848 5.423894 4.118815 28 C 7.350134 7.783908 9.412273 7.668367 5.971498 29 C 6.574612 6.944607 8.260490 6.691004 5.503747 30 C 7.530688 7.903252 9.389219 7.715761 6.299608 31 C 8.911127 9.225582 10.690008 9.029056 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175105 2.618510 34 H 2.742824 1.089183 2.866752 4.223812 3.053051 35 H 2.164460 4.178692 3.549737 1.090386 2.748402 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726892 38 H 3.222264 2.418969 2.721293 3.771366 3.750352 39 H 3.737025 3.885829 2.128282 3.605531 4.927425 40 H 5.167451 5.066106 3.424094 5.669144 6.472902 41 H 5.614123 5.714871 3.422368 5.378885 7.016231 42 H 4.981466 2.865658 3.744825 6.269343 5.554749 43 H 4.951056 5.404359 7.173269 5.815708 3.496371 44 H 6.468622 4.455866 4.879418 7.253568 7.021089 45 H 6.341201 6.895810 8.601045 6.865359 4.848990 46 H 4.563310 5.029598 6.129364 4.699313 3.712498 47 H 8.288474 8.711146 10.405278 8.628043 6.867636 48 H 7.039485 7.344157 8.494939 7.041087 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490683 4.159617 6.817208 4.214695 4.792359 22 C 6.646167 7.273234 1.367401 8.000514 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761989 1.475671 9.244403 9.134916 25 C 4.665173 4.190963 7.298568 5.279316 4.852630 26 C 9.114733 9.126649 2.510810 10.480568 10.494040 27 C 8.058024 7.516593 2.481969 9.365522 8.895327 28 C 10.301106 10.112686 3.780917 11.659907 11.493280 29 C 9.374970 8.680457 3.761655 10.664438 10.047836 30 C 10.420029 9.915773 4.270280 11.745827 11.293778 31 C 11.766763 11.134307 5.706053 13.077629 12.501992 32 H 2.754563 3.834603 4.311215 3.979139 4.803563 33 H 4.136552 4.474145 3.595209 5.461187 5.726723 34 H 2.925500 4.168559 4.665037 4.208027 5.167777 35 H 4.584849 3.832167 4.099939 5.608360 4.993951 36 H 3.407930 2.989434 5.353596 4.192830 3.844906 37 H 4.580513 4.618210 4.323663 5.546479 5.574693 38 H 4.000050 2.889832 4.899354 5.051134 4.203160 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387773 4.640396 7.064539 4.038747 5.153882 43 H 7.562230 8.310137 2.211255 8.906091 9.565535 44 H 5.550397 4.731353 8.028775 6.047021 5.284429 45 H 9.255536 9.529867 2.741096 10.621645 10.869815 46 H 7.277460 6.543039 2.667870 8.542939 7.913556 47 H 11.242526 11.148998 4.656681 12.608926 12.527317 48 H 9.698944 8.749927 4.629152 10.934652 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793852 8.835347 0.000000 24 C 7.815519 2.539695 9.776173 0.000000 25 C 2.088440 7.703355 5.338622 7.996087 0.000000 26 C 8.937124 3.036214 11.083956 1.399895 9.193763 27 C 7.882853 3.763270 9.709790 1.399801 7.701611 28 C 9.963261 4.416397 12.180087 2.421224 10.007230 29 C 9.026188 4.946946 10.938705 2.420743 8.650887 30 C 10.005053 5.212045 12.116559 2.794831 9.762536 31 C 11.234728 6.624041 13.387478 4.230629 10.839713 32 H 4.831032 4.224206 4.836035 5.693069 5.969554 33 H 3.243689 3.828592 6.113499 4.583699 3.882214 34 H 2.647356 4.487344 5.156663 5.919506 4.135012 35 H 6.336105 4.873694 5.751245 4.903362 6.507533 36 H 6.022389 5.793515 4.350089 6.404964 6.493074 37 H 6.910326 4.663008 5.961820 5.391766 7.550941 38 H 3.710502 5.645988 5.099925 5.567268 3.194690 39 H 4.616718 7.252123 3.371122 7.379533 4.215823 40 H 4.696484 8.505542 2.160668 9.964097 6.001019 41 H 5.604518 9.412641 2.142998 9.806286 5.337816 42 H 1.080399 6.909021 4.871769 8.183116 3.147900 43 H 7.603213 1.079780 9.804560 2.944166 8.505570 44 H 3.132249 8.544231 5.901782 8.590501 1.080246 45 H 9.154313 2.749590 11.339722 2.161278 9.635718 46 H 7.196503 4.020897 8.792428 2.144873 6.898348 47 H 10.862843 5.081891 13.177283 3.404603 10.968154 48 H 9.294895 5.885240 11.078795 3.404178 8.681329 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387756 33 H 5.724548 4.787465 6.794046 6.022760 6.923382 34 H 6.984837 6.322476 8.189323 7.630342 8.475173 35 H 6.201059 4.735818 7.148501 5.915663 7.027964 36 H 7.666698 6.401585 8.731061 7.638418 8.720953 37 H 6.497543 5.640474 7.608559 6.886944 7.780740 38 H 6.924811 5.149666 7.760966 6.221460 7.457377 39 H 8.772276 6.956579 9.650651 8.027886 9.321810 40 H 11.142444 10.192723 12.370521 11.518838 12.544977 41 H 11.187977 9.439859 12.114736 10.513989 11.810250 42 H 9.236963 8.417028 10.346147 9.618834 10.521059 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791085 8.146039 10.496842 8.975594 10.125460 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236372 3.322794 0.000000 34 H 9.838738 2.599351 1.779409 0.000000 35 H 8.276790 3.058763 4.259733 4.719460 0.000000 36 H 10.007178 2.497068 4.737582 4.538237 1.776550 37 H 9.099203 2.478859 4.892903 4.857138 1.774753 38 H 8.622228 4.034567 2.556317 3.475371 3.465768 39 H 10.471526 4.284517 4.507677 4.623010 3.500547 40 H 13.903430 4.514607 6.141099 4.682129 6.489098 41 H 12.955059 5.776759 6.575484 6.169362 5.545285 42 H 11.799512 4.751293 3.639659 2.544305 6.733429 43 H 6.629438 5.160916 4.660310 5.261535 5.932036 44 H 11.106833 6.907168 4.771392 5.186528 7.116383 45 H 4.584848 6.835914 5.985266 7.040350 6.638592 46 H 4.601286 5.572675 4.241933 5.787938 3.924635 47 H 2.673354 8.952496 7.710932 9.048765 8.151724 48 H 2.675252 8.048000 6.473073 8.134707 6.157083 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807086 0.000000 39 H 3.112137 4.660652 2.414704 0.000000 40 H 5.009888 6.209471 6.026411 4.947787 0.000000 41 H 4.499229 6.267755 4.753831 2.497872 4.296042 42 H 6.248808 7.041073 4.525600 5.267606 4.288044 43 H 6.833539 5.631229 6.633602 8.310239 9.343366 44 H 7.179934 8.307800 3.719948 4.594418 6.798949 45 H 7.953370 6.666521 7.480547 9.285830 11.195885 46 H 5.599776 5.074417 4.191326 5.927638 9.422287 47 H 9.703195 8.499247 8.807767 10.712407 13.282491 48 H 7.902969 7.329406 6.275510 7.992184 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055952 0.000000 43 H 10.455584 7.578050 0.000000 44 H 5.572019 4.163240 9.349227 0.000000 45 H 11.632931 9.331817 2.300116 10.314461 0.000000 46 H 8.414610 7.799088 4.763047 7.313928 4.292612 47 H 13.168794 11.199480 4.723377 11.467325 2.457635 48 H 10.448739 9.981412 6.318033 8.882858 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524288916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102546946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2753 1645. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000040 -0.000001622 -0.000001136 2 9 0.000000032 -0.000001216 -0.000000459 3 9 -0.000000048 0.000000903 -0.000000262 4 8 -0.000000054 0.000000738 0.000000240 5 7 -0.000000028 -0.000000347 0.000001476 6 7 0.000000085 -0.000000147 -0.000000667 7 7 -0.000000131 0.000000303 0.000002072 8 7 -0.000000186 -0.000000550 0.000002586 9 7 -0.000000102 0.000001095 0.000000379 10 6 0.000000034 0.000000030 -0.000000014 11 6 0.000000009 -0.000000200 -0.000000988 12 6 0.000000075 -0.000000621 0.000000739 13 6 0.000000000 0.000000310 -0.000000264 14 6 -0.000000016 0.000000558 -0.000001631 15 6 0.000000022 -0.000000699 -0.000000823 16 6 0.000000059 -0.000000368 -0.000000146 17 6 -0.000000074 0.000001146 0.000000051 18 6 0.000000045 -0.000000685 -0.000000766 19 6 0.000000021 -0.000000204 -0.000000334 20 6 -0.000000067 0.000001388 0.000000003 21 6 0.000000088 -0.000001104 0.000001871 22 6 0.000000140 -0.000001648 -0.000000934 23 6 -0.000000052 0.000000679 -0.000000346 24 6 0.000000019 -0.000000331 -0.000000453 25 6 0.000000292 0.000000384 0.000002563 26 6 -0.000000002 -0.000000819 -0.000000638 27 6 -0.000000045 0.000000527 -0.000000079 28 6 -0.000000021 -0.000000472 -0.000000249 29 6 -0.000000149 0.000000848 0.000000068 30 6 -0.000000085 0.000000405 -0.000000057 31 6 0.000000142 0.000000866 0.000000149 32 1 0.000000047 -0.000000723 -0.000001225 33 1 0.000000051 -0.000000731 0.000000814 34 1 0.000000077 -0.000001354 0.000000407 35 1 -0.000000057 0.000001103 -0.000001370 36 1 -0.000000050 0.000000880 -0.000001663 37 1 -0.000000023 0.000000374 -0.000002267 38 1 -0.000000098 0.000000914 0.000000862 39 1 -0.000000091 0.000001715 0.000000204 40 1 0.000000027 -0.000000723 -0.000000505 41 1 -0.000000123 0.000002067 0.000000102 42 1 0.000000033 -0.000001511 0.000001566 43 1 0.000000148 -0.000002166 -0.000000928 44 1 -0.000000054 0.000000841 0.000003114 45 1 0.000000094 -0.000001435 -0.000000915 46 1 -0.000000033 0.000000851 -0.000000015 47 1 0.000000089 -0.000000783 -0.000000496 48 1 -0.000000080 0.000001531 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000000864 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 0.000000093 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= -3.00D-11 DEPred=-1.14D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.93316561D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -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 0.000180 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.909858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751556 -1.717580 2.594882 2 9 0 -3.548903 -0.960090 1.777138 3 9 0 -6.994204 -0.946788 -1.385173 4 8 0 -0.814725 0.224333 -1.276478 5 7 0 -2.100907 2.015152 0.698668 6 7 0 1.550641 -1.061460 0.252441 7 7 0 -1.835278 2.723449 -0.423082 8 7 0 -3.641116 3.568942 0.632031 9 7 0 8.615197 1.016000 -1.665485 10 6 0 -1.510282 -0.227866 -0.142789 11 6 0 -0.881167 -1.590430 0.278659 12 6 0 -1.349952 0.812074 0.993789 13 6 0 -2.997592 -0.431982 -0.467429 14 6 0 -0.814176 -2.562921 -0.903265 15 6 0 0.483998 -1.421561 0.894156 16 6 0 -3.942764 -0.784170 0.493853 17 6 0 -3.470340 -0.264269 -1.768847 18 6 0 2.651112 -0.991316 1.079931 19 6 0 -5.287150 -0.962687 0.219524 20 6 0 -4.810664 -0.433993 -2.097315 21 6 0 -3.184601 2.525704 1.303034 22 6 0 2.406364 -1.310031 2.386952 23 6 0 -5.698068 -0.780123 -1.091694 24 6 0 3.944754 -0.575507 0.504431 25 6 0 -2.785527 3.642740 -0.415848 26 6 0 5.143237 -0.716520 1.213979 27 6 0 3.977269 -0.024086 -0.781773 28 6 0 6.345936 -0.307021 0.661173 29 6 0 5.175251 0.386823 -1.344838 30 6 0 6.365633 0.248584 -0.623089 31 6 0 7.609859 0.672947 -1.200442 32 1 0 -1.538167 -2.008873 1.046717 33 1 0 -0.293324 1.071679 1.084184 34 1 0 -1.708918 0.423944 1.946059 35 1 0 -0.148201 -2.172056 -1.673098 36 1 0 -1.807155 -2.710111 -1.334723 37 1 0 -0.434974 -3.531406 -0.568710 38 1 0 -0.996029 1.174854 -1.371486 39 1 0 -2.754111 -0.000329 -2.537206 40 1 0 -5.985253 -1.232279 1.001526 41 1 0 -5.166292 -0.301451 -3.111726 42 1 0 -3.592630 2.113074 2.214358 43 1 0 3.089874 -1.315479 3.222839 44 1 0 -2.855996 4.391390 -1.191405 45 1 0 5.145777 -1.161683 2.202978 46 1 0 3.049067 0.078128 -1.331594 47 1 0 7.270711 -0.420648 1.215310 48 1 0 5.193827 0.815713 -2.340346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442572 0.000000 3 F 8.742526 4.676589 0.000000 4 O 4.605615 4.266515 6.290413 0.000000 5 N 5.066108 3.480208 6.087679 2.960152 0.000000 6 N 2.560481 5.323563 8.701110 3.096097 4.795671 7 N 5.960080 4.620166 6.403966 2.831147 1.352985 8 N 7.148123 4.672462 5.975293 4.776746 2.188824 9 N 9.352007 12.795386 15.734818 9.471087 11.019183 10 C 3.850974 2.894520 5.668666 1.404825 2.467390 11 C 2.836695 3.124033 6.368032 2.390863 3.829411 12 C 3.657729 2.930799 6.372648 2.405414 1.448594 13 C 5.008655 2.370848 4.132818 2.418722 2.855222 14 C 3.924685 4.151187 6.406002 2.812129 5.018029 15 C 1.746907 4.154142 7.832257 3.017830 4.304757 16 C 5.227066 1.353844 3.587265 3.733065 3.357170 17 C 6.243288 3.614463 3.609800 2.744713 3.627635 18 C 2.535912 6.239171 9.955443 4.363770 5.636124 19 C 6.532852 2.334024 2.342934 4.863088 4.387397 20 C 7.389357 4.108552 2.353286 4.132154 4.599849 21 C 5.930233 3.536700 5.813581 4.191241 1.341758 22 C 1.716892 5.996627 10.135657 5.113746 5.850011 23 C 7.487811 3.589079 1.339357 4.988999 4.894745 24 C 3.983821 7.610688 11.107171 5.144319 6.580217 25 C 7.092847 5.155382 6.302088 4.038595 2.088036 26 C 4.711250 8.713769 12.414753 6.525710 7.759201 27 C 4.967389 8.004211 11.026726 4.823863 6.579849 28 C 6.084899 9.978963 13.511335 7.437196 8.760310 29 C 6.286413 9.363320 12.242377 5.992570 7.731096 30 C 6.763061 10.272293 13.434840 7.210066 8.749291 31 C 8.194842 11.664080 14.694772 8.436863 9.985345 32 H 2.779299 2.382544 6.067161 3.302697 4.078061 33 H 3.339753 3.899623 7.421167 2.561753 2.075118 34 H 3.325812 2.308599 6.396113 3.350249 2.059510 35 H 4.385404 4.993772 6.960743 2.518777 5.193365 36 H 4.793111 3.972396 5.478808 3.098268 5.152579 37 H 3.834858 4.670248 7.097208 3.840667 5.928396 38 H 5.210787 4.581374 6.362363 0.972311 2.492468 39 H 6.448021 4.490701 4.494591 2.324032 3.867780 40 H 6.939662 2.571277 2.606879 5.834842 5.072048 41 H 8.342166 5.191410 2.595902 4.751918 5.411316 42 H 5.804366 3.104418 5.821518 4.844588 2.128883 43 H 2.454332 6.803655 11.093166 6.153110 6.663989 44 H 8.041760 6.158790 6.757103 4.640947 3.128745 45 H 4.446548 8.707436 12.660970 7.039548 8.054170 46 H 4.890842 7.367178 10.095574 3.866950 5.864832 47 H 6.788566 10.847612 14.509553 8.485239 9.696765 48 H 7.106886 9.825603 12.351796 6.130599 7.992960 6 7 8 9 10 6 N 0.000000 7 N 5.123116 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609351 10.661678 12.728444 0.000000 10 C 3.196926 2.982356 4.422279 10.314607 0.000000 11 C 2.488812 4.473513 5.861852 10.037634 1.558841 12 C 3.531737 2.428255 3.602864 10.315886 1.548867 13 C 4.647675 3.362988 4.198849 11.763879 1.535951 14 C 3.030248 5.405454 6.924483 10.114481 2.552522 15 C 1.295839 4.929023 6.479999 8.866220 2.545057 16 C 5.505694 4.193526 4.365738 12.868789 2.575220 17 C 5.470957 3.662099 4.526244 12.153599 2.547001 18 C 1.378657 6.015499 7.783875 6.865634 4.403987 19 C 6.838584 5.090772 4.838931 14.168405 3.864708 20 C 6.810380 4.650313 4.984040 13.510836 3.841248 21 C 6.032745 2.199831 1.321740 12.260773 3.532124 22 C 2.313046 6.492825 7.965936 7.770603 4.786521 23 C 7.377644 5.257680 5.110445 14.436926 4.329314 24 C 2.455895 6.719536 8.645124 5.390220 5.504285 25 C 6.432609 1.322165 1.354817 11.765962 4.084409 26 C 3.735008 7.950662 9.791257 4.831919 6.808004 27 C 2.834479 6.439201 8.540989 4.834573 5.528385 28 C 4.871457 8.791565 10.712849 3.509026 7.897644 29 C 4.217419 7.446944 9.579260 3.511681 6.820492 30 C 5.066253 8.568542 10.617680 2.595391 7.904918 31 C 6.467856 9.696363 11.761343 1.159592 9.225349 32 H 3.327041 4.964217 5.975481 10.936028 2.141888 33 H 2.939777 2.716214 4.201009 9.323386 2.162236 34 H 3.962259 3.304016 3.918045 10.953590 2.197180 35 H 2.797711 5.326794 7.104445 9.325282 2.824356 36 H 4.063488 5.509578 6.830669 11.073334 2.769545 37 H 3.273773 6.411339 7.882644 10.187611 3.500153 38 H 3.758160 2.000489 4.091726 9.617033 1.934367 39 H 5.238227 3.568296 4.854950 11.447881 2.707788 40 H 7.574960 5.907587 5.355673 15.011357 4.726909 41 H 7.550658 5.241610 5.596590 13.919653 4.710246 42 H 6.354528 3.227528 2.150735 12.856430 3.920755 43 H 3.355149 7.339129 8.710688 7.736969 5.802740 44 H 7.157983 2.101002 2.148895 11.966883 4.924232 45 H 4.091411 8.409850 10.102286 5.634197 7.118831 46 H 2.460306 5.628494 7.797445 5.654457 4.721711 47 H 5.835834 9.771833 11.632928 3.488635 8.887487 48 H 4.849652 7.531513 9.719646 3.493039 7.131858 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529338 0.000000 14 C 1.532049 3.908511 3.081908 0.000000 15 C 1.506993 2.891785 3.867124 2.493729 0.000000 16 C 3.173285 3.085548 1.393359 3.860564 4.490293 17 C 3.557358 3.645095 1.394742 3.617767 4.905883 18 C 3.671235 4.389550 5.883454 4.290831 2.217207 19 C 4.450870 4.387573 2.448597 4.881485 5.828537 20 C 4.735351 4.804595 2.437983 4.682948 6.160977 21 C 4.826770 2.529447 3.452162 6.031648 5.404322 22 C 3.915530 4.533667 6.174237 4.771492 2.436466 23 C 5.073165 5.078429 2.793471 5.202525 6.524797 24 C 4.936654 5.495339 7.011510 5.345918 3.583926 25 C 5.612040 3.472841 4.080562 6.529473 6.168715 26 C 6.158895 6.674323 8.317524 6.586554 4.723122 27 C 5.213670 5.677241 6.993846 5.423873 4.118813 28 C 7.350134 7.783938 9.412272 7.668361 5.971499 29 C 6.574608 6.944659 8.260487 6.690980 5.503744 30 C 7.530686 7.903294 9.389216 7.715745 6.299607 31 C 8.911124 9.225628 10.690004 9.029038 7.717008 32 H 1.093918 2.827714 2.628524 2.152571 2.111247 33 H 2.842754 1.091800 3.461439 4.175112 2.618508 34 H 2.742826 1.089183 2.866743 4.223810 3.053075 35 H 2.164460 4.178698 3.549722 1.090386 2.748402 36 H 2.171207 4.246973 2.712786 1.092624 3.446395 37 H 2.164373 4.705784 4.022896 1.092559 2.726891 38 H 3.222261 2.418966 2.721305 3.771374 3.750331 39 H 3.737036 3.885818 2.128282 3.605549 4.927422 40 H 5.167447 5.066109 3.424095 5.669116 6.472910 41 H 5.614132 5.714862 3.422368 5.378890 7.016232 42 H 4.981456 2.865658 3.744778 6.269315 5.554770 43 H 4.951056 5.404368 7.173276 5.815708 3.496371 44 H 6.468632 4.455866 4.879458 7.253585 7.021076 45 H 6.341205 6.895821 8.601047 6.865367 4.848994 46 H 4.563304 5.029657 6.129362 4.699282 3.712494 47 H 8.288475 8.711171 10.405277 8.628041 6.867637 48 H 7.039479 7.344216 8.494934 7.041056 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623111 6.790899 0.000000 19 C 1.383654 2.782482 7.984806 0.000000 20 C 2.755000 1.390384 8.129182 2.423695 0.000000 21 C 3.490680 4.159573 6.817240 4.214686 4.792312 22 C 6.646185 7.273233 1.367401 8.000534 8.541755 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890284 7.761976 1.475671 9.244410 9.134902 25 C 4.665221 4.190978 7.298553 5.279372 4.852654 26 C 9.114745 9.126636 2.510811 10.480578 10.494029 27 C 8.058032 7.516574 2.481969 9.365523 8.895305 28 C 10.301117 10.112670 3.780918 11.659916 11.493263 29 C 9.374978 8.680435 3.761655 10.664438 10.047809 30 C 10.420038 9.915752 4.270280 11.745830 11.293754 31 C 11.766772 11.134283 5.706053 13.077631 12.501963 32 H 2.754567 3.834622 4.311217 3.979148 4.803584 33 H 4.136553 4.474144 3.595229 5.461188 5.726721 34 H 2.925493 4.168545 4.665083 4.208018 5.167761 35 H 4.584824 3.832157 4.099935 5.608332 4.993935 36 H 3.407897 2.989446 5.353592 4.192796 3.844909 37 H 4.580495 4.618220 4.323656 5.546462 5.574699 38 H 4.000064 2.889842 4.899324 5.051150 4.203172 39 H 3.348824 1.083062 6.578919 3.865485 2.147319 40 H 2.151812 3.864815 8.640082 1.082384 3.408773 41 H 3.837999 2.163553 8.897062 3.398391 1.083083 42 H 3.387736 4.640327 7.064594 4.038696 5.153802 43 H 7.562252 8.310137 2.211255 8.906116 9.565540 44 H 5.550457 4.731386 8.028744 6.047095 5.284478 45 H 9.255550 9.529859 2.741097 10.621660 10.869810 46 H 7.277466 6.543019 2.667870 8.542937 7.913531 47 H 11.242538 11.148983 4.656682 12.608936 12.527302 48 H 9.698949 8.749901 4.629152 10.934648 10.085171 21 22 23 24 25 21 C 0.000000 22 C 6.866341 0.000000 23 C 4.793822 8.835360 0.000000 24 C 7.815560 2.539696 9.776169 0.000000 25 C 2.088441 7.703334 5.338668 7.996074 0.000000 26 C 8.937161 3.036214 11.083956 1.399895 9.193736 27 C 7.882908 3.763272 9.709778 1.399801 7.701618 28 C 9.963305 4.416398 12.180082 2.421225 10.007207 29 C 9.026249 4.946949 10.938689 2.420743 8.650896 30 C 10.005109 5.212048 12.116547 2.794832 9.762529 31 C 11.234789 6.624044 13.387463 4.230630 10.839710 32 H 4.831027 4.224208 4.836052 5.693069 5.969566 33 H 3.243696 3.828585 6.113499 4.583737 3.882206 34 H 2.647360 4.487382 5.156650 5.919561 4.135014 35 H 6.336090 4.873694 5.751220 4.903353 6.507535 36 H 6.022364 5.793515 4.350071 6.404956 6.493092 37 H 6.910315 4.663008 5.961814 5.391751 7.550949 38 H 3.710486 5.645953 5.099940 5.567240 3.194684 39 H 4.616666 7.252113 3.371122 7.379510 4.215815 40 H 4.696487 8.505568 2.160668 9.964110 6.001083 41 H 5.604463 9.412641 2.142998 9.806266 5.337831 42 H 1.080399 6.909079 4.871697 8.183183 3.147900 43 H 7.603248 1.079780 9.804577 2.944168 8.505546 44 H 3.132250 8.544195 5.901852 8.590467 1.080246 45 H 9.154339 2.749589 11.339728 2.161278 9.635679 46 H 7.196563 4.020900 8.792412 2.144873 6.898372 47 H 10.862884 5.081892 13.177280 3.404603 10.968123 48 H 9.294964 5.885243 11.078773 3.404179 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807299 6.140260 8.074901 7.518569 8.387754 33 H 5.724570 4.787532 6.794080 6.022831 6.923437 34 H 6.984886 6.322541 8.189378 7.630410 8.475237 35 H 6.201058 4.735793 7.148495 5.915636 7.027948 36 H 7.666697 6.401566 8.731055 7.638396 8.720938 37 H 6.497539 5.640442 7.608549 6.886909 7.780716 38 H 6.924775 5.149651 7.760934 6.221446 7.457355 39 H 8.772253 6.956550 9.650624 8.027852 9.321778 40 H 11.142462 10.192730 12.370536 11.518844 12.544988 41 H 11.187958 9.439827 12.114710 10.513950 11.810214 42 H 9.237031 8.417104 10.346224 9.618917 10.521142 43 H 2.934377 4.300243 4.263925 5.301915 5.288483 44 H 9.791034 8.146026 10.496793 8.975580 10.125427 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236432 3.322775 0.000000 34 H 9.838805 2.599340 1.779409 0.000000 35 H 8.276771 3.058763 4.259751 4.719465 0.000000 36 H 10.007160 2.497067 4.737586 4.538224 1.776550 37 H 9.099177 2.478860 4.892904 4.857138 1.774753 38 H 8.622208 4.034568 2.556316 3.475368 3.465774 39 H 10.471491 4.284538 4.507675 4.622997 3.500550 40 H 13.903440 4.514611 6.141100 4.682121 6.489066 41 H 12.955018 5.776783 6.575482 6.169345 5.545273 42 H 11.799601 4.751278 3.639673 2.544311 6.733405 43 H 6.629443 5.160918 4.660301 5.261575 5.932036 44 H 11.106801 6.907186 4.771380 5.186530 7.116389 45 H 4.584848 6.835919 5.985268 7.040388 6.638601 46 H 4.601286 5.572670 4.242017 5.788007 3.924598 47 H 2.673356 8.952498 7.710958 9.048816 8.151723 48 H 2.675252 8.047995 6.473157 8.134780 6.157048 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968908 4.807090 0.000000 39 H 3.112171 4.660673 2.414707 0.000000 40 H 5.009846 6.209447 6.026428 4.947787 0.000000 41 H 4.499243 6.267768 4.753842 2.497872 4.296042 42 H 6.248760 7.041052 4.525580 5.267537 4.288006 43 H 6.833539 5.631228 6.633565 8.310229 9.343399 44 H 7.179966 8.307815 3.719948 4.594426 6.799032 45 H 7.953378 6.666531 7.480507 9.285813 11.195906 46 H 5.599748 5.074374 4.191324 5.927608 9.422291 47 H 9.703193 8.499243 8.807731 10.712381 13.282509 48 H 7.902940 7.329362 6.275507 7.992146 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055866 0.000000 43 H 10.455585 7.578118 0.000000 44 H 5.572060 4.163240 9.349186 0.000000 45 H 11.632921 9.331877 2.300110 10.314399 0.000000 46 H 8.414576 7.799162 4.763052 7.313936 4.292613 47 H 13.168770 11.199555 4.723377 11.467266 2.457634 48 H 10.448692 9.981499 6.318040 8.882860 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832941 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7513663212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7091921434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2948 326. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2255 83. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000178 -0.000002093 -0.000001455 2 9 0.000000032 -0.000001159 -0.000000536 3 9 0.000000021 0.000000886 -0.000000222 4 8 0.000000279 0.000001073 0.000000399 5 7 0.000000031 -0.000000894 0.000001228 6 7 0.000000222 -0.000000058 -0.000000676 7 7 0.000000230 0.000000334 0.000001706 8 7 0.000000228 -0.000000629 0.000002372 9 7 -0.000000099 0.000001064 0.000000414 10 6 -0.000000183 -0.000000078 0.000000007 11 6 -0.000000152 0.000000152 -0.000001195 12 6 0.000000110 -0.000000757 0.000000674 13 6 -0.000000026 0.000000434 -0.000000238 14 6 0.000000006 0.000000491 -0.000001667 15 6 0.000000017 -0.000000610 -0.000000429 16 6 -0.000000247 -0.000000500 -0.000000010 17 6 0.000000121 0.000001156 0.000000191 18 6 -0.000000169 -0.000001195 -0.000000896 19 6 0.000000272 -0.000000109 -0.000000328 20 6 -0.000000407 0.000001295 0.000000020 21 6 0.000000166 -0.000000416 0.000002196 22 6 0.000000112 -0.000001185 -0.000000678 23 6 -0.000000065 0.000000763 -0.000000395 24 6 0.000000150 -0.000000382 -0.000000511 25 6 -0.000000467 0.000000208 0.000002873 26 6 0.000000191 -0.000000716 -0.000000674 27 6 -0.000000079 0.000000547 -0.000000179 28 6 -0.000000087 -0.000000421 -0.000000490 29 6 0.000000119 0.000000850 0.000000289 30 6 0.000000062 0.000000426 -0.000000127 31 6 -0.000000225 0.000000823 0.000000318 32 1 0.000000069 -0.000000761 -0.000001212 33 1 0.000000026 -0.000000681 0.000000734 34 1 0.000000054 -0.000001295 0.000000438 35 1 -0.000000045 0.000001137 -0.000001355 36 1 -0.000000050 0.000000865 -0.000001662 37 1 -0.000000008 0.000000371 -0.000002271 38 1 -0.000000110 0.000000854 0.000000915 39 1 -0.000000188 0.000001596 0.000000112 40 1 0.000000028 -0.000000678 -0.000000565 41 1 -0.000000112 0.000002044 0.000000046 42 1 0.000000032 -0.000001479 0.000001704 43 1 0.000000102 -0.000002054 -0.000000954 44 1 -0.000000067 0.000000644 0.000003098 45 1 0.000000067 -0.000001519 -0.000000882 46 1 -0.000000079 0.000000888 0.000000003 47 1 0.000000045 -0.000000818 -0.000000537 48 1 -0.000000108 0.000001587 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000117 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= 6.00D-11 DEPred=-4.91D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.69335801D-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= 3.14411412D-03 Quartic linear search produced a step of -0.78746. Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 0.00000 2.64455 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87676 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0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.137766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717594 2.594870 2 9 0 -3.548889 -0.960044 1.777146 3 9 0 -6.994212 -0.946784 -1.385140 4 8 0 -0.814728 0.224326 -1.276503 5 7 0 -2.100901 2.015151 0.698653 6 7 0 1.550642 -1.061461 0.252436 7 7 0 -1.835319 2.723430 -0.423121 8 7 0 -3.641111 3.568942 0.632056 9 7 0 8.615205 1.016010 -1.665451 10 6 0 -1.510278 -0.227865 -0.142806 11 6 0 -0.881167 -1.590430 0.278643 12 6 0 -1.349933 0.812080 0.993765 13 6 0 -2.997592 -0.431979 -0.467433 14 6 0 -0.814173 -2.562922 -0.903281 15 6 0 0.483996 -1.421565 0.894146 16 6 0 -3.942759 -0.784145 0.493862 17 6 0 -3.470347 -0.264291 -1.768851 18 6 0 2.651110 -0.991321 1.079929 19 6 0 -5.287147 -0.962661 0.219545 20 6 0 -4.810674 -0.434014 -2.097308 21 6 0 -3.184567 2.525716 1.303058 22 6 0 2.406357 -1.310037 2.386949 23 6 0 -5.698073 -0.780120 -1.091674 24 6 0 3.944754 -0.575509 0.504435 25 6 0 -2.785568 3.642721 -0.415861 26 6 0 5.143237 -0.716546 1.213980 27 6 0 3.977271 -0.024060 -0.781757 28 6 0 6.345938 -0.307043 0.661181 29 6 0 5.175255 0.386852 -1.344814 30 6 0 6.365637 0.248589 -0.623069 31 6 0 7.609865 0.672956 -1.200414 32 1 0 -1.538171 -2.008871 1.046698 33 1 0 -0.293305 1.071690 1.084138 34 1 0 -1.708880 0.423952 1.946043 35 1 0 -0.148190 -2.172060 -1.673109 36 1 0 -1.807149 -2.710105 -1.334746 37 1 0 -0.434980 -3.531409 -0.568722 38 1 0 -0.996054 1.174842 -1.371527 39 1 0 -2.754122 -0.000369 -2.537220 40 1 0 -5.985248 -1.232234 1.001556 41 1 0 -5.166308 -0.301491 -3.111719 42 1 0 -3.592558 2.113102 2.214406 43 1 0 3.089864 -1.315483 3.222839 44 1 0 -2.856071 4.391356 -1.191429 45 1 0 5.145775 -1.161732 2.202968 46 1 0 3.049069 0.078171 -1.331574 47 1 0 7.270713 -0.420689 1.215314 48 1 0 5.193834 0.815763 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442559 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605628 4.266514 6.290415 0.000000 5 N 5.066113 3.480174 6.087672 2.960157 0.000000 6 N 2.560480 5.323556 8.701111 3.096107 4.795666 7 N 5.960105 4.620117 6.403916 2.831145 1.352985 8 N 7.148116 4.672414 5.975295 4.776765 2.188824 9 N 9.352006 12.795369 15.734836 9.471098 11.019174 10 C 3.850978 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368028 2.390864 3.829409 12 C 3.657733 2.930788 6.372651 2.405413 1.448594 13 C 5.008649 2.370848 4.132818 2.418723 2.855216 14 C 3.924682 4.151214 6.406010 2.812125 5.018029 15 C 1.746906 4.154137 7.832251 3.017840 4.304756 16 C 5.227054 1.353844 3.587265 3.733066 3.357148 17 C 6.243282 3.614463 3.609800 2.744716 3.627646 18 C 2.535912 6.239157 9.955440 4.363783 5.636120 19 C 6.532837 2.334024 2.342934 4.863088 4.387377 20 C 7.389347 4.108552 2.353286 4.132156 4.599857 21 C 5.930217 3.536668 5.813610 4.191260 1.341758 22 C 1.716892 5.996608 10.135645 5.113759 5.850008 23 C 7.487797 3.589080 1.339356 4.989001 4.894738 24 C 3.983821 7.610673 11.107174 5.144331 6.580211 25 C 7.092861 5.155326 6.302043 4.038605 2.088036 26 C 4.711250 8.713754 12.414754 6.525726 7.759205 27 C 4.967388 8.004195 11.026737 4.823871 6.579830 28 C 6.084898 9.978947 13.511339 7.437211 8.760312 29 C 6.286412 9.363304 12.242392 5.992578 7.731077 30 C 6.763060 10.272276 13.434852 7.210077 8.749283 31 C 8.194840 11.664063 14.694787 8.436874 9.985335 32 H 2.779299 2.382557 6.067145 3.302696 4.078058 33 H 3.339780 3.899620 7.421168 2.561744 2.075120 34 H 3.325794 2.308594 6.396127 3.350247 2.059509 35 H 4.385398 4.993796 6.960765 2.518777 5.193368 36 H 4.793110 3.972435 5.478819 3.098255 5.152577 37 H 3.834853 4.670273 7.097208 3.840665 5.928395 38 H 5.210817 4.581359 6.362341 0.972311 2.492479 39 H 6.448019 4.490700 4.494592 2.324036 3.867802 40 H 6.939644 2.571278 2.606877 5.834842 5.072023 41 H 8.342155 5.191410 2.595902 4.751921 5.411330 42 H 5.804331 3.104405 5.821588 4.844611 2.128883 43 H 2.454333 6.803632 11.093151 6.153123 6.663984 44 H 8.041782 6.158728 6.757032 4.640954 3.128744 45 H 4.446547 8.707421 12.660964 7.039565 8.054182 46 H 4.890842 7.367163 10.095588 3.866953 5.864802 47 H 6.788566 10.847597 14.509556 8.485255 9.696773 48 H 7.106885 9.825587 12.351817 6.130604 7.992934 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609351 10.661713 12.728444 0.000000 10 C 3.196925 2.982343 4.422285 10.314606 0.000000 11 C 2.488813 4.473507 5.861852 10.037635 1.558840 12 C 3.531721 2.428256 3.602863 10.315861 1.548867 13 C 4.647676 3.362952 4.198853 11.763884 1.535951 14 C 3.030250 5.405443 6.924492 10.114487 2.552523 15 C 1.295839 4.929036 6.479997 8.866221 2.545058 16 C 5.505692 4.193476 4.365714 12.868786 2.575220 17 C 5.470961 3.662074 4.526277 12.153618 2.547002 18 C 1.378657 6.015528 7.783870 6.865633 4.403986 19 C 6.838582 5.090717 4.838907 14.168407 3.864707 20 C 6.810384 4.650279 4.984071 13.510859 3.841248 21 C 6.032732 2.199831 1.321740 12.260746 3.532135 22 C 2.313047 6.492854 7.965925 7.770601 4.786521 23 C 7.377645 5.257632 5.110448 14.436940 4.329314 24 C 2.455896 6.719568 8.645120 5.390219 5.504285 25 C 6.432624 1.322165 1.354817 11.765998 4.084404 26 C 3.735006 7.950709 9.791262 4.831918 6.808006 27 C 2.834481 6.439218 8.540976 4.834573 5.528381 28 C 4.871455 8.791612 10.712854 3.509026 7.897645 29 C 4.217421 7.446963 9.579250 3.511681 6.820488 30 C 5.066253 8.568576 10.617678 2.595391 7.904916 31 C 6.467856 9.696398 11.761341 1.159592 9.225347 32 H 3.327042 4.964206 5.975474 10.936028 2.141887 33 H 2.939762 2.716226 4.201006 9.323352 2.162235 34 H 3.962227 3.304016 3.918041 10.953545 2.197180 35 H 2.797710 5.326791 7.104463 9.325285 2.824359 36 H 4.063488 5.509552 6.830678 11.073337 2.769543 37 H 3.273780 6.411331 7.882648 10.187624 3.500153 38 H 3.758186 2.000491 4.091746 9.617064 1.934365 39 H 5.238233 3.568290 4.855002 11.447909 2.707789 40 H 7.574957 5.907528 5.355632 15.011354 4.726909 41 H 7.550663 5.241584 5.596636 13.919685 4.710246 42 H 6.354501 3.227528 2.150735 12.856375 3.920774 43 H 3.355149 7.339160 8.710671 7.736966 5.802740 44 H 7.158007 2.101002 2.148895 11.966947 4.924223 45 H 4.091407 8.409904 10.102297 5.634197 7.118834 46 H 2.460311 5.628492 7.797425 5.654457 4.721703 47 H 5.835832 9.771887 11.632938 3.488634 8.887490 48 H 4.849655 7.531521 9.719631 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860583 4.490289 17 C 3.557349 3.645103 1.394742 3.617759 4.905881 18 C 3.671235 4.389535 5.883453 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881503 5.828531 20 C 4.735343 4.804603 2.437983 4.682944 6.160973 21 C 4.826773 2.529446 3.452182 6.031661 5.404313 22 C 3.915531 4.533657 6.174232 4.771493 2.436466 23 C 5.073161 5.078433 2.793471 5.202533 6.524792 24 C 4.936654 5.495320 7.011511 5.345920 3.583926 25 C 5.612036 3.472841 4.080538 6.529470 6.168724 26 C 6.158893 6.674312 8.317525 6.586550 4.723121 27 C 5.213672 5.677209 6.993848 5.423885 4.118815 28 C 7.350133 7.783923 9.412275 7.668358 5.971498 29 C 6.574610 6.944627 8.260491 6.690992 5.503746 30 C 7.530686 7.903271 9.389220 7.715750 6.299607 31 C 8.911125 9.225603 10.690009 9.029043 7.717008 32 H 1.093918 2.827720 2.628515 2.152571 2.111247 33 H 2.842760 1.091800 3.461439 4.175109 2.618513 34 H 2.742821 1.089183 2.866752 4.223809 3.053052 35 H 2.164460 4.178695 3.549736 1.090386 2.748399 36 H 2.171207 4.246975 2.712793 1.092624 3.446395 37 H 2.164373 4.705783 4.022898 1.092559 2.726892 38 H 3.222265 2.418973 2.721289 3.771368 3.750353 39 H 3.737023 3.885830 2.128281 3.605529 4.927421 40 H 5.167451 5.066105 3.424095 5.669140 6.472905 41 H 5.614121 5.714872 3.422368 5.378880 7.016228 42 H 4.981463 2.865658 3.744821 6.269338 5.554751 43 H 4.951057 5.404358 7.173270 5.815709 3.496371 44 H 6.468626 4.455866 4.879422 7.253576 7.021091 45 H 6.341201 6.895819 8.601046 6.865355 4.848990 46 H 4.563308 5.029616 6.129364 4.699303 3.712497 47 H 8.288473 8.711161 10.405280 8.628035 6.867636 48 H 7.039483 7.344179 8.494939 7.041074 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790902 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490678 4.159620 6.817218 4.214691 4.792360 22 C 6.646172 7.273232 1.367401 8.000519 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890278 7.761985 1.475671 9.244406 9.134911 25 C 4.665172 4.190972 7.298574 5.279316 4.852637 26 C 9.114739 9.126645 2.510810 10.480572 10.494036 27 C 8.058028 7.516587 2.481969 9.365523 8.895320 28 C 10.301111 10.112681 3.780917 11.659912 11.493275 29 C 9.374974 8.680451 3.761655 10.664439 10.047829 30 C 10.420034 9.915768 4.270280 11.745829 11.293771 31 C 11.766769 11.134301 5.706053 13.077632 12.501984 32 H 2.754564 3.834603 4.311217 3.979141 4.803563 33 H 4.136552 4.474147 3.595220 5.461187 5.726724 34 H 2.925499 4.168559 4.665047 4.208027 5.167777 35 H 4.584848 3.832164 4.099932 5.608357 4.993947 36 H 3.407926 2.989429 5.353592 4.192823 3.844900 37 H 4.580509 4.618206 4.323661 5.546473 5.574687 38 H 4.000047 2.889826 4.899357 5.051129 4.203154 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387765 4.640396 7.064550 4.038740 5.153881 43 H 7.562236 8.310135 2.211255 8.906097 9.565534 44 H 5.550397 4.731364 8.028780 6.047022 5.284439 45 H 9.255542 9.529864 2.741096 10.621650 10.869812 46 H 7.277463 6.543033 2.667870 8.542939 7.913548 47 H 11.242533 11.148994 4.656681 12.608931 12.527312 48 H 9.698947 8.749921 4.629152 10.934652 10.085196 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793851 8.835350 0.000000 24 C 7.815536 2.539695 9.776172 0.000000 25 C 2.088441 7.703352 5.338626 7.996101 0.000000 26 C 8.937143 3.036215 11.083956 1.399895 9.193777 27 C 7.882876 3.763270 9.709787 1.399801 7.701633 28 C 9.963285 4.416398 12.180086 2.421224 10.007249 29 C 9.026217 4.946947 10.938701 2.420743 8.650915 30 C 10.005082 5.212046 12.116556 2.794831 9.762562 31 C 11.234761 6.624042 13.387475 4.230629 10.839744 32 H 4.831027 4.224209 4.836036 5.693069 5.969554 33 H 3.243689 3.828591 6.113500 4.583716 3.882212 34 H 2.647356 4.487347 5.156664 5.919520 4.135012 35 H 6.336108 4.873690 5.751241 4.903352 6.507543 36 H 6.022385 5.793516 4.350082 6.404957 6.493077 37 H 6.910323 4.663011 5.961814 5.391760 7.550945 38 H 3.710506 5.645986 5.099919 5.567274 3.194696 39 H 4.616723 7.252118 3.371122 7.379525 4.215834 40 H 4.696478 8.505550 2.160668 9.964103 6.001017 41 H 5.604521 9.412639 2.142998 9.806279 5.337826 42 H 1.080399 6.909025 4.871765 8.183135 3.147900 43 H 7.603213 1.079780 9.804564 2.944166 8.505564 44 H 3.132250 8.544227 5.901788 8.590513 1.080246 45 H 9.154327 2.749592 11.339723 2.161278 9.635726 46 H 7.196526 4.020897 8.792424 2.144873 6.898372 47 H 10.862867 5.081893 13.177283 3.404603 10.968173 48 H 9.294928 5.885240 11.078789 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074900 7.518571 8.387755 33 H 5.724564 4.787489 6.794066 6.022787 6.923406 34 H 6.984852 6.322493 8.189341 7.630362 8.475194 35 H 6.201048 4.735804 7.148488 5.915647 7.027949 36 H 7.666691 6.401575 8.731051 7.638405 8.720940 37 H 6.497537 5.640464 7.608550 6.886931 7.780728 38 H 6.924817 5.149676 7.760975 6.221471 7.457388 39 H 8.772268 6.956570 9.650643 8.027876 9.321800 40 H 11.142452 10.192726 12.370528 11.518842 12.544983 41 H 11.187970 9.439849 12.114727 10.513977 11.810239 42 H 9.236984 8.417052 10.346173 9.618863 10.521089 43 H 2.934379 4.300238 4.263925 5.301910 5.288480 44 H 9.791097 8.146060 10.496860 8.975621 10.125485 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236399 3.322792 0.000000 34 H 9.838760 2.599345 1.779409 0.000000 35 H 8.276773 3.058763 4.259740 4.719459 0.000000 36 H 10.007163 2.497069 4.737584 4.538232 1.776550 37 H 9.099189 2.478858 4.892907 4.857134 1.774753 38 H 8.622240 4.034567 2.556323 3.475374 3.465773 39 H 10.471516 4.284517 4.507679 4.623011 3.500545 40 H 13.903435 4.514609 6.141099 4.682129 6.489095 41 H 12.955047 5.776760 6.575485 6.169363 5.545281 42 H 11.799547 4.751285 3.639659 2.544305 6.733429 43 H 6.629440 5.160919 4.660307 5.261538 5.932033 44 H 11.106863 6.907169 4.771390 5.186528 7.116394 45 H 4.584848 6.835915 5.985277 7.040361 6.638584 46 H 4.601286 5.572674 4.241958 5.787954 3.924621 47 H 2.673355 8.952496 7.710951 9.048783 8.151711 48 H 2.675252 8.047999 6.473102 8.134729 6.157066 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807089 0.000000 39 H 3.112133 4.660649 2.414698 0.000000 40 H 5.009882 6.209465 6.026408 4.947787 0.000000 41 H 4.499223 6.267749 4.753825 2.497872 4.296041 42 H 6.248799 7.041066 4.525603 5.267607 4.288035 43 H 6.833541 5.631233 6.633599 8.310233 9.343376 44 H 7.179940 8.307807 3.719954 4.594431 6.798948 45 H 7.953366 6.666517 7.480552 9.285823 11.195893 46 H 5.599764 5.074407 4.191337 5.927628 9.422289 47 H 9.703186 8.499239 8.807775 10.712399 13.282499 48 H 7.902954 7.329391 6.275523 7.992174 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055953 0.000000 43 H 10.455581 7.578054 0.000000 44 H 5.572031 4.163240 9.349220 0.000000 45 H 11.632926 9.331834 2.300118 10.314468 0.000000 46 H 8.414600 7.799111 4.763046 7.313951 4.292612 47 H 13.168786 11.199506 4.723379 11.467342 2.457635 48 H 10.448726 9.981444 6.318034 8.882892 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519932527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098190551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000001 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3414 3124. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000112 -0.000001530 -0.000001082 2 9 0.000000082 -0.000001170 -0.000000453 3 9 -0.000000098 0.000000897 -0.000000287 4 8 -0.000000052 0.000000899 0.000000249 5 7 0.000000200 -0.000000625 0.000001672 6 7 -0.000000008 -0.000000383 -0.000000811 7 7 -0.000000010 0.000000263 0.000001884 8 7 0.000000203 -0.000000365 0.000002474 9 7 -0.000000104 0.000001155 0.000000480 10 6 -0.000000074 0.000000080 0.000000052 11 6 0.000000042 -0.000000158 -0.000001069 12 6 -0.000000023 -0.000000782 0.000000596 13 6 -0.000000047 0.000000196 -0.000000022 14 6 -0.000000056 0.000000621 -0.000001606 15 6 0.000000110 -0.000000584 -0.000000885 16 6 -0.000000009 -0.000000426 -0.000000304 17 6 -0.000000010 0.000001241 0.000000091 18 6 -0.000000081 -0.000000581 -0.000000625 19 6 -0.000000018 -0.000000127 -0.000000466 20 6 -0.000000227 0.000001337 -0.000000047 21 6 0.000000034 -0.000000797 0.000001730 22 6 0.000000136 -0.000001791 -0.000000871 23 6 0.000000072 0.000000702 -0.000000093 24 6 0.000000075 -0.000000357 -0.000000503 25 6 -0.000000360 0.000000265 0.000002675 26 6 0.000000121 -0.000000790 -0.000000650 27 6 -0.000000051 0.000000479 -0.000000148 28 6 0.000000001 -0.000000378 -0.000000631 29 6 0.000000132 0.000000915 0.000000222 30 6 0.000000099 0.000000452 0.000000044 31 6 -0.000000213 0.000000697 0.000000206 32 1 0.000000085 -0.000000747 -0.000001134 33 1 0.000000096 -0.000000790 0.000000720 34 1 0.000000100 -0.000001238 0.000000444 35 1 -0.000000065 0.000001102 -0.000001391 36 1 -0.000000054 0.000000847 -0.000001670 37 1 0.000000011 0.000000360 -0.000002295 38 1 0.000000021 0.000000865 0.000001005 39 1 -0.000000109 0.000001645 0.000000123 40 1 0.000000082 -0.000000685 -0.000000530 41 1 -0.000000118 0.000002049 0.000000049 42 1 0.000000091 -0.000001492 0.000001666 43 1 0.000000116 -0.000002159 -0.000000953 44 1 -0.000000086 0.000000718 0.000003133 45 1 0.000000076 -0.000001500 -0.000000881 46 1 -0.000000108 0.000000902 -0.000000017 47 1 0.000000006 -0.000000814 -0.000000512 48 1 -0.000000122 0.000001583 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000085 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= -6.05D-11 DEPred=-6.14D-11 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.21523492D-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= 3.14411411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82996 0.00000 0.00000 -0.00000 -0.00000 -2.82996 D6 -0.74461 0.00000 0.00000 -0.00000 -0.00000 -0.74461 D7 1.37091 0.00000 0.00000 -0.00000 -0.00000 1.37090 D8 3.03571 -0.00000 0.00000 -0.00000 -0.00000 3.03571 D9 0.01153 -0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00001 0.00001 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0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000023 0.000004 NO Predicted change in Energy=-1.730414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717602 2.594859 2 9 0 -3.548873 -0.960029 1.777155 3 9 0 -6.994227 -0.946765 -1.385098 4 8 0 -0.814734 0.224314 -1.276523 5 7 0 -2.100887 2.015149 0.698635 6 7 0 1.550643 -1.061472 0.252426 7 7 0 -1.835329 2.723414 -0.423153 8 7 0 -3.641100 3.568938 0.632049 9 7 0 8.615209 1.016048 -1.665408 10 6 0 -1.510277 -0.227871 -0.142820 11 6 0 -0.881167 -1.590437 0.278629 12 6 0 -1.349916 0.812079 0.993745 13 6 0 -2.997594 -0.431980 -0.467433 14 6 0 -0.814176 -2.562928 -0.903295 15 6 0 0.483995 -1.421575 0.894134 16 6 0 -3.942754 -0.784136 0.493873 17 6 0 -3.470361 -0.264296 -1.768847 18 6 0 2.651108 -0.991332 1.079923 19 6 0 -5.287146 -0.962644 0.219570 20 6 0 -4.810693 -0.434013 -2.097290 21 6 0 -3.184541 2.525722 1.303056 22 6 0 2.406351 -1.310048 2.386942 23 6 0 -5.698084 -0.780108 -1.091645 24 6 0 3.944753 -0.575516 0.504436 25 6 0 -2.785578 3.642704 -0.415886 26 6 0 5.143235 -0.716562 1.213981 27 6 0 3.977274 -0.024048 -0.781748 28 6 0 6.345937 -0.307050 0.661192 29 6 0 5.175259 0.386874 -1.344795 30 6 0 6.365639 0.248602 -0.623049 31 6 0 7.609868 0.672982 -1.200383 32 1 0 -1.538172 -2.008877 1.046684 33 1 0 -0.293286 1.071687 1.084102 34 1 0 -1.708851 0.423958 1.946030 35 1 0 -0.148192 -2.172067 -1.673123 36 1 0 -1.807152 -2.710110 -1.334759 37 1 0 -0.434984 -3.531416 -0.568737 38 1 0 -0.996060 1.174829 -1.371549 39 1 0 -2.754142 -0.000382 -2.537224 40 1 0 -5.985241 -1.232208 1.001589 41 1 0 -5.166336 -0.301493 -3.111698 42 1 0 -3.592514 2.113120 2.214418 43 1 0 3.089856 -1.315492 3.222835 44 1 0 -2.856099 4.391328 -1.191463 45 1 0 5.145770 -1.161763 2.202963 46 1 0 3.049073 0.078191 -1.331566 47 1 0 7.270710 -0.420703 1.215325 48 1 0 5.193840 0.815801 -2.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442537 0.000000 3 F 8.742494 4.676589 0.000000 4 O 4.605633 4.266513 6.290417 0.000000 5 N 5.066109 3.480166 6.087664 2.960157 0.000000 6 N 2.560480 5.323547 8.701117 3.096117 4.795662 7 N 5.960111 4.620102 6.403887 2.831140 1.352985 8 N 7.148108 4.672400 5.975275 4.776767 2.188824 9 N 9.352003 12.795351 15.734856 9.471109 11.019148 10 C 3.850975 2.894517 5.668666 1.404825 2.467389 11 C 2.836694 3.124043 6.368029 2.390864 3.829409 12 C 3.657729 2.930787 6.372650 2.405411 1.448595 13 C 5.008641 2.370847 4.132818 2.418724 2.855213 14 C 3.924683 4.151224 6.406025 2.812120 5.018028 15 C 1.746906 4.154128 7.832250 3.017846 4.304754 16 C 5.227038 1.353843 3.587265 3.733066 3.357141 17 C 6.243277 3.614462 3.609800 2.744718 3.627643 18 C 2.535911 6.239141 9.955441 4.363793 5.636113 19 C 6.532819 2.334024 2.342933 4.863089 4.387369 20 C 7.389339 4.108552 2.353286 4.132159 4.599852 21 C 5.930204 3.536661 5.813608 4.191264 1.341758 22 C 1.716892 5.996586 10.135637 5.113769 5.850001 23 C 7.487783 3.589080 1.339357 4.989002 4.894731 24 C 3.983820 7.610657 11.107180 5.144342 6.580199 25 C 7.092862 5.155308 6.302009 4.038603 2.088036 26 C 4.711249 8.713735 12.414757 6.525738 7.759197 27 C 4.967388 8.004182 11.026752 4.823881 6.579810 28 C 6.084896 9.978928 13.511347 7.437223 8.760299 29 C 6.286411 9.363290 12.242410 5.992588 7.731054 30 C 6.763059 10.272260 13.434866 7.210088 8.749263 31 C 8.194838 11.664045 14.694804 8.436884 9.985311 32 H 2.779295 2.382559 6.067139 3.302695 4.078060 33 H 3.339789 3.899620 7.421165 2.561737 2.075120 34 H 3.325778 2.308597 6.396131 3.350246 2.059509 35 H 4.385400 4.993805 6.960784 2.518772 5.193365 36 H 4.793109 3.972453 5.478838 3.098246 5.152577 37 H 3.834854 4.670283 7.097221 3.840661 5.928394 38 H 5.210822 4.581355 6.362339 0.972311 2.492478 39 H 6.448019 4.490700 4.494592 2.324039 3.867802 40 H 6.939623 2.571278 2.606877 5.834843 5.072013 41 H 8.342149 5.191410 2.595903 4.751924 5.411326 42 H 5.804308 3.104408 5.821602 4.844617 2.128884 43 H 2.454333 6.803606 11.093138 6.153132 6.663975 44 H 8.041787 6.158706 6.756984 4.640950 3.128744 45 H 4.446546 8.707400 12.660961 7.039576 8.054180 46 H 4.890842 7.367153 10.095606 3.866961 5.864777 47 H 6.788564 10.847576 14.509562 8.485268 9.696762 48 H 7.106884 9.825575 12.351842 6.130613 7.992905 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609354 10.661709 12.728420 0.000000 10 C 3.196927 2.982336 4.422284 10.314605 0.000000 11 C 2.488813 4.473503 5.861850 10.037639 1.558840 12 C 3.531712 2.428256 3.602863 10.315833 1.548867 13 C 4.647679 3.362935 4.198846 11.763891 1.535951 14 C 3.030253 5.405433 6.924491 10.114504 2.552522 15 C 1.295840 4.929040 6.479994 8.866222 2.545058 16 C 5.505690 4.193457 4.365700 12.868784 2.575219 17 C 5.470970 3.662053 4.526271 12.153641 2.547002 18 C 1.378657 6.015537 7.783864 6.865633 4.403987 19 C 6.838582 5.090693 4.838888 14.168410 3.864707 20 C 6.810394 4.650254 4.984060 13.510886 3.841249 21 C 6.032724 2.199831 1.321740 12.260710 3.532137 22 C 2.313047 6.492866 7.965917 7.770597 4.786520 23 C 7.377651 5.257606 5.110431 14.436957 4.329314 24 C 2.455896 6.719576 8.645112 5.390218 5.504285 25 C 6.432630 1.322165 1.354816 11.765993 4.084399 26 C 3.735006 7.950723 9.791256 4.831917 6.808006 27 C 2.834484 6.439215 8.540960 4.834573 5.528380 28 C 4.871456 8.791622 10.712845 3.509025 7.897645 29 C 4.217424 7.446958 9.579230 3.511681 6.820488 30 C 5.066255 8.568578 10.617661 2.595390 7.904916 31 C 6.467858 9.696396 11.761320 1.159592 9.225347 32 H 3.327041 4.964202 5.975471 10.936031 2.141887 33 H 2.939750 2.716231 4.201008 9.323315 2.162234 34 H 3.962209 3.304017 3.918040 10.953505 2.197182 35 H 2.797714 5.326780 7.104461 9.325306 2.824359 36 H 4.063491 5.509537 6.830677 11.073355 2.769542 37 H 3.273782 6.411323 7.882646 10.187645 3.500153 38 H 3.758196 2.000485 4.091748 9.617071 1.934364 39 H 5.238247 3.568274 4.855001 11.447940 2.707790 40 H 7.574955 5.907504 5.355610 15.011351 4.726909 41 H 7.550676 5.241559 5.596626 13.919721 4.710247 42 H 6.354487 3.227528 2.150734 12.856326 3.920780 43 H 3.355149 7.339171 8.710660 7.736958 5.802738 44 H 7.158018 2.101002 2.148895 11.966956 4.924215 45 H 4.091404 8.409924 10.102296 5.634196 7.118835 46 H 2.460316 5.628481 7.797405 5.654458 4.721701 47 H 5.835832 9.771900 11.632930 3.488632 8.887490 48 H 4.849660 7.531507 9.719604 3.493040 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081920 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860594 4.490284 17 C 3.557349 3.645104 1.394742 3.617763 4.905884 18 C 3.671235 4.389523 5.883453 4.290835 2.217207 19 C 4.450872 4.387570 2.448597 4.881516 5.828527 20 C 4.735343 4.804603 2.437983 4.682953 6.160975 21 C 4.826773 2.529446 3.452185 6.031665 5.404306 22 C 3.915530 4.533648 6.174228 4.771495 2.436466 23 C 5.073162 5.078432 2.793470 5.202546 6.524791 24 C 4.936655 5.495304 7.011513 5.345926 3.583926 25 C 5.612031 3.472841 4.080522 6.529461 6.168726 26 C 6.158893 6.674298 8.317526 6.586552 4.723120 27 C 5.213676 5.677185 6.993854 5.423898 4.118817 28 C 7.350133 7.783906 9.412278 7.668364 5.971497 29 C 6.574615 6.944601 8.260498 6.691008 5.503749 30 C 7.530690 7.903247 9.389225 7.715762 6.299609 31 C 8.911129 9.225577 10.690014 9.029058 7.717009 32 H 1.093918 2.827726 2.628510 2.152571 2.111246 33 H 2.842762 1.091800 3.461438 4.175105 2.618513 34 H 2.742822 1.089183 2.866757 4.223812 3.053040 35 H 2.164459 4.178690 3.549745 1.090386 2.748401 36 H 2.171207 4.246976 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222264 2.418970 2.721287 3.771363 3.750360 39 H 3.737022 3.885831 2.128281 3.605528 4.927427 40 H 5.167452 5.066104 3.424094 5.669155 6.472899 41 H 5.614122 5.714872 3.422368 5.378888 7.016232 42 H 4.981466 2.865658 3.744834 6.269348 5.554740 43 H 4.951057 5.404347 7.173264 5.815712 3.496371 44 H 6.468619 4.455866 4.879400 7.253563 7.021096 45 H 6.341198 6.895810 8.601045 6.865352 4.848987 46 H 4.563314 5.029589 6.129371 4.699321 3.712501 47 H 8.288473 8.711145 10.405282 8.628039 6.867635 48 H 7.039490 7.344149 8.494947 7.041094 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790910 0.000000 19 C 1.383654 2.782481 7.984792 0.000000 20 C 2.755001 1.390384 8.129192 2.423695 0.000000 21 C 3.490676 4.159625 6.817203 4.214687 4.792364 22 C 6.646159 7.273234 1.367401 8.000506 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890273 7.761997 1.475671 9.244403 9.134924 25 C 4.665150 4.190951 7.298582 5.279287 4.852610 26 C 9.114731 9.126656 2.510810 10.480566 10.494047 27 C 8.058026 7.516605 2.481970 9.365526 8.895340 28 C 10.301105 10.112696 3.780917 11.659908 11.493290 29 C 9.374974 8.680472 3.761655 10.664444 10.047852 30 C 10.420030 9.915786 4.270280 11.745830 11.293792 31 C 11.766766 11.134321 5.706052 13.077634 12.502008 32 H 2.754561 3.834597 4.311215 3.979136 4.803557 33 H 4.136552 4.474144 3.595209 5.461186 5.726722 34 H 2.925504 4.168564 4.665022 4.208031 5.167782 35 H 4.584859 3.832175 4.099937 5.608373 4.993963 36 H 3.407942 2.989432 5.353595 4.192843 3.844909 37 H 4.580518 4.618209 4.323664 5.546485 5.574694 38 H 4.000044 2.889826 4.899368 5.051126 4.203153 39 H 3.348824 1.083062 6.578941 3.865485 2.147319 40 H 2.151812 3.864815 8.640062 1.082384 3.408773 41 H 3.838000 2.163554 8.897078 3.398392 1.083083 42 H 3.387776 4.640412 7.064525 4.038752 5.153898 43 H 7.562220 8.310135 2.211255 8.906080 9.565531 44 H 5.550370 4.731334 8.028795 6.046985 5.284399 45 H 9.255531 9.529870 2.741095 10.621640 10.869818 46 H 7.277464 6.543052 2.667871 8.542945 7.913571 47 H 11.242525 11.149007 4.656681 12.608925 12.527326 48 H 9.698949 8.749944 4.629152 10.934661 10.085224 21 22 23 24 25 21 C 0.000000 22 C 6.866296 0.000000 23 C 4.793850 8.835342 0.000000 24 C 7.815517 2.539695 9.776177 0.000000 25 C 2.088440 7.703359 5.338595 7.996107 0.000000 26 C 8.937125 3.036214 11.083959 1.399895 9.193789 27 C 7.882851 3.763269 9.709799 1.399801 7.701630 28 C 9.963262 4.416396 12.180092 2.421224 10.007258 29 C 9.026187 4.946945 10.938716 2.420742 8.650910 30 C 10.005054 5.212044 12.116568 2.794831 9.762562 31 C 11.234728 6.624039 13.387489 4.230629 10.839741 32 H 4.831030 4.224206 4.836030 5.693069 5.969548 33 H 3.243688 3.828590 6.113498 4.583696 3.882217 34 H 2.647355 4.487323 5.156668 5.919492 4.135011 35 H 6.336109 4.873694 5.751258 4.903360 6.507535 36 H 6.022392 5.793518 4.350099 6.404963 6.493065 37 H 6.910326 4.663014 5.961825 5.391766 7.550938 38 H 3.710509 5.645996 5.099917 5.567285 3.194694 39 H 4.616730 7.252126 3.371122 7.379544 4.215820 40 H 4.696471 8.505532 2.160668 9.964095 6.000987 41 H 5.604526 9.412641 2.142998 9.806297 5.337799 42 H 1.080399 6.908996 4.871780 8.183104 3.147900 43 H 7.603192 1.079780 9.804553 2.944165 8.505570 44 H 3.132249 8.544241 5.901745 8.590529 1.080246 45 H 9.154314 2.749591 11.339721 2.161278 9.635744 46 H 7.196498 4.020896 8.792439 2.144873 6.898361 47 H 10.862845 5.081890 13.177287 3.404603 10.968185 48 H 9.294894 5.885238 11.078810 3.404178 8.681349 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074899 7.518574 8.387756 33 H 5.724550 4.787454 6.794045 6.022749 6.923375 34 H 6.984824 6.322460 8.189309 7.630326 8.475158 35 H 6.201053 4.735821 7.148497 5.915667 7.027965 36 H 7.666694 6.401588 8.731058 7.638422 8.720954 37 H 6.497539 5.640480 7.608557 6.886951 7.780743 38 H 6.924830 5.149682 7.760987 6.221476 7.457396 39 H 8.772287 6.956595 9.650665 8.027905 9.321827 40 H 11.142440 10.192725 12.370518 11.518841 12.544978 41 H 11.187986 9.439875 12.114749 10.514009 11.810268 42 H 9.236952 8.417018 10.346136 9.618824 10.521048 43 H 2.934378 4.300235 4.263922 5.301905 5.288475 44 H 9.791121 8.146066 10.496882 8.975627 10.125499 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236364 3.322803 0.000000 34 H 9.838722 2.599354 1.779409 0.000000 35 H 8.276791 3.058763 4.259728 4.719457 0.000000 36 H 10.007179 2.497069 4.737581 4.538240 1.776550 37 H 9.099207 2.478858 4.892905 4.857137 1.774753 38 H 8.622247 4.034567 2.556316 3.475372 3.465767 39 H 10.471545 4.284511 4.507676 4.623015 3.500552 40 H 13.903432 4.514606 6.141098 4.682132 6.489111 41 H 12.955080 5.776753 6.575483 6.169368 5.545297 42 H 11.799501 4.751292 3.639656 2.544304 6.733436 43 H 6.629434 5.160916 4.660306 5.261511 5.932038 44 H 11.106873 6.907160 4.771396 5.186528 7.116384 45 H 4.584848 6.835910 5.985272 7.040338 6.638583 46 H 4.601286 5.572679 4.241916 5.787922 3.924643 47 H 2.673354 8.952494 7.710934 9.048752 8.151719 48 H 2.675252 8.048004 6.473057 8.134691 6.157091 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968876 4.807085 0.000000 39 H 3.112127 4.660648 2.414699 0.000000 40 H 5.009904 6.209480 6.026404 4.947787 0.000000 41 H 4.499229 6.267755 4.753825 2.497873 4.296041 42 H 6.248817 7.041075 4.525607 5.267624 4.288043 43 H 6.833543 5.631237 6.633609 8.310240 9.343353 44 H 7.179920 8.307796 3.719952 4.594409 6.798910 45 H 7.953363 6.666512 7.480566 9.285838 11.195877 46 H 5.599782 5.074428 4.191338 5.927654 9.422292 47 H 9.703191 8.499243 8.807788 10.712421 13.282487 48 H 7.902976 7.329416 6.275525 7.992205 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055970 0.000000 43 H 10.455582 7.578017 0.000000 44 H 5.571990 4.163239 9.349235 0.000000 45 H 11.632936 9.331805 2.300120 10.314497 0.000000 46 H 8.414628 7.799078 4.763043 7.313948 4.292612 47 H 13.168806 11.199468 4.723376 11.467368 2.457635 48 H 10.448763 9.981402 6.318028 8.882888 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7529479989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107737687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3048 1938. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2398 768. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000160 -0.000001802 -0.000001004 2 9 0.000000092 -0.000001264 -0.000000308 3 9 -0.000000039 0.000000849 -0.000000326 4 8 -0.000000215 0.000000725 0.000000200 5 7 -0.000000029 -0.000000333 0.000001485 6 7 -0.000000083 -0.000000141 -0.000000677 7 7 0.000000054 0.000000473 0.000002310 8 7 0.000000026 -0.000000297 0.000002681 9 7 -0.000000146 0.000001001 0.000000312 10 6 0.000000046 0.000000097 -0.000000054 11 6 0.000000052 -0.000000368 -0.000000830 12 6 -0.000000020 -0.000000629 0.000000674 13 6 0.000000022 0.000000282 -0.000000084 14 6 -0.000000069 0.000000661 -0.000001576 15 6 -0.000000011 -0.000000535 -0.000001118 16 6 0.000000113 -0.000000203 -0.000000544 17 6 -0.000000067 0.000001172 0.000000083 18 6 0.000000184 -0.000000631 -0.000000651 19 6 -0.000000032 -0.000000246 -0.000000328 20 6 0.000000054 0.000001391 -0.000000061 21 6 -0.000000151 -0.000001256 0.000001681 22 6 0.000000062 -0.000001592 -0.000000993 23 6 -0.000000098 0.000000671 -0.000000145 24 6 -0.000000043 -0.000000252 -0.000000427 25 6 0.000000075 0.000000168 0.000002422 26 6 -0.000000053 -0.000000813 -0.000000579 27 6 -0.000000038 0.000000492 -0.000000017 28 6 0.000000053 -0.000000471 -0.000000170 29 6 -0.000000290 0.000000861 -0.000000067 30 6 -0.000000203 0.000000334 0.000000025 31 6 0.000000402 0.000001017 0.000000100 32 1 0.000000077 -0.000000741 -0.000001216 33 1 0.000000017 -0.000000784 0.000000824 34 1 0.000000061 -0.000001299 0.000000423 35 1 -0.000000068 0.000001078 -0.000001386 36 1 -0.000000033 0.000000868 -0.000001672 37 1 -0.000000008 0.000000346 -0.000002274 38 1 -0.000000052 0.000000938 0.000000790 39 1 -0.000000063 0.000001725 0.000000197 40 1 0.000000042 -0.000000729 -0.000000502 41 1 -0.000000126 0.000002042 0.000000078 42 1 0.000000077 -0.000001554 0.000001595 43 1 0.000000152 -0.000002211 -0.000000936 44 1 -0.000000004 0.000000852 0.000003150 45 1 0.000000107 -0.000001435 -0.000000915 46 1 -0.000000020 0.000000837 -0.000000025 47 1 0.000000093 -0.000000795 -0.000000489 48 1 -0.000000062 0.000001500 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000153 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= 6.78D-11 DEPred=-1.73D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.61618000D-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= 3.14411414D-03 Quartic linear search produced a step of -0.90056. 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 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.151200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751553 -1.717598 2.594871 2 9 0 -3.548892 -0.960058 1.777145 3 9 0 -6.994212 -0.946776 -1.385145 4 8 0 -0.814726 0.224324 -1.276494 5 7 0 -2.100897 2.015150 0.698654 6 7 0 1.550641 -1.061465 0.252435 7 7 0 -1.835302 2.723430 -0.423117 8 7 0 -3.641106 3.568943 0.632039 9 7 0 8.615200 1.016030 -1.665449 10 6 0 -1.510279 -0.227868 -0.142801 11 6 0 -0.881168 -1.590433 0.278649 12 6 0 -1.349935 0.812076 0.993771 13 6 0 -2.997592 -0.431980 -0.467431 14 6 0 -0.814181 -2.562927 -0.903274 15 6 0 0.483997 -1.421568 0.894147 16 6 0 -3.942761 -0.784151 0.493861 17 6 0 -3.470346 -0.264283 -1.768848 18 6 0 2.651111 -0.991326 1.079926 19 6 0 -5.287149 -0.962664 0.219542 20 6 0 -4.810674 -0.434003 -2.097307 21 6 0 -3.184570 2.525716 1.303046 22 6 0 2.406361 -1.310047 2.386945 23 6 0 -5.698073 -0.780115 -1.091676 24 6 0 3.944753 -0.575512 0.504432 25 6 0 -2.785551 3.642721 -0.415868 26 6 0 5.143236 -0.716539 1.213978 27 6 0 3.977270 -0.024068 -0.781763 28 6 0 6.345935 -0.307032 0.661180 29 6 0 5.175253 0.386850 -1.344818 30 6 0 6.365634 0.248596 -0.623071 31 6 0 7.609861 0.672969 -1.200415 32 1 0 -1.538170 -2.008872 1.046707 33 1 0 -0.293307 1.071681 1.084149 34 1 0 -1.708889 0.423951 1.946048 35 1 0 -0.148203 -2.172065 -1.673107 36 1 0 -1.807159 -2.710113 -1.334732 37 1 0 -0.434983 -3.531413 -0.568717 38 1 0 -0.996041 1.174843 -1.371511 39 1 0 -2.754121 -0.000357 -2.537215 40 1 0 -5.985250 -1.232242 1.001551 41 1 0 -5.166307 -0.301473 -3.111717 42 1 0 -3.592572 2.113102 2.214390 43 1 0 3.089870 -1.315497 3.222834 44 1 0 -2.856045 4.391357 -1.191436 45 1 0 5.145775 -1.161721 2.202969 46 1 0 3.049068 0.078158 -1.331581 47 1 0 7.270710 -0.420671 1.215315 48 1 0 5.193830 0.815758 -2.340319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442564 0.000000 3 F 8.742515 4.676589 0.000000 4 O 4.605622 4.266514 6.290416 0.000000 5 N 5.066115 3.480187 6.087673 2.960152 0.000000 6 N 2.560481 5.323558 8.701112 3.096100 4.795665 7 N 5.960101 4.620133 6.403925 2.831141 1.352985 8 N 7.148124 4.672432 5.975288 4.776756 2.188824 9 N 9.352005 12.795371 15.734832 9.471092 11.019163 10 C 3.850977 2.894518 5.668666 1.404825 2.467389 11 C 2.836694 3.124038 6.368031 2.390863 3.829409 12 C 3.657735 2.930793 6.372650 2.405411 1.448595 13 C 5.008652 2.370848 4.132818 2.418724 2.855217 14 C 3.924681 4.151202 6.406008 2.812128 5.018028 15 C 1.746906 4.154139 7.832254 3.017834 4.304757 16 C 5.227059 1.353844 3.587265 3.733066 3.357155 17 C 6.243285 3.614462 3.609800 2.744717 3.627640 18 C 2.535912 6.239161 9.955442 4.363776 5.636120 19 C 6.532843 2.334024 2.342933 4.863089 4.387383 20 C 7.389351 4.108552 2.353286 4.132158 4.599852 21 C 5.930227 3.536682 5.813600 4.191252 1.341758 22 C 1.716892 5.996615 10.135650 5.113754 5.850012 23 C 7.487802 3.589080 1.339357 4.989002 4.894738 24 C 3.983820 7.610677 11.107173 5.144324 6.580208 25 C 7.092861 5.155344 6.302048 4.038597 2.088036 26 C 4.711249 8.713757 12.414754 6.525717 7.759198 27 C 4.967388 8.004199 11.026735 4.823866 6.579830 28 C 6.084897 9.978950 13.511338 7.437203 8.760303 29 C 6.286412 9.363308 12.242388 5.992573 7.731074 30 C 6.763060 10.272279 13.434849 7.210071 8.749276 31 C 8.194839 11.664065 14.694783 8.436867 9.985326 32 H 2.779295 2.382552 6.067154 3.302696 4.078059 33 H 3.339774 3.899621 7.421167 2.561743 2.075120 34 H 3.325805 2.308598 6.396123 3.350247 2.059509 35 H 4.385401 4.993785 6.960755 2.518777 5.193365 36 H 4.793107 3.972418 5.478815 3.098264 5.152577 37 H 3.834851 4.670264 7.097210 3.840666 5.928394 38 H 5.210805 4.581363 6.362351 0.972311 2.492470 39 H 6.448021 4.490700 4.494591 2.324038 3.867792 40 H 6.939651 2.571277 2.606878 5.834843 5.072031 41 H 8.342160 5.191410 2.595902 4.751922 5.411322 42 H 5.804348 3.104417 5.821568 4.844603 2.128883 43 H 2.454332 6.803640 11.093157 6.153118 6.663990 44 H 8.041779 6.158746 6.757042 4.640946 3.128745 45 H 4.446546 8.707424 12.660966 7.039556 8.054174 46 H 4.890843 7.367167 10.095585 3.866950 5.864805 47 H 6.788564 10.847598 14.509555 8.485246 9.696762 48 H 7.106885 9.825591 12.351812 6.130600 7.992931 6 7 8 9 10 6 N 0.000000 7 N 5.123125 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609353 10.661689 12.728427 0.000000 10 C 3.196925 2.982344 4.422282 10.314605 0.000000 11 C 2.488813 4.473506 5.861851 10.037638 1.558840 12 C 3.531725 2.428256 3.602864 10.315860 1.548867 13 C 4.647675 3.362959 4.198848 11.763882 1.535951 14 C 3.030253 5.405442 6.924487 10.114498 2.552522 15 C 1.295839 4.929031 6.479998 8.866221 2.545057 16 C 5.505693 4.193489 4.365721 12.868786 2.575219 17 C 5.470960 3.662074 4.526261 12.153614 2.547002 18 C 1.378657 6.015518 7.783871 6.865633 4.403986 19 C 6.838583 5.090731 4.838912 14.168406 3.864707 20 C 6.810383 4.650282 4.984054 13.510854 3.841248 21 C 6.032734 2.199830 1.321740 12.260738 3.532131 22 C 2.313047 6.492849 7.965933 7.770600 4.786522 23 C 7.377646 5.257641 5.110441 14.436937 4.329314 24 C 2.455896 6.719554 8.645117 5.390219 5.504284 25 C 6.432617 1.322165 1.354816 11.765971 4.084403 26 C 3.735007 7.950690 9.791255 4.831918 6.808004 27 C 2.834481 6.439205 8.540972 4.834573 5.528382 28 C 4.871457 8.791590 10.712844 3.509025 7.897643 29 C 4.217421 7.446947 9.579241 3.511681 6.820489 30 C 5.066254 8.568556 10.617667 2.595390 7.904916 31 C 6.467857 9.696375 11.761327 1.159592 9.225346 32 H 3.327041 4.964207 5.975476 10.936030 2.141888 33 H 2.939763 2.716224 4.201009 9.323351 2.162234 34 H 3.962238 3.304016 3.918042 10.953551 2.197181 35 H 2.797716 5.326786 7.104452 9.325301 2.824357 36 H 4.063491 5.509557 6.830673 11.073350 2.769544 37 H 3.273780 6.411330 7.882645 10.187633 3.500153 38 H 3.758173 2.000483 4.091736 9.617046 1.934366 39 H 5.238232 3.568284 4.854978 11.447903 2.707789 40 H 7.574958 5.907544 5.355644 15.011354 4.726909 41 H 7.550662 5.241584 5.596613 13.919678 4.710247 42 H 6.354509 3.227528 2.150735 12.856376 3.920769 43 H 3.355150 7.339156 8.710683 7.736963 5.802741 44 H 7.157996 2.101002 2.148895 11.966912 4.924222 45 H 4.091408 8.409885 10.102290 5.634196 7.118832 46 H 2.460311 5.628485 7.797424 5.654458 4.721705 47 H 5.835833 9.771863 11.632926 3.488633 8.887487 48 H 4.849656 7.531506 9.719621 3.493040 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860575 4.490291 17 C 3.557353 3.645100 1.394742 3.617762 4.905882 18 C 3.671235 4.389539 5.883454 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881496 5.828534 20 C 4.735347 4.804600 2.437983 4.682946 6.160975 21 C 4.826773 2.529446 3.452176 6.031657 5.404316 22 C 3.915530 4.533663 6.174235 4.771492 2.436466 23 C 5.073163 5.078431 2.793471 5.202530 6.524795 24 C 4.936655 5.495323 7.011510 5.345924 3.583926 25 C 5.612034 3.472841 4.080540 6.529466 6.168720 26 C 6.158894 6.674311 8.317524 6.586556 4.723121 27 C 5.213674 5.677215 6.993847 5.423889 4.118815 28 C 7.350134 7.783922 9.412273 7.668366 5.971498 29 C 6.574612 6.944631 8.260490 6.690998 5.503747 30 C 7.530689 7.903272 9.389218 7.715758 6.299608 31 C 8.911127 9.225603 10.690007 9.029053 7.717008 32 H 1.093918 2.827717 2.628520 2.152571 2.111246 33 H 2.842756 1.091800 3.461439 4.175109 2.618510 34 H 2.742825 1.089183 2.866750 4.223811 3.053062 35 H 2.164460 4.178696 3.549728 1.090386 2.748402 36 H 2.171207 4.246975 2.712790 1.092624 3.446396 37 H 2.164374 4.705784 4.022898 1.092559 2.726892 38 H 3.222262 2.418967 2.721296 3.771371 3.750343 39 H 3.737029 3.885826 2.128282 3.605537 4.927422 40 H 5.167450 5.066106 3.424094 5.669130 6.472907 41 H 5.614126 5.714868 3.422369 5.378884 7.016231 42 H 4.981463 2.865658 3.744810 6.269332 5.554759 43 H 4.951056 5.404365 7.173273 5.815708 3.496371 44 H 6.468624 4.455867 4.879426 7.253572 7.021085 45 H 6.341202 6.895816 8.601045 6.865362 4.848991 46 H 4.563309 5.029625 6.129364 4.699305 3.712497 47 H 8.288474 8.711158 10.405277 8.628044 6.867636 48 H 7.039485 7.344184 8.494938 7.041080 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790902 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490681 4.159603 6.817224 4.214690 4.792343 22 C 6.646177 7.273234 1.367401 8.000525 8.541754 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890280 7.761982 1.475671 9.244407 9.134909 25 C 4.665184 4.190964 7.298567 5.279328 4.852632 26 C 9.114740 9.126642 2.510810 10.480573 10.494034 27 C 8.058029 7.516584 2.481969 9.365523 8.895317 28 C 10.301112 10.112678 3.780917 11.659912 11.493272 29 C 9.374975 8.680447 3.761655 10.664439 10.047824 30 C 10.420034 9.915763 4.270280 11.745829 11.293767 31 C 11.766768 11.134296 5.706053 13.077631 12.501979 32 H 2.754567 3.834612 4.311215 3.979146 4.803574 33 H 4.136553 4.474145 3.595221 5.461187 5.726722 34 H 2.925499 4.168555 4.665059 4.208025 5.167773 35 H 4.584836 3.832159 4.099938 5.608345 4.993940 36 H 3.407913 2.989437 5.353595 4.192812 3.844905 37 H 4.580504 4.618212 4.323660 5.546471 5.574693 38 H 4.000054 2.889835 4.899341 5.051138 4.203164 39 H 3.348824 1.083062 6.578925 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.838000 2.163553 8.897066 3.398392 1.083083 42 H 3.387761 4.640375 7.064563 4.038731 5.153857 43 H 7.562242 8.310137 2.211255 8.906104 9.565538 44 H 5.550411 4.731358 8.028769 6.047038 5.284437 45 H 9.255543 9.529862 2.741096 10.621652 10.869812 46 H 7.277464 6.543029 2.667871 8.542939 7.913544 47 H 11.242533 11.148990 4.656681 12.608931 12.527309 48 H 9.698947 8.749916 4.629152 10.934651 10.085190 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 4.793841 8.835354 0.000000 24 C 7.815539 2.539695 9.776171 0.000000 25 C 2.088440 7.703352 5.338631 7.996088 0.000000 26 C 8.937142 3.036213 11.083956 1.399895 9.193760 27 C 7.882879 3.763271 9.709785 1.399801 7.701621 28 C 9.963282 4.416396 12.180085 2.421224 10.007229 29 C 9.026216 4.946947 10.938698 2.420743 8.650898 30 C 10.005079 5.212045 12.116554 2.794831 9.762541 31 C 11.234756 6.624041 13.387471 4.230629 10.839720 32 H 4.831028 4.224206 4.836045 5.693068 5.969556 33 H 3.243692 3.828592 6.113498 4.583718 3.882213 34 H 2.647357 4.487362 5.156659 5.919531 4.135012 35 H 6.336100 4.873694 5.751231 4.903361 6.507534 36 H 6.022378 5.793515 4.350078 6.404962 6.493078 37 H 6.910321 4.663007 5.961816 5.391761 7.550942 38 H 3.710496 5.645973 5.099929 5.567257 3.194687 39 H 4.616702 7.252118 3.371122 7.379521 4.215817 40 H 4.696483 8.505557 2.160668 9.964104 6.001034 41 H 5.604500 9.412641 2.142998 9.806276 5.337815 42 H 1.080399 6.909046 4.871746 8.183145 3.147900 43 H 7.603230 1.079780 9.804569 2.944166 8.505566 44 H 3.132249 8.544222 5.901796 8.590495 1.080246 45 H 9.154327 2.749589 11.339724 2.161278 9.635709 46 H 7.196531 4.020899 8.792421 2.144873 6.898364 47 H 10.862863 5.081890 13.177282 3.404603 10.968149 48 H 9.294927 5.885241 11.078785 3.404178 8.681345 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387756 33 H 5.724560 4.787496 6.794063 6.022792 6.923407 34 H 6.984860 6.322506 8.189348 7.630373 8.475202 35 H 6.201060 4.735812 7.148502 5.915657 7.027962 36 H 7.666698 6.401581 8.731060 7.638414 8.720950 37 H 6.497542 5.640464 7.608556 6.886934 7.780734 38 H 6.924796 5.149661 7.760954 6.221456 7.457369 39 H 8.772264 6.956565 9.650637 8.027871 9.321795 40 H 11.142454 10.192727 12.370529 11.518842 12.544984 41 H 11.187967 9.439843 12.114723 10.513971 11.810233 42 H 9.236993 8.417062 10.346180 9.618870 10.521095 43 H 2.934376 4.300240 4.263922 5.301910 5.288478 44 H 9.791073 8.146042 10.496832 8.975597 10.125457 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236399 3.322785 0.000000 34 H 9.838767 2.599344 1.779409 0.000000 35 H 8.276787 3.058763 4.259743 4.719463 0.000000 36 H 10.007175 2.497068 4.737584 4.538231 1.776550 37 H 9.099197 2.478860 4.892905 4.857138 1.774753 38 H 8.622221 4.034567 2.556315 3.475370 3.465773 39 H 10.471510 4.284527 4.507677 4.623007 3.500544 40 H 13.903435 4.514611 6.141099 4.682127 6.489082 41 H 12.955041 5.776771 6.575483 6.169358 5.545276 42 H 11.799550 4.751286 3.639663 2.544307 6.733422 43 H 6.629438 5.160915 4.660309 5.261554 5.932037 44 H 11.106830 6.907171 4.771389 5.186529 7.116384 45 H 4.584848 6.835914 5.985270 7.040368 6.638596 46 H 4.601286 5.572675 4.241971 5.787969 3.924625 47 H 2.673354 8.952496 7.710945 9.048788 8.151726 48 H 2.675252 8.048000 6.473110 8.134740 6.157075 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968898 4.807089 0.000000 39 H 3.112150 4.660659 2.414706 0.000000 40 H 5.009866 6.209460 6.026416 4.947787 0.000000 41 H 4.499232 6.267758 4.753835 2.497872 4.296042 42 H 6.248789 7.041065 4.525593 5.267585 4.288031 43 H 6.833539 5.631228 6.633586 8.310234 9.343384 44 H 7.179942 8.307804 3.719947 4.594416 6.798968 45 H 7.953373 6.666524 7.480530 9.285820 11.195896 46 H 5.599769 5.074404 4.191327 5.927623 9.422290 47 H 9.703196 8.499247 8.807753 10.712394 13.282500 48 H 7.902963 7.329393 6.275511 7.992167 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055925 0.000000 43 H 10.455584 7.578079 0.000000 44 H 5.572023 4.163240 9.349217 0.000000 45 H 11.632925 9.331843 2.300112 10.314445 0.000000 46 H 8.414594 7.799121 4.763049 7.313938 4.292613 47 H 13.168782 11.199511 4.723375 11.467312 2.457634 48 H 10.448718 9.981449 6.318035 8.882867 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832950 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520976192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099234219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000004 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2823 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 764. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000067 -0.000001934 -0.000001192 2 9 0.000000070 -0.000001165 -0.000000386 3 9 0.000000052 0.000000897 -0.000000224 4 8 -0.000000102 0.000000660 0.000000174 5 7 -0.000000002 -0.000000348 0.000001671 6 7 0.000000226 -0.000000098 -0.000000603 7 7 0.000000010 0.000000294 0.000001453 8 7 0.000000275 -0.000000689 0.000002696 9 7 0.000000015 0.000001093 0.000000337 10 6 0.000000121 -0.000000007 -0.000000093 11 6 -0.000000067 -0.000000174 -0.000000932 12 6 0.000000113 -0.000000794 0.000000706 13 6 0.000000122 0.000000372 -0.000000252 14 6 0.000000023 0.000000594 -0.000001620 15 6 -0.000000069 -0.000000659 -0.000000781 16 6 -0.000000089 -0.000000399 -0.000000087 17 6 -0.000000136 0.000001131 -0.000000054 18 6 0.000000113 -0.000000961 -0.000000851 19 6 0.000000041 -0.000000145 -0.000000297 20 6 -0.000000043 0.000001344 0.000000034 21 6 -0.000000254 -0.000000538 0.000002067 22 6 0.000000077 -0.000001277 -0.000000889 23 6 -0.000000154 0.000000727 -0.000000436 24 6 -0.000000010 -0.000000373 -0.000000478 25 6 -0.000000182 0.000000184 0.000002765 26 6 0.000000003 -0.000000868 -0.000000627 27 6 -0.000000017 0.000000601 -0.000000047 28 6 0.000000040 -0.000000511 -0.000000229 29 6 -0.000000184 0.000000901 0.000000108 30 6 -0.000000084 0.000000425 -0.000000173 31 6 -0.000000052 0.000000881 0.000000256 32 1 -0.000000009 -0.000000771 -0.000001309 33 1 0.000000051 -0.000000650 0.000000801 34 1 0.000000053 -0.000001342 0.000000453 35 1 -0.000000056 0.000001126 -0.000001367 36 1 -0.000000047 0.000000878 -0.000001657 37 1 -0.000000015 0.000000373 -0.000002255 38 1 -0.000000144 0.000000974 0.000000799 39 1 -0.000000062 0.000001648 0.000000197 40 1 0.000000016 -0.000000683 -0.000000497 41 1 -0.000000103 0.000002018 0.000000104 42 1 0.000000174 -0.000001464 0.000001623 43 1 0.000000137 -0.000002103 -0.000000915 44 1 -0.000000024 0.000000704 0.000003076 45 1 0.000000113 -0.000001505 -0.000000965 46 1 -0.000000018 0.000000891 0.000000016 47 1 0.000000098 -0.000000845 -0.000000520 48 1 -0.000000086 0.000001586 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000101 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 185 DE= -2.96D-11 DEPred=-8.15D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.50302987D-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: 0.51476 0.48524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 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-0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.229995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717587 2.594868 2 9 0 -3.548890 -0.960039 1.777148 3 9 0 -6.994212 -0.946794 -1.385139 4 8 0 -0.814733 0.224330 -1.276505 5 7 0 -2.100903 2.015154 0.698654 6 7 0 1.550643 -1.061457 0.252433 7 7 0 -1.835326 2.723434 -0.423120 8 7 0 -3.641118 3.568941 0.632061 9 7 0 8.615214 1.015996 -1.665448 10 6 0 -1.510280 -0.227863 -0.142808 11 6 0 -0.881166 -1.590426 0.278640 12 6 0 -1.349933 0.812083 0.993763 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814171 -2.562917 -0.903285 15 6 0 0.483997 -1.421560 0.894143 16 6 0 -3.942760 -0.784144 0.493863 17 6 0 -3.470349 -0.264294 -1.768851 18 6 0 2.651111 -0.991317 1.079928 19 6 0 -5.287148 -0.962662 0.219547 20 6 0 -4.810676 -0.434021 -2.097307 21 6 0 -3.184571 2.525716 1.303061 22 6 0 2.406356 -1.310032 2.386948 23 6 0 -5.698074 -0.780126 -1.091673 24 6 0 3.944755 -0.575508 0.504435 25 6 0 -2.785577 3.642722 -0.415858 26 6 0 5.143238 -0.716548 1.213980 27 6 0 3.977276 -0.024058 -0.781756 28 6 0 6.345940 -0.307050 0.661182 29 6 0 5.175261 0.386851 -1.344812 30 6 0 6.365642 0.248584 -0.623067 31 6 0 7.609873 0.672946 -1.200412 32 1 0 -1.538169 -2.008870 1.046695 33 1 0 -0.293305 1.071694 1.084133 34 1 0 -1.708877 0.423956 1.946043 35 1 0 -0.148191 -2.172051 -1.673114 36 1 0 -1.807148 -2.710103 -1.334748 37 1 0 -0.434973 -3.531403 -0.568729 38 1 0 -0.996058 1.174846 -1.371528 39 1 0 -2.754124 -0.000373 -2.537221 40 1 0 -5.985247 -1.232235 1.001558 41 1 0 -5.166310 -0.301502 -3.111719 42 1 0 -3.592559 2.113100 2.214410 43 1 0 3.089863 -1.315478 3.222838 44 1 0 -2.856083 4.391358 -1.191425 45 1 0 5.145774 -1.161736 2.202968 46 1 0 3.049074 0.078176 -1.331574 47 1 0 7.270715 -0.420700 1.215315 48 1 0 5.193842 0.815762 -2.340311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605628 4.266514 6.290414 0.000000 5 N 5.066109 3.480170 6.087676 2.960159 0.000000 6 N 2.560480 5.323559 8.701112 3.096111 4.795669 7 N 5.960104 4.620114 6.403918 2.831148 1.352985 8 N 7.148112 4.672407 5.975300 4.776767 2.188824 9 N 9.352005 12.795374 15.734844 9.471109 11.019187 10 C 3.850976 2.894519 5.668665 1.404825 2.467391 11 C 2.836695 3.124046 6.368027 2.390864 3.829410 12 C 3.657730 2.930787 6.372653 2.405413 1.448595 13 C 5.008647 2.370848 4.132818 2.418722 2.855218 14 C 3.924683 4.151220 6.406008 2.812123 5.018029 15 C 1.746906 4.154139 7.832250 3.017841 4.304756 16 C 5.227052 1.353844 3.587265 3.733065 3.357148 17 C 6.243278 3.614463 3.609800 2.744714 3.627650 18 C 2.535912 6.239158 9.955440 4.363788 5.636122 19 C 6.532834 2.334024 2.342933 4.863087 4.387378 20 C 7.389343 4.108553 2.353285 4.132155 4.599862 21 C 5.930212 3.536661 5.813614 4.191261 1.341758 22 C 1.716892 5.996607 10.135643 5.113762 5.850007 23 C 7.487793 3.589080 1.339357 4.988999 4.894742 24 C 3.983820 7.610675 11.107176 5.144338 6.580216 25 C 7.092859 5.155320 6.302045 4.038607 2.088036 26 C 4.711249 8.713755 12.414755 6.525733 7.759210 27 C 4.967388 8.004200 11.026743 4.823880 6.579838 28 C 6.084897 9.978949 13.511343 7.437220 8.760320 29 C 6.286412 9.363309 12.242399 5.992588 7.731087 30 C 6.763060 10.272280 13.434858 7.210087 8.749292 31 C 8.194840 11.664068 14.694794 8.436885 9.985346 32 H 2.779297 2.382563 6.067144 3.302696 4.078060 33 H 3.339779 3.899620 7.421169 2.561743 2.075120 34 H 3.325789 2.308595 6.396132 3.350248 2.059509 35 H 4.385401 4.993800 6.960761 2.518773 5.193367 36 H 4.793109 3.972441 5.478817 3.098254 5.152579 37 H 3.834854 4.670281 7.097207 3.840663 5.928396 38 H 5.210815 4.581358 6.362342 0.972311 2.492480 39 H 6.448015 4.490700 4.494592 2.324034 3.867807 40 H 6.939641 2.571278 2.606877 5.834842 5.072022 41 H 8.342151 5.191410 2.595902 4.751919 5.411336 42 H 5.804324 3.104398 5.821594 4.844611 2.128883 43 H 2.454333 6.803630 11.093149 6.153126 6.663983 44 H 8.041780 6.158721 6.757034 4.640956 3.128744 45 H 4.446546 8.707421 12.660963 7.039570 8.054187 46 H 4.890842 7.367168 10.095595 3.866962 5.864809 47 H 6.788565 10.847598 14.509559 8.485264 9.696781 48 H 7.106885 9.825594 12.351827 6.130615 7.992944 6 7 8 9 10 6 N 0.000000 7 N 5.123140 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609352 10.661731 12.728462 0.000000 10 C 3.196928 2.982345 4.422286 10.314613 0.000000 11 C 2.488813 4.473508 5.861852 10.037636 1.558840 12 C 3.531723 2.428256 3.602863 10.315869 1.548868 13 C 4.647678 3.362954 4.198853 11.763892 1.535951 14 C 3.030250 5.405443 6.924492 10.114486 2.552522 15 C 1.295839 4.929038 6.479997 8.866221 2.545058 16 C 5.505694 4.193475 4.365711 12.868793 2.575220 17 C 5.470962 3.662077 4.526282 12.153628 2.547001 18 C 1.378657 6.015533 7.783873 6.865633 4.403988 19 C 6.838584 5.090717 4.838906 14.168414 3.864707 20 C 6.810385 4.650283 4.984077 13.510869 3.841248 21 C 6.032734 2.199831 1.321740 12.260760 3.532135 22 C 2.313047 6.492857 7.965924 7.770601 4.786521 23 C 7.377647 5.257634 5.110451 14.436949 4.329314 24 C 2.455896 6.719577 8.645127 5.390219 5.504288 25 C 6.432630 1.322165 1.354816 11.766019 4.084405 26 C 3.735006 7.950719 9.791270 4.831918 6.808009 27 C 2.834482 6.439229 8.540986 4.834573 5.528386 28 C 4.871455 8.791624 10.712865 3.509026 7.897649 29 C 4.217422 7.446977 9.579262 3.511681 6.820495 30 C 5.066253 8.568590 10.617691 2.595391 7.904923 31 C 6.467857 9.696415 11.761357 1.159592 9.225354 32 H 3.327041 4.964208 5.975474 10.936028 2.141887 33 H 2.939763 2.716226 4.201007 9.323359 2.162234 34 H 3.962227 3.304016 3.918040 10.953549 2.197181 35 H 2.797712 5.326789 7.104461 9.325287 2.824357 36 H 4.063489 5.509554 6.830679 11.073338 2.769543 37 H 3.273776 6.411331 7.882648 10.187616 3.500153 38 H 3.758190 2.000493 4.091748 9.617077 1.934365 39 H 5.238234 3.568296 4.855009 11.447919 2.707788 40 H 7.574959 5.907527 5.355629 15.011360 4.726909 41 H 7.550663 5.241590 5.596645 13.919695 4.710246 42 H 6.354502 3.227528 2.150735 12.856386 3.920774 43 H 3.355149 7.339162 8.710670 7.736965 5.802740 44 H 7.158014 2.101002 2.148895 11.966973 4.924224 45 H 4.091406 8.409913 10.102303 5.634197 7.118837 46 H 2.460313 5.628503 7.797434 5.654458 4.721709 47 H 5.835832 9.771900 11.632950 3.488634 8.887494 48 H 4.849657 7.531536 9.719645 3.493039 7.131860 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081914 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860586 4.490289 17 C 3.557347 3.645105 1.394742 3.617755 4.905879 18 C 3.671235 4.389536 5.883455 4.290832 2.217207 19 C 4.450872 4.387572 2.448597 4.881504 5.828531 20 C 4.735340 4.804605 2.437983 4.682940 6.160971 21 C 4.826773 2.529446 3.452182 6.031661 5.404312 22 C 3.915530 4.533656 6.174231 4.771493 2.436466 23 C 5.073160 5.078435 2.793470 5.202531 6.524791 24 C 4.936654 5.495323 7.011514 5.345920 3.583926 25 C 5.612036 3.472841 4.080538 6.529470 6.168725 26 C 6.158893 6.674315 8.317528 6.586548 4.723120 27 C 5.213674 5.677214 6.993854 5.423886 4.118816 28 C 7.350133 7.783928 9.412279 7.668357 5.971497 29 C 6.574613 6.944633 8.260498 6.690993 5.503747 30 C 7.530688 7.903276 9.389226 7.715749 6.299608 31 C 8.911127 9.225610 10.690016 9.029042 7.717008 32 H 1.093918 2.827721 2.628515 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175108 2.618513 34 H 2.742822 1.089183 2.866754 4.223811 3.053051 35 H 2.164459 4.178693 3.549734 1.090386 2.748401 36 H 2.171207 4.246976 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222264 2.418973 2.721290 3.771366 3.750353 39 H 3.737020 3.885832 2.128281 3.605522 4.927419 40 H 5.167452 5.066106 3.424095 5.669142 6.472906 41 H 5.614118 5.714874 3.422368 5.378874 7.016226 42 H 4.981462 2.865658 3.744822 6.269337 5.554749 43 H 4.951057 5.404357 7.173269 5.815710 3.496371 44 H 6.468627 4.455867 4.879422 7.253576 7.021093 45 H 6.341200 6.895821 8.601047 6.865352 4.848989 46 H 4.563311 5.029620 6.129371 4.699305 3.712499 47 H 8.288473 8.711166 10.405284 8.628033 6.867635 48 H 7.039486 7.344185 8.494948 7.041075 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790903 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490676 4.159623 6.817219 4.214690 4.792365 22 C 6.646172 7.273231 1.367401 8.000518 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890281 7.761988 1.475671 9.244408 9.134914 25 C 4.665169 4.190975 7.298580 5.279314 4.852642 26 C 9.114740 9.126648 2.510810 10.480573 10.494039 27 C 8.058033 7.516594 2.481969 9.365529 8.895327 28 C 10.301115 10.112686 3.780917 11.659914 11.493279 29 C 9.374981 8.680459 3.761655 10.664446 10.047837 30 C 10.420039 9.915775 4.270280 11.745835 11.293778 31 C 11.766775 11.134310 5.706053 13.077638 12.501993 32 H 2.754566 3.834601 4.311216 3.979142 4.803561 33 H 4.136553 4.474147 3.595221 5.461188 5.726725 34 H 2.925502 4.168562 4.665045 4.208031 5.167781 35 H 4.584848 3.832158 4.099935 5.608356 4.993941 36 H 3.407928 2.989426 5.353593 4.192825 3.844896 37 H 4.580513 4.618203 4.323658 5.546477 5.574683 38 H 4.000047 2.889828 4.899361 5.051130 4.203156 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387764 4.640400 7.064549 4.038741 5.153886 43 H 7.562235 8.310134 2.211255 8.906096 9.565533 44 H 5.550394 4.731367 8.028786 6.047019 5.284443 45 H 9.255542 9.529865 2.741096 10.621650 10.869813 46 H 7.277469 6.543040 2.667870 8.542945 7.913556 47 H 11.242535 11.148998 4.656681 12.608933 12.527316 48 H 9.698955 8.749931 4.629152 10.934661 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793854 8.835348 0.000000 24 C 7.815541 2.539695 9.776174 0.000000 25 C 2.088440 7.703354 5.338628 7.996110 0.000000 26 C 8.937148 3.036215 11.083958 1.399895 9.193787 27 C 7.882884 3.763270 9.709793 1.399801 7.701645 28 C 9.963293 4.416397 12.180089 2.421224 10.007264 29 C 9.026227 4.946946 10.938708 2.420743 8.650931 30 C 10.005092 5.212045 12.116562 2.794831 9.762578 31 C 11.234774 6.624042 13.387482 4.230629 10.839763 32 H 4.831028 4.224207 4.836035 5.693069 5.969554 33 H 3.243690 3.828591 6.113501 4.583719 3.882213 34 H 2.647356 4.487343 5.156668 5.919520 4.135011 35 H 6.336106 4.873694 5.751237 4.903355 6.507540 36 H 6.022386 5.793516 4.350080 6.404958 6.493078 37 H 6.910323 4.663010 5.961813 5.391755 7.550945 38 H 3.710507 5.645988 5.099921 5.567281 3.194698 39 H 4.616728 7.252117 3.371122 7.379529 4.215840 40 H 4.696476 8.505549 2.160668 9.964105 6.001013 41 H 5.604528 9.412637 2.142998 9.806282 5.337833 42 H 1.080399 6.909021 4.871769 8.183137 3.147900 43 H 7.603211 1.079780 9.804562 2.944166 8.505566 44 H 3.132249 8.544230 5.901788 8.590524 1.080246 45 H 9.154331 2.749591 11.339723 2.161278 9.635735 46 H 7.196533 4.020897 8.792431 2.144873 6.898382 47 H 10.862875 5.081892 13.177286 3.404603 10.968188 48 H 9.294939 5.885240 11.078799 3.404178 8.681379 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807296 6.140264 8.074899 7.518572 8.387755 33 H 5.724568 4.787492 6.794071 6.022791 6.923412 34 H 6.984851 6.322495 8.189342 7.630365 8.475196 35 H 6.201051 4.735807 7.148490 5.915650 7.027951 36 H 7.666691 6.401578 8.731051 7.638408 8.720942 37 H 6.497530 5.640460 7.608543 6.886926 7.780721 38 H 6.924824 5.149684 7.760983 6.221481 7.457398 39 H 8.772272 6.956577 9.650648 8.027885 9.321808 40 H 11.142452 10.192731 12.370530 11.518848 12.544988 41 H 11.187972 9.439855 12.114732 10.513985 11.810246 42 H 9.236986 8.417057 10.346178 9.618870 10.521096 43 H 2.934379 4.300238 4.263924 5.301909 5.288479 44 H 9.791109 8.146074 10.496877 8.975639 10.125504 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236405 3.322794 0.000000 34 H 9.838763 2.599348 1.779409 0.000000 35 H 8.276775 3.058763 4.259736 4.719459 0.000000 36 H 10.007165 2.497068 4.737583 4.538234 1.776550 37 H 9.099182 2.478859 4.892905 4.857136 1.774753 38 H 8.622252 4.034567 2.556320 3.475374 3.465769 39 H 10.471526 4.284514 4.507678 4.623014 3.500536 40 H 13.903441 4.514611 6.141100 4.682132 6.489095 41 H 12.955056 5.776757 6.575486 6.169367 5.545273 42 H 11.799556 4.751285 3.639660 2.544305 6.733427 43 H 6.629439 5.160917 4.660308 5.261533 5.932037 44 H 11.106885 6.907170 4.771390 5.186528 7.116392 45 H 4.584848 6.835912 5.985280 7.040360 6.638585 46 H 4.601286 5.572677 4.241960 5.787956 3.924625 47 H 2.673355 8.952494 7.710957 9.048783 8.151713 48 H 2.675252 8.048001 6.473106 8.134732 6.157069 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807086 0.000000 39 H 3.112128 4.660643 2.414700 0.000000 40 H 5.009884 6.209470 6.026408 4.947787 0.000000 41 H 4.499217 6.267743 4.753827 2.497872 4.296042 42 H 6.248800 7.041067 4.525604 5.267612 4.288034 43 H 6.833541 5.631232 6.633601 8.310232 9.343374 44 H 7.179941 8.307807 3.719957 4.594438 6.798944 45 H 7.953364 6.666511 7.480557 9.285825 11.195892 46 H 5.599769 5.074404 4.191345 5.927636 9.422296 47 H 9.703185 8.499231 8.807784 10.712404 13.282501 48 H 7.902958 7.329386 6.275535 7.992185 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055960 0.000000 43 H 10.455580 7.578049 0.000000 44 H 5.572038 4.163240 9.349223 0.000000 45 H 11.632926 9.331834 2.300118 10.314479 0.000000 46 H 8.414607 7.799116 4.763046 7.313964 4.292612 47 H 13.168790 11.199511 4.723378 11.467360 2.457635 48 H 10.448736 9.981453 6.318033 8.882911 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516298768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7094556827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3055 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 768. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000087 -0.000001607 -0.000001104 2 9 0.000000113 -0.000001255 -0.000000509 3 9 -0.000000123 0.000000932 -0.000000286 4 8 0.000000106 0.000001086 0.000000348 5 7 0.000000007 -0.000000632 0.000001279 6 7 -0.000000042 -0.000000156 -0.000000719 7 7 0.000000023 0.000000142 0.000002087 8 7 -0.000000314 -0.000000515 0.000002455 9 7 -0.000000082 0.000001251 0.000000436 10 6 -0.000000227 0.000000131 0.000000051 11 6 0.000000031 -0.000000086 -0.000000983 12 6 0.000000037 -0.000000654 0.000000561 13 6 -0.000000105 0.000000265 -0.000000025 14 6 -0.000000014 0.000000561 -0.000001628 15 6 0.000000136 -0.000000721 -0.000000867 16 6 0.000000071 -0.000000371 -0.000000337 17 6 -0.000000042 0.000001149 0.000000062 18 6 -0.000000024 -0.000000656 -0.000000687 19 6 0.000000031 -0.000000204 -0.000000383 20 6 -0.000000157 0.000001423 -0.000000032 21 6 0.000000345 -0.000000919 0.000001959 22 6 0.000000136 -0.000001822 -0.000000900 23 6 0.000000030 0.000000687 -0.000000185 24 6 0.000000028 -0.000000376 -0.000000534 25 6 0.000000195 0.000000337 0.000002663 26 6 0.000000130 -0.000000783 -0.000000629 27 6 -0.000000005 0.000000472 -0.000000177 28 6 0.000000006 -0.000000344 -0.000000561 29 6 0.000000129 0.000000857 0.000000187 30 6 0.000000056 0.000000458 -0.000000006 31 6 -0.000000270 0.000000605 0.000000255 32 1 0.000000014 -0.000000709 -0.000001178 33 1 0.000000014 -0.000000745 0.000000772 34 1 0.000000102 -0.000001346 0.000000393 35 1 -0.000000065 0.000001081 -0.000001368 36 1 -0.000000039 0.000000866 -0.000001652 37 1 -0.000000010 0.000000361 -0.000002268 38 1 -0.000000008 0.000000820 0.000000988 39 1 -0.000000176 0.000001671 0.000000185 40 1 0.000000050 -0.000000708 -0.000000518 41 1 -0.000000141 0.000002091 0.000000073 42 1 0.000000021 -0.000001500 0.000001598 43 1 0.000000136 -0.000002153 -0.000000941 44 1 -0.000000093 0.000000800 0.000003086 45 1 0.000000076 -0.000001435 -0.000000881 46 1 -0.000000068 0.000000850 -0.000000019 47 1 0.000000005 -0.000000744 -0.000000493 48 1 -0.000000113 0.000001544 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000000867 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 0.000000110 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= -3.64D-12 DEPred=-3.23D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.22869584D-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: 0.60728 0.39272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 -0.00000 0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 -0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 0.00000 2.10081 A71 2.07498 0.00000 -0.00000 0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A81 2.09523 0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 -0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74461 0.00000 0.00000 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-3.13863 D115 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.274239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717611 2.594865 2 9 0 -3.548880 -0.960051 1.777150 3 9 0 -6.994222 -0.946755 -1.385115 4 8 0 -0.814728 0.224311 -1.276509 5 7 0 -2.100885 2.015146 0.698640 6 7 0 1.550640 -1.061474 0.252432 7 7 0 -1.835301 2.723418 -0.423138 8 7 0 -3.641092 3.568940 0.632032 9 7 0 8.615193 1.016060 -1.665429 10 6 0 -1.510277 -0.227876 -0.142810 11 6 0 -0.881169 -1.590442 0.278640 12 6 0 -1.349923 0.812072 0.993757 13 6 0 -2.997593 -0.431982 -0.467431 14 6 0 -0.814180 -2.562934 -0.903284 15 6 0 0.483995 -1.421580 0.894141 16 6 0 -3.942756 -0.784146 0.493869 17 6 0 -3.470354 -0.264284 -1.768845 18 6 0 2.651108 -0.991334 1.079926 19 6 0 -5.287147 -0.962651 0.219559 20 6 0 -4.810685 -0.433997 -2.097294 21 6 0 -3.184550 2.525718 1.303042 22 6 0 2.406355 -1.310056 2.386945 23 6 0 -5.698080 -0.780101 -1.091656 24 6 0 3.944750 -0.575514 0.504435 25 6 0 -2.785548 3.642710 -0.415885 26 6 0 5.143233 -0.716545 1.213981 27 6 0 3.977266 -0.024060 -0.781754 28 6 0 6.345932 -0.307031 0.661187 29 6 0 5.175249 0.386865 -1.344806 30 6 0 6.365630 0.248609 -0.623059 31 6 0 7.609855 0.672991 -1.200399 32 1 0 -1.538173 -2.008881 1.046696 33 1 0 -0.293293 1.071676 1.084127 34 1 0 -1.708870 0.423951 1.946038 35 1 0 -0.148198 -2.172074 -1.673114 36 1 0 -1.807157 -2.710117 -1.334746 37 1 0 -0.434986 -3.531422 -0.568726 38 1 0 -0.996045 1.174829 -1.371531 39 1 0 -2.754133 -0.000363 -2.537217 40 1 0 -5.985245 -1.232223 1.001573 41 1 0 -5.166325 -0.301466 -3.111702 42 1 0 -3.592543 2.113111 2.214392 43 1 0 3.089862 -1.315502 3.222835 44 1 0 -2.856050 4.391340 -1.191458 45 1 0 5.145772 -1.161735 2.202968 46 1 0 3.049065 0.078168 -1.331573 47 1 0 7.270706 -0.420671 1.215322 48 1 0 5.193826 0.815782 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605629 4.266513 6.290416 0.000000 5 N 5.066115 3.480183 6.087664 2.960153 0.000000 6 N 2.560480 5.323548 8.701115 3.096106 4.795657 7 N 5.960106 4.620126 6.403908 2.831138 1.352985 8 N 7.148120 4.672426 5.975271 4.776757 2.188824 9 N 9.352004 12.795352 15.734836 9.471090 11.019134 10 C 3.850978 2.894517 5.668665 1.404825 2.467388 11 C 2.836695 3.124037 6.368032 2.390864 3.829409 12 C 3.657735 2.930791 6.372646 2.405411 1.448595 13 C 5.008648 2.370848 4.132818 2.418724 2.855213 14 C 3.924681 4.151210 6.406022 2.812123 5.018027 15 C 1.746906 4.154130 7.832254 3.017841 4.304755 16 C 5.227048 1.353844 3.587265 3.733066 3.357150 17 C 6.243283 3.614462 3.609800 2.744717 3.627635 18 C 2.535912 6.239146 9.955441 4.363782 5.636110 19 C 6.532831 2.334025 2.342933 4.863089 4.387376 20 C 7.389348 4.108552 2.353286 4.132158 4.599845 21 C 5.930221 3.536680 5.813592 4.191254 1.341758 22 C 1.716892 5.996597 10.135644 5.113761 5.850004 23 C 7.487794 3.589080 1.339357 4.989002 4.894730 24 C 3.983820 7.610661 11.107175 5.144328 6.580193 25 C 7.092863 5.155336 6.302026 4.038596 2.088036 26 C 4.711250 8.713741 12.414754 6.525722 7.759185 27 C 4.967388 8.004183 11.026739 4.823866 6.579806 28 C 6.084898 9.978933 13.511340 7.437206 8.760286 29 C 6.286411 9.363291 12.242393 5.992571 7.731047 30 C 6.763060 10.272262 13.434853 7.210071 8.749252 31 C 8.194839 11.664047 14.694787 8.436866 9.985299 32 H 2.779297 2.382551 6.067148 3.302696 4.078061 33 H 3.339783 3.899621 7.421163 2.561742 2.075120 34 H 3.325797 2.308598 6.396121 3.350247 2.059509 35 H 4.385399 4.993792 6.960776 2.518773 5.193363 36 H 4.793108 3.972433 5.478834 3.098254 5.152577 37 H 3.834851 4.670269 7.097223 3.840663 5.928394 38 H 5.210815 4.581362 6.362345 0.972311 2.492471 39 H 6.448023 4.490700 4.494592 2.324038 3.867788 40 H 6.939637 2.571278 2.606877 5.834843 5.072024 41 H 8.342158 5.191410 2.595902 4.751923 5.411315 42 H 5.804336 3.104419 5.821568 4.844606 2.128884 43 H 2.454333 6.803620 11.093148 6.153125 6.663980 44 H 8.041784 6.158737 6.757013 4.640944 3.128744 45 H 4.446548 8.707409 12.660964 7.039563 8.054167 46 H 4.890841 7.367152 10.095590 3.866948 5.864779 47 H 6.788566 10.847582 14.509556 8.485250 9.696746 48 H 7.106884 9.825574 12.351819 6.130596 7.992900 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966987 2.255920 0.000000 9 N 7.609352 10.661669 12.728396 0.000000 10 C 3.196923 2.982341 4.422280 10.314596 0.000000 11 C 2.488813 4.473504 5.861849 10.037637 1.558840 12 C 3.531714 2.428256 3.602863 10.315833 1.548867 13 C 4.647675 3.362949 4.198843 11.763878 1.535951 14 C 3.030254 5.405437 6.924486 10.114501 2.552522 15 C 1.295839 4.929033 6.479995 8.866221 2.545057 16 C 5.505689 4.193479 4.365712 12.868776 2.575219 17 C 5.470965 3.662061 4.526253 12.153618 2.547002 18 C 1.378657 6.015517 7.783861 6.865633 4.403984 19 C 6.838581 5.090717 4.838899 14.168400 3.864707 20 C 6.810389 4.650266 4.984041 13.510862 3.841248 21 C 6.032724 2.199831 1.321740 12.260703 3.532132 22 C 2.313047 6.492851 7.965923 7.770600 4.786520 23 C 7.377648 5.257625 5.110426 14.436939 4.329314 24 C 2.455896 6.719549 8.645102 5.390219 5.504280 25 C 6.432614 1.322165 1.354816 11.765949 4.084400 26 C 3.735007 7.950688 9.791242 4.831918 6.808001 27 C 2.834481 6.439191 8.540950 4.834573 5.528374 28 C 4.871456 8.791584 10.712826 3.509026 7.897638 29 C 4.217421 7.446929 9.579215 3.511681 6.820480 30 C 5.066254 8.568542 10.617643 2.595390 7.904909 31 C 6.467857 9.696358 11.761299 1.159592 9.225338 32 H 3.327042 4.964207 5.975475 10.936030 2.141888 33 H 2.939751 2.716226 4.201009 9.323319 2.162234 34 H 3.962221 3.304017 3.918041 10.953519 2.197181 35 H 2.797715 5.326780 7.104452 9.325303 2.824357 36 H 4.063491 5.509548 6.830672 11.073352 2.769543 37 H 3.273783 6.411325 7.882644 10.187644 3.500153 38 H 3.758179 2.000482 4.091736 9.617041 1.934365 39 H 5.238241 3.568272 4.854973 11.447912 2.707789 40 H 7.574954 5.907531 5.355630 15.011344 4.726909 41 H 7.550671 5.241567 5.596599 13.919692 4.710247 42 H 6.354495 3.227528 2.150735 12.856335 3.920772 43 H 3.355149 7.339157 8.710670 7.736963 5.802738 44 H 7.157997 2.101002 2.148895 11.966895 4.924218 45 H 4.091407 8.409888 10.102282 5.634197 7.118831 46 H 2.460311 5.628466 7.797399 5.654457 4.721696 47 H 5.835833 9.771858 11.632909 3.488634 8.887483 48 H 4.849656 7.531482 9.719590 3.493039 7.131843 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085544 1.393359 3.860585 4.490286 17 C 3.557354 3.645098 1.394742 3.617769 4.905885 18 C 3.671235 4.389527 5.883452 4.290835 2.217207 19 C 4.450872 4.387569 2.448597 4.881508 5.828530 20 C 4.735348 4.804598 2.437983 4.682957 6.160977 21 C 4.826773 2.529446 3.452175 6.031659 5.404312 22 C 3.915530 4.533654 6.174230 4.771494 2.436466 23 C 5.073164 5.078429 2.793470 5.202543 6.524794 24 C 4.936654 5.495306 7.011508 5.345926 3.583926 25 C 5.612032 3.472841 4.080531 6.529462 6.168721 26 C 6.158894 6.674297 8.317522 6.586557 4.723121 27 C 5.213673 5.677191 6.993844 5.423892 4.118815 28 C 7.350134 7.783904 9.412270 7.668368 5.971498 29 C 6.574611 6.944605 8.260486 6.691002 5.503746 30 C 7.530688 7.903248 9.389215 7.715761 6.299608 31 C 8.911126 9.225578 10.690003 9.029056 7.717008 32 H 1.093918 2.827723 2.628516 2.152571 2.111246 33 H 2.842759 1.091800 3.461438 4.175107 2.618511 34 H 2.742824 1.089183 2.866751 4.223813 3.053053 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164373 4.705784 4.022902 1.092559 2.726892 38 H 3.222263 2.418969 2.721292 3.771366 3.750350 39 H 3.737030 3.885825 2.128282 3.605541 4.927428 40 H 5.167450 5.066104 3.424095 5.669143 6.472902 41 H 5.614128 5.714865 3.422368 5.378895 7.016235 42 H 4.981464 2.865658 3.744815 6.269338 5.554751 43 H 4.951057 5.404354 7.173268 5.815710 3.496371 44 H 6.468621 4.455866 4.879414 7.253565 7.021087 45 H 6.341202 6.895807 8.601044 6.865361 4.848991 46 H 4.563308 5.029599 6.129360 4.699309 3.712497 47 H 8.288474 8.711142 10.405275 8.628045 6.867636 48 H 7.039484 7.344155 8.494934 7.041085 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623098 6.790905 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159601 6.817209 4.214685 4.792339 22 C 6.646167 7.273234 1.367401 8.000514 8.541753 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890272 7.761987 1.475671 9.244401 9.134915 25 C 4.665172 4.190950 7.298564 5.279312 4.852613 26 C 9.114732 9.126647 2.510810 10.480567 10.494040 27 C 8.058021 7.516589 2.481969 9.365519 8.895324 28 C 10.301103 10.112683 3.780917 11.659906 11.493278 29 C 9.374967 8.680453 3.761655 10.664434 10.047832 30 C 10.420026 9.915769 4.270280 11.745824 11.293774 31 C 11.766759 11.134301 5.706053 13.077625 12.501987 32 H 2.754562 3.834607 4.311216 3.979140 4.803568 33 H 4.136552 4.474143 3.595209 5.461185 5.726720 34 H 2.925498 4.168555 4.665039 4.208024 5.167772 35 H 4.584848 3.832173 4.099937 5.608361 4.993959 36 H 3.407929 2.989442 5.353595 4.192831 3.844916 37 H 4.580511 4.618218 4.323665 5.546480 5.574702 38 H 4.000051 2.889829 4.899349 5.051133 4.203158 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387764 4.640379 7.064543 4.038732 5.153859 43 H 7.562229 8.310136 2.211255 8.906091 9.565535 44 H 5.550397 4.731341 8.028770 6.047018 5.284413 45 H 9.255535 9.529866 2.741096 10.621645 10.869816 46 H 7.277457 6.543035 2.667870 8.542935 7.913552 47 H 11.242524 11.148995 4.656681 12.608925 12.527315 48 H 9.698939 8.749921 4.629152 10.934647 10.085199 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793835 8.835348 0.000000 24 C 7.815519 2.539695 9.776172 0.000000 25 C 2.088440 7.703350 5.338611 7.996082 0.000000 26 C 8.937124 3.036215 11.083956 1.399895 9.193756 27 C 7.882852 3.763270 9.709787 1.399801 7.701605 28 C 9.963259 4.416397 12.180085 2.421224 10.007220 29 C 9.026186 4.946946 10.938701 2.420743 8.650879 30 C 10.005050 5.212045 12.116556 2.794831 9.762525 31 C 11.234723 6.624041 13.387473 4.230629 10.839701 32 H 4.831031 4.224207 4.836039 5.693069 5.969553 33 H 3.243691 3.828588 6.113496 4.583698 3.882214 34 H 2.647357 4.487344 5.156658 5.919508 4.135012 35 H 6.336102 4.873694 5.751250 4.903360 6.507530 36 H 6.022383 5.793517 4.350096 6.404963 6.493070 37 H 6.910323 4.663011 5.961827 5.391767 7.550938 38 H 3.710498 5.645982 5.099923 5.567262 3.194686 39 H 4.616702 7.252123 3.371122 7.379531 4.215806 40 H 4.696476 8.505543 2.160668 9.964096 6.001018 41 H 5.604495 9.412643 2.142998 9.806285 5.337795 42 H 1.080399 6.909025 4.871747 8.183119 3.147900 43 H 7.603212 1.079780 9.804561 2.944166 8.505563 44 H 3.132249 8.544225 5.901771 8.590493 1.080246 45 H 9.154313 2.749591 11.339723 2.161278 9.635711 46 H 7.196503 4.020897 8.792424 2.144873 6.898344 47 H 10.862840 5.081891 13.177282 3.404603 10.968143 48 H 9.294892 5.885240 11.078789 3.404178 8.681320 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074901 7.518572 8.387756 33 H 5.724545 4.787466 6.794043 6.022759 6.923379 34 H 6.984838 6.322477 8.189323 7.630342 8.475173 35 H 6.201058 4.735815 7.148501 5.915660 7.027963 36 H 7.666699 6.401583 8.731061 7.638416 8.720952 37 H 6.497546 5.640474 7.608563 6.886945 7.780743 38 H 6.924803 5.149660 7.760958 6.221452 7.457369 39 H 8.772274 6.956575 9.650648 8.027881 9.321805 40 H 11.142444 10.192720 12.370519 11.518835 12.544975 41 H 11.187976 9.439855 12.114733 10.513984 11.810245 42 H 9.236967 8.417031 10.346149 9.618835 10.521060 43 H 2.934378 4.300238 4.263924 5.301909 5.288478 44 H 9.791075 8.146031 10.496830 8.975583 10.125447 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236368 3.322794 0.000000 34 H 9.838736 2.599351 1.779409 0.000000 35 H 8.276789 3.058763 4.259735 4.719460 0.000000 36 H 10.007177 2.497068 4.737582 4.538236 1.776550 37 H 9.099207 2.478859 4.892904 4.857139 1.774753 38 H 8.622218 4.034567 2.556316 3.475371 3.465769 39 H 10.471520 4.284522 4.507674 4.623007 3.500556 40 H 13.903426 4.514607 6.141097 4.682126 6.489098 41 H 12.955054 5.776766 6.575480 6.169357 5.545296 42 H 11.799511 4.751291 3.639661 2.544307 6.733426 43 H 6.629438 5.160917 4.660304 5.261534 5.932037 44 H 11.106816 6.907167 4.771391 5.186528 7.116379 45 H 4.584848 6.835916 5.985262 7.040350 6.638592 46 H 4.601286 5.572673 4.241936 5.787940 3.924630 47 H 2.673355 8.952497 7.710928 9.048764 8.151724 48 H 2.675252 8.047999 6.473073 8.134707 6.157080 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807086 0.000000 39 H 3.112148 4.660662 2.414699 0.000000 40 H 5.009887 6.209471 6.026412 4.947787 0.000000 41 H 4.499242 6.267767 4.753828 2.497872 4.296042 42 H 6.248801 7.041070 4.525596 5.267589 4.288031 43 H 6.833541 5.631233 6.633595 8.310238 9.343367 44 H 7.179930 8.307797 3.719945 4.594400 6.798949 45 H 7.953372 6.666526 7.480541 9.285829 11.195885 46 H 5.599771 5.074414 4.191321 5.927634 9.422284 47 H 9.703196 8.499253 8.807758 10.712404 13.282490 48 H 7.902966 7.329406 6.275502 7.992178 11.846268 41 42 43 44 45 41 H 0.000000 42 H 6.055927 0.000000 43 H 10.455584 7.578052 0.000000 44 H 5.571996 4.163240 9.349219 0.000000 45 H 11.632932 9.331821 2.300117 10.314452 0.000000 46 H 8.414607 7.799091 4.763046 7.313923 4.292612 47 H 13.168792 11.199481 4.723377 11.467311 2.457635 48 H 10.448733 9.981412 6.318033 8.882846 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7531473075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7109730797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2406 1624. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2059 124. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000171 -0.000001827 -0.000001102 2 9 0.000000020 -0.000001165 -0.000000371 3 9 0.000000008 0.000000805 -0.000000302 4 8 -0.000000142 0.000000625 0.000000197 5 7 0.000000143 -0.000000451 0.000001734 6 7 -0.000000037 -0.000000263 -0.000000750 7 7 -0.000000094 0.000000404 0.000002041 8 7 0.000000235 -0.000000343 0.000002593 9 7 -0.000000056 0.000000914 0.000000350 10 6 0.000000153 0.000000072 -0.000000083 11 6 0.000000052 -0.000000283 -0.000000962 12 6 0.000000057 -0.000000656 0.000000744 13 6 0.000000014 0.000000283 -0.000000096 14 6 -0.000000041 0.000000597 -0.000001611 15 6 -0.000000029 -0.000000432 -0.000000897 16 6 -0.000000058 -0.000000353 -0.000000354 17 6 -0.000000076 0.000001195 0.000000040 18 6 0.000000048 -0.000000721 -0.000000637 19 6 0.000000044 -0.000000156 -0.000000350 20 6 -0.000000069 0.000001297 -0.000000040 21 6 -0.000000134 -0.000000967 0.000001678 22 6 0.000000070 -0.000001483 -0.000000881 23 6 -0.000000089 0.000000704 -0.000000173 24 6 0.000000051 -0.000000297 -0.000000409 25 6 -0.000000250 0.000000318 0.000002559 26 6 0.000000035 -0.000000780 -0.000000594 27 6 -0.000000064 0.000000559 -0.000000117 28 6 0.000000047 -0.000000490 -0.000000339 29 6 -0.000000130 0.000000908 0.000000040 30 6 -0.000000047 0.000000339 0.000000009 31 6 0.000000060 0.000001021 0.000000187 32 1 0.000000105 -0.000000711 -0.000001256 33 1 0.000000042 -0.000000730 0.000000813 34 1 0.000000079 -0.000001303 0.000000410 35 1 -0.000000068 0.000001108 -0.000001385 36 1 -0.000000070 0.000000868 -0.000001690 37 1 -0.000000018 0.000000354 -0.000002277 38 1 -0.000000070 0.000000936 0.000000852 39 1 -0.000000058 0.000001665 0.000000154 40 1 0.000000049 -0.000000705 -0.000000527 41 1 -0.000000117 0.000002002 0.000000054 42 1 0.000000115 -0.000001541 0.000001644 43 1 0.000000138 -0.000002188 -0.000000948 44 1 -0.000000027 0.000000766 0.000003141 45 1 0.000000090 -0.000001476 -0.000000924 46 1 -0.000000058 0.000000900 -0.000000004 47 1 0.000000060 -0.000000850 -0.000000528 48 1 -0.000000086 0.000001534 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000713 RMS 0.000000126 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= -5.91D-12 DEPred=-2.27D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.46860304D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 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2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00001 -0.00001 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.258776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717554 2.594873 2 9 0 -3.548903 -0.960030 1.777143 3 9 0 -6.994198 -0.946850 -1.385173 4 8 0 -0.814735 0.224360 -1.276493 5 7 0 -2.100929 2.015165 0.698674 6 7 0 1.550648 -1.061436 0.252435 7 7 0 -1.835356 2.723456 -0.423094 8 7 0 -3.641156 3.568941 0.632091 9 7 0 8.615241 1.015915 -1.665473 10 6 0 -1.510284 -0.227843 -0.142801 11 6 0 -0.881162 -1.590404 0.278644 12 6 0 -1.349950 0.812098 0.993776 13 6 0 -2.997594 -0.431972 -0.467436 14 6 0 -0.814163 -2.562892 -0.903283 15 6 0 0.484000 -1.421532 0.894147 16 6 0 -3.942764 -0.784145 0.493854 17 6 0 -3.470341 -0.264301 -1.768859 18 6 0 2.651116 -0.991296 1.079929 19 6 0 -5.287147 -0.962683 0.219527 20 6 0 -4.810663 -0.434049 -2.097326 21 6 0 -3.184602 2.525713 1.303083 22 6 0 2.406360 -1.310004 2.386950 23 6 0 -5.698065 -0.780160 -1.091697 24 6 0 3.944764 -0.575502 0.504433 25 6 0 -2.785615 3.642737 -0.415827 26 6 0 5.143246 -0.716552 1.213977 27 6 0 3.977288 -0.024061 -0.781762 28 6 0 6.345952 -0.307074 0.661174 29 6 0 5.175279 0.386829 -1.344823 30 6 0 6.365659 0.248550 -0.623079 31 6 0 7.609894 0.672888 -1.200431 32 1 0 -1.538163 -2.008852 1.046698 33 1 0 -0.293324 1.071718 1.084149 34 1 0 -1.708891 0.423962 1.946053 35 1 0 -0.148186 -2.172021 -1.673113 36 1 0 -1.807139 -2.710084 -1.334745 37 1 0 -0.434959 -3.531376 -0.568729 38 1 0 -0.996069 1.174875 -1.371514 39 1 0 -2.754113 -0.000376 -2.537224 40 1 0 -5.985250 -1.232261 1.001534 41 1 0 -5.166290 -0.301542 -3.111741 42 1 0 -3.592587 2.113087 2.214428 43 1 0 3.089867 -1.315451 3.222840 44 1 0 -2.856125 4.391379 -1.191387 45 1 0 5.145778 -1.161734 2.202968 46 1 0 3.049087 0.078181 -1.331579 47 1 0 7.270727 -0.420733 1.215306 48 1 0 5.193863 0.815732 -2.340326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442570 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605623 4.266515 6.290413 0.000000 5 N 5.066104 3.480159 6.087695 2.960163 0.000000 6 N 2.560480 5.323573 8.701108 3.096115 4.795688 7 N 5.960100 4.620103 6.403935 2.831155 1.352985 8 N 7.148106 4.672391 5.975334 4.776774 2.188824 9 N 9.352006 12.795404 15.734853 9.471131 11.019256 10 C 3.850974 2.894521 5.668666 1.404825 2.467393 11 C 2.836695 3.124054 6.368019 2.390864 3.829411 12 C 3.657726 2.930784 6.372663 2.405413 1.448595 13 C 5.008647 2.370848 4.132818 2.418722 2.855223 14 C 3.924685 4.151223 6.405985 2.812127 5.018032 15 C 1.746907 4.154151 7.832246 3.017839 4.304760 16 C 5.227058 1.353844 3.587265 3.733065 3.357148 17 C 6.243274 3.614463 3.609800 2.744714 3.627667 18 C 2.535912 6.239175 9.955440 4.363791 5.636142 19 C 6.532839 2.334024 2.342933 4.863087 4.387385 20 C 7.389340 4.108552 2.353285 4.132155 4.599882 21 C 5.930206 3.536644 5.813642 4.191266 1.341758 22 C 1.716892 5.996624 10.135644 5.113761 5.850016 23 C 7.487794 3.589080 1.339356 4.988999 4.894758 24 C 3.983820 7.610696 11.107178 5.144347 6.580250 25 C 7.092854 5.155307 6.302072 4.038615 2.088036 26 C 4.711248 8.713775 12.414756 6.525741 7.759246 27 C 4.967390 8.004223 11.026747 4.823895 6.579884 28 C 6.084896 9.978972 13.511345 7.437232 8.760366 29 C 6.286413 9.363335 12.242405 5.992606 7.731142 30 C 6.763060 10.272306 13.434863 7.210104 8.749348 31 C 8.194840 11.664095 14.694801 8.436904 9.985410 32 H 2.779297 2.382573 6.067138 3.302696 4.078056 33 H 3.339774 3.899619 7.421178 2.561741 2.075119 34 H 3.325783 2.308595 6.396145 3.350248 2.059509 35 H 4.385404 4.993803 6.960735 2.518777 5.193372 36 H 4.793111 3.972440 5.478788 3.098261 5.152580 37 H 3.834858 4.670288 7.097181 3.840666 5.928397 38 H 5.210810 4.581356 6.362347 0.972311 2.492485 39 H 6.448008 4.490701 4.494591 2.324034 3.867828 40 H 6.939650 2.571278 2.606877 5.834842 5.072026 41 H 8.342145 5.191410 2.595902 4.751919 5.411361 42 H 5.804317 3.104380 5.821624 4.844614 2.128883 43 H 2.454333 6.803648 11.093152 6.153125 6.663992 44 H 8.041775 6.158708 6.757062 4.640966 3.128744 45 H 4.446543 8.707438 12.660961 7.039575 8.054213 46 H 4.890845 7.367191 10.095600 3.866979 5.864854 47 H 6.788563 10.847621 14.509561 8.485276 9.696827 48 H 7.106887 9.825621 12.351835 6.130637 7.993006 6 7 8 9 10 6 N 0.000000 7 N 5.123160 0.000000 8 N 6.967019 2.255919 0.000000 9 N 7.609352 10.661810 12.728551 0.000000 10 C 3.196935 2.982348 4.422289 10.314636 0.000000 11 C 2.488813 4.473512 5.861854 10.037637 1.558840 12 C 3.531739 2.428257 3.602864 10.315918 1.548868 13 C 4.647681 3.362958 4.198861 11.763911 1.535951 14 C 3.030245 5.405450 6.924495 10.114467 2.552522 15 C 1.295839 4.929043 6.480001 8.866221 2.545059 16 C 5.505701 4.193474 4.365711 12.868815 2.575221 17 C 5.470958 3.662096 4.526310 12.153639 2.547001 18 C 1.378657 6.015554 7.783894 6.865633 4.403996 19 C 6.838587 5.090721 4.838916 14.168432 3.864708 20 C 6.810379 4.650305 4.984114 13.510876 3.841248 21 C 6.032752 2.199831 1.321740 12.260837 3.532137 22 C 2.313047 6.492866 7.965933 7.770601 4.786524 23 C 7.377644 5.257649 5.110480 14.436960 4.329314 24 C 2.455896 6.719614 8.645165 5.390219 5.504301 25 C 6.432650 1.322165 1.354816 11.766109 4.084409 26 C 3.735006 7.950758 9.791310 4.831918 6.808021 27 C 2.834483 6.439280 8.541038 4.834573 5.528404 28 C 4.871455 8.791675 10.712920 3.509025 7.897664 29 C 4.217422 7.447040 9.579329 3.511682 6.820515 30 C 5.066253 8.568653 10.617758 2.595391 7.904941 31 C 6.467856 9.696486 11.761436 1.159592 9.225375 32 H 3.327041 4.964207 5.975471 10.936027 2.141886 33 H 2.939783 2.716226 4.201007 9.323415 2.162234 34 H 3.962240 3.304016 3.918040 10.953594 2.197182 35 H 2.797708 5.326799 7.104467 9.325269 2.824357 36 H 4.063485 5.509561 6.830682 11.073322 2.769544 37 H 3.273767 6.411338 7.882650 10.187582 3.500153 38 H 3.758199 2.000502 4.091757 9.617118 1.934365 39 H 5.238226 3.568322 4.855042 11.447926 2.707788 40 H 7.574965 5.907528 5.355633 15.011381 4.726910 41 H 7.550654 5.241617 5.596691 13.919697 4.710246 42 H 6.354517 3.227528 2.150735 12.856457 3.920774 43 H 3.355150 7.339172 8.710680 7.736965 5.802743 44 H 7.158035 2.101002 2.148895 11.967069 4.924229 45 H 4.091405 8.409943 10.102333 5.634196 7.118844 46 H 2.460315 5.628554 7.797484 5.654458 4.721728 47 H 5.835831 9.771951 11.633005 3.488633 8.887509 48 H 4.849658 7.531607 9.719721 3.493040 7.131882 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525447 2.529344 0.000000 14 C 1.532049 3.908511 3.081907 0.000000 15 C 1.506993 2.891782 3.867122 2.493729 0.000000 16 C 3.173291 3.085547 1.393360 3.860580 4.490294 17 C 3.557339 3.645112 1.394742 3.617737 4.905874 18 C 3.671235 4.389553 5.883460 4.290827 2.217207 19 C 4.450869 4.387577 2.448597 4.881492 5.828533 20 C 4.735331 4.804615 2.437983 4.682918 6.160964 21 C 4.826772 2.529446 3.452189 6.031661 5.404315 22 C 3.915531 4.533665 6.174235 4.771492 2.436466 23 C 5.073153 5.078443 2.793471 5.202512 6.524788 24 C 4.936655 5.495351 7.011523 5.345911 3.583926 25 C 5.612040 3.472842 4.080545 6.529476 6.168730 26 C 6.158892 6.674342 8.317536 6.586538 4.723119 27 C 5.213677 5.677250 6.993867 5.423877 4.118818 28 C 7.350132 7.783963 9.412291 7.668344 5.971497 29 C 6.574615 6.944674 8.260514 6.690980 5.503748 30 C 7.530688 7.903317 9.389241 7.715735 6.299608 31 C 8.911127 9.225656 10.690033 9.029026 7.717008 32 H 1.093918 2.827717 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461441 4.175111 2.618517 34 H 2.742820 1.089183 2.866759 4.223808 3.053052 35 H 2.164460 4.178696 3.549726 1.090386 2.748402 36 H 2.171207 4.246975 2.712785 1.092624 3.446396 37 H 2.164373 4.705784 4.022893 1.092559 2.726891 38 H 3.222264 2.418974 2.721290 3.771369 3.750353 39 H 3.737010 3.885840 2.128282 3.605504 4.927410 40 H 5.167452 5.066111 3.424095 5.669131 6.472909 41 H 5.614107 5.714886 3.422369 5.378847 7.016216 42 H 4.981459 2.865657 3.744828 6.269334 5.554750 43 H 4.951057 5.404366 7.173274 5.815708 3.496371 44 H 6.468631 4.455867 4.879429 7.253585 7.021098 45 H 6.341197 6.895841 8.601053 6.865343 4.848987 46 H 4.563316 5.029656 6.129385 4.699299 3.712502 47 H 8.288471 8.711200 10.405294 8.628019 6.867634 48 H 7.039489 7.344231 8.494966 7.041062 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623114 6.790901 0.000000 19 C 1.383654 2.782481 7.984806 0.000000 20 C 2.755001 1.390384 8.129182 2.423695 0.000000 21 C 3.490676 4.159645 6.817239 4.214700 4.792394 22 C 6.646181 7.273229 1.367401 8.000526 8.541747 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890294 7.761989 1.475671 9.244418 9.134914 25 C 4.665168 4.191001 7.298601 5.279321 4.852673 26 C 9.114753 9.126649 2.510810 10.480583 10.494038 27 C 8.058049 7.516599 2.481970 9.365541 8.895329 28 C 10.301130 10.112690 3.780917 11.659926 11.493280 29 C 9.374999 8.680467 3.761655 10.664461 10.047842 30 C 10.420057 9.915782 4.270280 11.745849 11.293782 31 C 11.766795 11.134318 5.706053 13.077655 12.501998 32 H 2.754569 3.834596 4.311215 3.979141 4.803555 33 H 4.136555 4.474152 3.595243 5.461193 5.726732 34 H 2.925508 4.168571 4.665060 4.208040 5.167793 35 H 4.584841 3.832138 4.099932 5.608343 4.993916 36 H 3.407919 2.989406 5.353589 4.192807 3.844869 37 H 4.580509 4.618186 4.323648 5.546465 5.574659 38 H 4.000046 2.889833 4.899369 5.051130 4.203161 39 H 3.348824 1.083062 6.578922 3.865485 2.147319 40 H 2.151812 3.864815 8.640082 1.082384 3.408773 41 H 3.838000 2.163553 8.897060 3.398392 1.083083 42 H 3.387765 4.640419 7.064567 4.038753 5.153914 43 H 7.562245 8.310133 2.211255 8.906105 9.565532 44 H 5.550393 4.731393 8.028808 6.047026 5.284476 45 H 9.255551 9.529863 2.741095 10.621656 10.869809 46 H 7.277486 6.543046 2.667871 8.542958 7.913559 47 H 11.242550 11.149002 4.656681 12.608944 12.527317 48 H 9.698976 8.749941 4.629153 10.934678 10.085213 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 4.793877 8.835350 0.000000 24 C 7.815576 2.539695 9.776178 0.000000 25 C 2.088441 7.703363 5.338650 7.996150 0.000000 26 C 8.937185 3.036214 11.083961 1.399895 9.193829 27 C 7.882931 3.763271 9.709799 1.399801 7.701699 28 C 9.963343 4.416397 12.180095 2.421224 10.007320 29 C 9.026286 4.946947 10.938717 2.420743 8.651000 30 C 10.005152 5.212046 12.116570 2.794831 9.762647 31 C 11.234843 6.624042 13.387492 4.230629 10.839844 32 H 4.831022 4.224207 4.836031 5.693068 5.969553 33 H 3.243690 3.828601 6.113508 4.583753 3.882213 34 H 2.647355 4.487351 5.156680 5.919544 4.135011 35 H 6.336109 4.873694 5.751215 4.903348 6.507550 36 H 6.022384 5.793515 4.350055 6.404952 6.493085 37 H 6.910322 4.663006 5.961792 5.391738 7.550951 38 H 3.710514 5.645989 5.099924 5.567299 3.194708 39 H 4.616753 7.252110 3.371122 7.379526 4.215874 40 H 4.696480 8.505560 2.160668 9.964116 6.001015 41 H 5.604563 9.412631 2.142998 9.806277 5.337874 42 H 1.080399 6.909029 4.871794 8.183169 3.147900 43 H 7.603222 1.079780 9.804566 2.944165 8.505576 44 H 3.132249 8.544239 5.901811 8.590564 1.080245 45 H 9.154359 2.749589 11.339723 2.161278 9.635767 46 H 7.196579 4.020898 8.792438 2.144873 6.898435 47 H 10.862925 5.081891 13.177291 3.404603 10.968244 48 H 9.295006 5.885241 11.078810 3.404178 8.681458 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455613 1.435799 32 H 6.807293 6.140266 8.074896 7.518574 8.387754 33 H 5.724601 4.787535 6.794112 6.022839 6.923460 34 H 6.984875 6.322526 8.189372 7.630402 8.475233 35 H 6.201042 4.735797 7.148479 5.915637 7.027938 36 H 7.666681 6.401571 8.731040 7.638398 8.720930 37 H 6.497510 5.640440 7.608518 6.886901 7.780694 38 H 6.924842 5.149712 7.761009 6.221515 7.457430 39 H 8.772269 6.956578 9.650648 8.027889 9.321811 40 H 11.142464 10.192746 12.370544 11.518865 12.545004 41 H 11.187967 9.439853 12.114728 10.513985 11.810245 42 H 9.237020 8.417100 10.346224 9.618925 10.521151 43 H 2.934378 4.300238 4.263924 5.301910 5.288479 44 H 9.791153 8.146130 10.496936 8.975712 10.125577 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236457 3.322790 0.000000 34 H 9.838805 2.599341 1.779409 0.000000 35 H 8.276759 3.058763 4.259742 4.719459 0.000000 36 H 10.007150 2.497067 4.737585 4.538231 1.776550 37 H 9.099151 2.478860 4.892907 4.857133 1.774753 38 H 8.622288 4.034566 2.556320 3.475376 3.465772 39 H 10.471531 4.284508 4.507684 4.623022 3.500513 40 H 13.903460 4.514612 6.141105 4.682141 6.489083 41 H 12.955057 5.776749 6.575495 6.169380 5.545242 42 H 11.799620 4.751277 3.639659 2.544304 6.733426 43 H 6.629439 5.160917 4.660318 5.261542 5.932037 44 H 11.106972 6.907170 4.771390 5.186528 7.116404 45 H 4.584848 6.835907 5.985306 7.040377 6.638579 46 H 4.601286 5.572681 4.242001 5.787987 3.924616 47 H 2.673354 8.952490 7.710997 9.048814 8.151701 48 H 2.675252 8.048004 6.473158 8.134773 6.157055 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807089 0.000000 39 H 3.112110 4.660624 2.414708 0.000000 40 H 5.009867 6.209460 6.026408 4.947787 0.000000 41 H 4.499187 6.267714 4.753834 2.497872 4.296041 42 H 6.248795 7.041062 4.525609 5.267634 4.288042 43 H 6.833539 5.631227 6.633603 8.310227 9.343387 44 H 7.179951 8.307815 3.719967 4.594474 6.798945 45 H 7.953355 6.666493 7.480570 9.285820 11.195901 46 H 5.599765 5.074389 4.191374 5.927638 9.422310 47 H 9.703171 8.499204 8.807809 10.712404 13.282515 48 H 7.902949 7.329361 6.275574 7.992191 11.846302 41 42 43 44 45 41 H 0.000000 42 H 6.055993 0.000000 43 H 10.455576 7.578059 0.000000 44 H 5.572084 4.163240 9.349232 0.000000 45 H 11.632919 9.331860 2.300116 10.314512 0.000000 46 H 8.414605 7.799158 4.763046 7.314018 4.292613 47 H 13.168786 11.199557 4.723378 11.467420 2.457635 48 H 10.448739 9.981514 6.318034 8.882996 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629141 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7496378400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7074636900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1433 724. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000008 -0.000001474 -0.000001086 2 9 0.000000196 -0.000001207 -0.000000578 3 9 -0.000000227 0.000000975 -0.000000281 4 8 0.000000151 0.000001378 0.000000332 5 7 -0.000000118 -0.000000830 0.000000881 6 7 0.000000032 -0.000000026 -0.000000651 7 7 0.000000156 -0.000000007 0.000001877 8 7 -0.000000347 -0.000000533 0.000002369 9 7 -0.000000199 0.000001291 0.000000496 10 6 -0.000000403 0.000000264 0.000000292 11 6 -0.000000047 -0.000000005 -0.000000927 12 6 0.000000036 -0.000000795 0.000000369 13 6 -0.000000138 0.000000378 0.000000011 14 6 0.000000029 0.000000566 -0.000001607 15 6 0.000000284 -0.000001042 -0.000000987 16 6 0.000000195 -0.000000291 -0.000000199 17 6 -0.000000001 0.000001083 0.000000019 18 6 -0.000000040 -0.000000686 -0.000000764 19 6 -0.000000066 -0.000000212 -0.000000468 20 6 -0.000000188 0.000001441 -0.000000034 21 6 0.000000458 -0.000000702 0.000002238 22 6 0.000000176 -0.000001913 -0.000000918 23 6 0.000000176 0.000000632 -0.000000190 24 6 -0.000000030 -0.000000344 -0.000000616 25 6 0.000000185 0.000000122 0.000002880 26 6 0.000000079 -0.000000859 -0.000000673 27 6 -0.000000045 0.000000444 -0.000000023 28 6 -0.000000029 -0.000000417 -0.000000470 29 6 0.000000015 0.000000844 0.000000193 30 6 -0.000000051 0.000000483 0.000000040 31 6 0.000000108 0.000000607 0.000000056 32 1 -0.000000101 -0.000000780 -0.000001084 33 1 0.000000060 -0.000000767 0.000000753 34 1 0.000000084 -0.000001358 0.000000415 35 1 -0.000000030 0.000001083 -0.000001372 36 1 0.000000002 0.000000856 -0.000001619 37 1 0.000000013 0.000000380 -0.000002268 38 1 -0.000000061 0.000000776 0.000000954 39 1 -0.000000180 0.000001709 0.000000221 40 1 0.000000062 -0.000000680 -0.000000489 41 1 -0.000000125 0.000002098 0.000000099 42 1 -0.000000027 -0.000001476 0.000001631 43 1 0.000000097 -0.000002069 -0.000000928 44 1 -0.000000116 0.000000759 0.000003086 45 1 0.000000095 -0.000001437 -0.000000890 46 1 -0.000000069 0.000000872 -0.000000009 47 1 0.000000052 -0.000000744 -0.000000488 48 1 -0.000000105 0.000001614 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001368 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= 2.64D-11 DEPred=-5.26D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11849 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.47319925D-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= 3.14411410D-03 Quartic linear search produced a step of -0.66993. Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90898 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 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-0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 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-0.00000 0.01153 D10 -1.03267 0.00000 0.00000 -0.00000 -0.00000 -1.03267 D11 1.05083 -0.00000 0.00000 -0.00000 -0.00000 1.05083 D12 3.11658 0.00000 0.00000 -0.00000 0.00000 3.11658 D13 1.96418 0.00000 -0.00000 -0.00000 -0.00000 1.96418 D14 -2.23550 -0.00000 -0.00000 -0.00000 -0.00000 -2.23550 D15 -0.16975 0.00000 0.00000 -0.00000 -0.00000 -0.16975 D16 -0.01784 0.00000 0.00000 0.00000 0.00000 -0.01784 D17 3.12836 -0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02675 0.00000 0.00000 -0.00000 0.00000 -3.02675 D19 0.11944 0.00000 0.00000 -0.00000 0.00000 0.11944 D20 -0.00581 -0.00000 0.00000 0.00000 0.00000 -0.00580 D21 3.14058 -0.00000 -0.00001 0.00000 -0.00001 3.14058 D22 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D23 -3.12671 0.00000 0.00001 -0.00000 0.00000 -3.12671 D24 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D25 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90487 -0.00000 0.00000 0.00000 0.00001 -0.90486 D31 1.26214 -0.00000 0.00000 0.00000 0.00001 1.26215 D32 -2.97465 -0.00000 0.00000 0.00000 0.00001 -2.97464 D33 -2.97530 0.00000 0.00001 0.00000 0.00001 -2.97529 D34 -0.80828 0.00000 0.00000 0.00000 0.00001 -0.80828 D35 1.23811 0.00000 0.00000 0.00000 0.00001 1.23812 D36 1.19093 0.00000 0.00001 0.00000 0.00001 1.19094 D37 -2.92524 0.00000 0.00001 0.00000 0.00001 -2.92523 D38 -0.87885 0.00000 0.00001 0.00000 0.00001 -0.87884 D39 1.23647 -0.00000 -0.00000 -0.00000 -0.00001 1.23647 D40 -0.84735 0.00000 -0.00000 -0.00000 -0.00001 -0.84736 D41 -2.95359 -0.00000 -0.00001 -0.00001 -0.00001 -2.95360 D42 -2.99250 -0.00000 -0.00000 -0.00000 -0.00001 -2.99251 D43 1.20686 0.00000 -0.00000 -0.00000 -0.00001 1.20685 D44 -0.89938 -0.00000 -0.00001 -0.00000 -0.00001 -0.89939 D45 -0.88365 0.00000 -0.00000 -0.00000 -0.00001 -0.88366 D46 -2.96748 0.00000 -0.00000 -0.00000 -0.00001 -2.96749 D47 1.20947 0.00000 -0.00000 -0.00000 -0.00001 1.20946 D48 -3.05923 0.00000 -0.00001 -0.00001 -0.00001 -3.05924 D49 0.07892 0.00000 -0.00001 -0.00001 -0.00002 0.07890 D50 1.16216 -0.00000 -0.00001 -0.00001 -0.00001 1.16215 D51 -1.98287 -0.00000 -0.00002 -0.00001 -0.00003 -1.98290 D52 -0.95618 -0.00000 -0.00001 -0.00001 -0.00002 -0.95619 D53 2.18197 -0.00000 -0.00002 -0.00001 -0.00003 2.18195 D54 1.11775 -0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02376 0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92870 -0.00000 0.00001 0.00000 0.00001 1.92871 D64 -1.21802 0.00000 0.00002 0.00000 0.00002 -1.21800 D65 -2.17721 -0.00000 0.00001 0.00000 0.00001 -2.17721 D66 0.95925 0.00000 0.00001 0.00000 0.00002 0.95927 D67 -0.10618 -0.00000 0.00001 0.00000 0.00001 -0.10618 D68 3.03028 0.00000 0.00001 0.00000 0.00002 3.03030 D69 -0.00150 -0.00000 -0.00001 0.00000 -0.00001 -0.00150 D70 3.13351 -0.00000 -0.00001 -0.00000 -0.00001 3.13350 D71 -3.13979 -0.00000 0.00000 0.00000 0.00001 -3.13978 D72 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13565 0.00000 0.00001 0.00000 0.00001 -3.13564 D74 0.01397 0.00000 0.00001 0.00000 0.00001 0.01398 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00272 D76 -3.13084 -0.00000 -0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D78 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 -0.00000 -0.00000 -0.00000 0.00309 D80 -3.13672 0.00000 0.00000 -0.00000 -0.00000 -3.13672 D81 0.00081 -0.00000 -0.00000 0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D86 -3.12285 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13063 -0.00000 -0.00001 0.00000 -0.00001 3.13062 D88 0.00370 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93288 -0.00000 -0.00001 -0.00000 -0.00001 -2.93289 D90 0.21054 -0.00000 -0.00000 -0.00000 -0.00001 0.21053 D91 0.22429 -0.00000 -0.00000 -0.00000 -0.00001 0.22428 D92 -2.91548 0.00000 0.00000 -0.00001 -0.00000 -2.91548 D93 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D94 0.00080 0.00000 0.00000 -0.00000 0.00000 0.00080 D95 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12978 0.00000 0.00001 -0.00000 0.00000 -3.12977 D102 0.02608 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13161 -0.00000 -0.00001 0.00000 -0.00000 3.13161 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D108 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D110 -3.13971 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.274843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717594 2.594867 2 9 0 -3.548882 -0.960060 1.777148 3 9 0 -6.994217 -0.946791 -1.385125 4 8 0 -0.814734 0.224328 -1.276507 5 7 0 -2.100900 2.015154 0.698647 6 7 0 1.550643 -1.061456 0.252434 7 7 0 -1.835315 2.723432 -0.423126 8 7 0 -3.641112 3.568943 0.632043 9 7 0 8.615213 1.016000 -1.665444 10 6 0 -1.510280 -0.227865 -0.142809 11 6 0 -0.881166 -1.590428 0.278639 12 6 0 -1.349933 0.812081 0.993761 13 6 0 -2.997595 -0.431981 -0.467431 14 6 0 -0.814171 -2.562918 -0.903286 15 6 0 0.483997 -1.421563 0.894142 16 6 0 -3.942757 -0.784155 0.493866 17 6 0 -3.470356 -0.264282 -1.768845 18 6 0 2.651110 -0.991318 1.079928 19 6 0 -5.287146 -0.962673 0.219553 20 6 0 -4.810684 -0.434008 -2.097298 21 6 0 -3.184569 2.525718 1.303048 22 6 0 2.406356 -1.310039 2.386947 23 6 0 -5.698077 -0.780125 -1.091663 24 6 0 3.944754 -0.575506 0.504437 25 6 0 -2.785566 3.642721 -0.415871 26 6 0 5.143237 -0.716544 1.213983 27 6 0 3.977275 -0.024058 -0.781755 28 6 0 6.345939 -0.307045 0.661185 29 6 0 5.175261 0.386852 -1.344810 30 6 0 6.365641 0.248587 -0.623064 31 6 0 7.609871 0.672950 -1.200409 32 1 0 -1.538169 -2.008873 1.046693 33 1 0 -0.293305 1.071689 1.084134 34 1 0 -1.708882 0.423956 1.946040 35 1 0 -0.148188 -2.172054 -1.673114 36 1 0 -1.807147 -2.710103 -1.334751 37 1 0 -0.434975 -3.531405 -0.568730 38 1 0 -0.996054 1.174845 -1.371526 39 1 0 -2.754135 -0.000352 -2.537215 40 1 0 -5.985242 -1.232254 1.001565 41 1 0 -5.166323 -0.301478 -3.111707 42 1 0 -3.592562 2.113105 2.214396 43 1 0 3.089863 -1.315488 3.222837 44 1 0 -2.856068 4.391356 -1.191439 45 1 0 5.145772 -1.161731 2.202971 46 1 0 3.049074 0.078175 -1.331574 47 1 0 7.270713 -0.420693 1.215319 48 1 0 5.193841 0.815763 -2.340310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605631 4.266514 6.290415 0.000000 5 N 5.066115 3.480189 6.087675 2.960154 0.000000 6 N 2.560480 5.323550 8.701113 3.096112 4.795664 7 N 5.960106 4.620133 6.403924 2.831142 1.352985 8 N 7.148120 4.672433 5.975294 4.776759 2.188824 9 N 9.352005 12.795368 15.734848 9.471110 11.019179 10 C 3.850978 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124036 6.368028 2.390864 3.829410 12 C 3.657735 2.930794 6.372650 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855218 14 C 3.924682 4.151208 6.406013 2.812122 5.018028 15 C 1.746906 4.154130 7.832251 3.017843 4.304757 16 C 5.227047 1.353844 3.587265 3.733066 3.357157 17 C 6.243283 3.614463 3.609800 2.744715 3.627638 18 C 2.535912 6.239149 9.955441 4.363789 5.636119 19 C 6.532829 2.334024 2.342933 4.863088 4.387385 20 C 7.389346 4.108552 2.353285 4.132156 4.599851 21 C 5.930221 3.536685 5.813606 4.191255 1.341758 22 C 1.716892 5.996599 10.135643 5.113766 5.850010 23 C 7.487792 3.589080 1.339357 4.989001 4.894740 24 C 3.983820 7.610667 11.107178 5.144339 6.580210 25 C 7.092863 5.155344 6.302049 4.038600 2.088036 26 C 4.711249 8.713746 12.414756 6.525734 7.759205 27 C 4.967389 8.004193 11.026746 4.823881 6.579831 28 C 6.084897 9.978941 13.511344 7.437220 8.760313 29 C 6.286412 9.363303 12.242402 5.992589 7.731080 30 C 6.763060 10.272274 13.434861 7.210088 8.749285 31 C 8.194840 11.664061 14.694798 8.436885 9.985339 32 H 2.779297 2.382548 6.067143 3.302696 4.078062 33 H 3.339781 3.899622 7.421167 2.561745 2.075120 34 H 3.325798 2.308598 6.396122 3.350248 2.059509 35 H 4.385399 4.993791 6.960770 2.518774 5.193365 36 H 4.793109 3.972430 5.478823 3.098251 5.152577 37 H 3.834852 4.670265 7.097210 3.840663 5.928395 38 H 5.210815 4.581364 6.362350 0.972311 2.492473 39 H 6.448023 4.490700 4.494592 2.324036 3.867789 40 H 6.939633 2.571278 2.606877 5.834843 5.072034 41 H 8.342156 5.191410 2.595902 4.751921 5.411321 42 H 5.804336 3.104422 5.821578 4.844606 2.128883 43 H 2.454333 6.803622 11.093148 6.153130 6.663987 44 H 8.041783 6.158746 6.757042 4.640948 3.128744 45 H 4.446546 8.707411 12.660963 7.039572 8.054181 46 H 4.890843 7.367163 10.095599 3.866963 5.864803 47 H 6.788565 10.847590 14.509560 8.485264 9.696774 48 H 7.106886 9.825589 12.351831 6.130616 7.992937 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609352 10.661718 12.728452 0.000000 10 C 3.196927 2.982345 4.422283 10.314613 0.000000 11 C 2.488813 4.473507 5.861852 10.037636 1.558840 12 C 3.531720 2.428256 3.602863 10.315866 1.548867 13 C 4.647677 3.362958 4.198850 11.763893 1.535951 14 C 3.030251 5.405441 6.924489 10.114486 2.552522 15 C 1.295839 4.929035 6.479997 8.866221 2.545059 16 C 5.505690 4.193489 4.365724 12.868791 2.575219 17 C 5.470967 3.662069 4.526261 12.153633 2.547002 18 C 1.378657 6.015526 7.783870 6.865634 4.403989 19 C 6.838581 5.090731 4.838917 14.168413 3.864707 20 C 6.810390 4.650279 4.984056 13.510875 3.841248 21 C 6.032730 2.199831 1.321740 12.260753 3.532133 22 C 2.313047 6.492856 7.965929 7.770601 4.786523 23 C 7.377648 5.257640 5.110445 14.436952 4.329314 24 C 2.455896 6.719567 8.645121 5.390219 5.504288 25 C 6.432621 1.322165 1.354816 11.766005 4.084404 26 C 3.735006 7.950708 9.791264 4.831918 6.808009 27 C 2.834482 6.439217 8.540978 4.834573 5.528386 28 C 4.871456 8.791612 10.712857 3.509025 7.897649 29 C 4.217421 7.446965 9.579253 3.511681 6.820494 30 C 5.066253 8.568578 10.617682 2.595391 7.904922 31 C 6.467856 9.696401 11.761347 1.159592 9.225354 32 H 3.327041 4.964209 5.975477 10.936028 2.141887 33 H 2.939758 2.716226 4.201008 9.323357 2.162235 34 H 3.962228 3.304016 3.918040 10.953551 2.197181 35 H 2.797711 5.326786 7.104457 9.325285 2.824358 36 H 4.063489 5.509551 6.830675 11.073337 2.769542 37 H 3.273780 6.411329 7.882646 10.187619 3.500153 38 H 3.758184 2.000486 4.091739 9.617072 1.934366 39 H 5.238243 3.568278 4.854977 11.447927 2.707789 40 H 7.574954 5.907545 5.355649 15.011358 4.726909 41 H 7.550671 5.241579 5.596614 13.919704 4.710246 42 H 6.354501 3.227528 2.150735 12.856383 3.920771 43 H 3.355149 7.339163 8.710678 7.736965 5.802742 44 H 7.158004 2.101002 2.148894 11.966954 4.924223 45 H 4.091407 8.409903 10.102298 5.634197 7.118836 46 H 2.460312 5.628492 7.797425 5.654458 4.721709 47 H 5.835832 9.771887 11.632942 3.488634 8.887494 48 H 4.849656 7.531523 9.719634 3.493040 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891780 3.867122 2.493728 0.000000 16 C 3.173285 3.085547 1.393359 3.860580 4.490285 17 C 3.557353 3.645098 1.394742 3.617767 4.905885 18 C 3.671235 4.389535 5.883455 4.290832 2.217207 19 C 4.450868 4.387572 2.448597 4.881501 5.828528 20 C 4.735346 4.804600 2.437983 4.682952 6.160976 21 C 4.826773 2.529446 3.452179 6.031660 5.404314 22 C 3.915530 4.533660 6.174232 4.771492 2.436466 23 C 5.073161 5.078432 2.793470 5.202536 6.524792 24 C 4.936654 5.495321 7.011515 5.345920 3.583926 25 C 5.612035 3.472841 4.080540 6.529466 6.168723 26 C 6.158893 6.674313 8.317528 6.586549 4.723120 27 C 5.213674 5.677212 6.993855 5.423885 4.118816 28 C 7.350133 7.783926 9.412279 7.668357 5.971497 29 C 6.574612 6.944630 8.260499 6.690992 5.503747 30 C 7.530688 7.903274 9.389227 7.715749 6.299608 31 C 8.911126 9.225608 10.690017 9.029042 7.717008 32 H 1.093918 2.827722 2.628514 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175106 2.618511 34 H 2.742824 1.089183 2.866749 4.223812 3.053055 35 H 2.164460 4.178693 3.549738 1.090386 2.748400 36 H 2.171207 4.246975 2.712794 1.092624 3.446395 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418969 2.721294 3.771366 3.750351 39 H 3.737030 3.885824 2.128282 3.605541 4.927429 40 H 5.167447 5.066108 3.424094 5.669136 6.472899 41 H 5.614126 5.714867 3.422368 5.378890 7.016233 42 H 4.981464 2.865658 3.744815 6.269337 5.554753 43 H 4.951057 5.404361 7.173270 5.815708 3.496371 44 H 6.468625 4.455867 4.879425 7.253572 7.021090 45 H 6.341200 6.895819 8.601047 6.865354 4.848989 46 H 4.563311 5.029619 6.129372 4.699304 3.712498 47 H 8.288473 8.711163 10.405283 8.628034 6.867635 48 H 7.039485 7.344183 8.494949 7.041074 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790908 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490686 4.159604 6.817219 4.214696 4.792346 22 C 6.646168 7.273236 1.367401 8.000514 8.541753 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761993 1.475671 9.244406 9.134919 25 C 4.665185 4.190961 7.298574 5.279330 4.852630 26 C 9.114736 9.126652 2.510810 10.480570 10.494043 27 C 8.058031 7.516599 2.481969 9.365527 8.895332 28 C 10.301111 10.112691 3.780917 11.659912 11.493284 29 C 9.374979 8.680465 3.761655 10.664445 10.047842 30 C 10.420036 9.915780 4.270280 11.745833 11.293784 31 C 11.766773 11.134314 5.706053 13.077637 12.501998 32 H 2.754559 3.834606 4.311216 3.979136 4.803565 33 H 4.136553 4.474144 3.595218 5.461188 5.726722 34 H 2.925499 4.168553 4.665048 4.208025 5.167771 35 H 4.584846 3.832174 4.099933 5.608357 4.993957 36 H 3.407924 2.989438 5.353592 4.192823 3.844909 37 H 4.580505 4.618215 4.323660 5.546470 5.574695 38 H 4.000054 2.889831 4.899356 5.051137 4.203161 39 H 3.348824 1.083062 6.578937 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387768 4.640378 7.064552 4.038740 5.153863 43 H 7.562231 8.310138 2.211255 8.906092 9.565536 44 H 5.550411 4.731354 8.028779 6.047038 5.284434 45 H 9.255537 9.529869 2.741096 10.621645 10.869817 46 H 7.277468 6.543046 2.667871 8.542945 7.913561 47 H 11.242531 11.149003 4.656681 12.608930 12.527321 48 H 9.698954 8.749936 4.629152 10.934661 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 4.793846 8.835348 0.000000 24 C 7.815537 2.539695 9.776175 0.000000 25 C 2.088440 7.703355 5.338631 7.996100 0.000000 26 C 8.937144 3.036214 11.083958 1.399895 9.193777 27 C 7.882878 3.763271 9.709795 1.399801 7.701633 28 C 9.963288 4.416397 12.180090 2.421224 10.007251 29 C 9.026220 4.946947 10.938711 2.420743 8.650917 30 C 10.005086 5.212046 12.116565 2.794831 9.762565 31 C 11.234767 6.624042 13.387485 4.230629 10.839749 32 H 4.831031 4.224207 4.836034 5.693069 5.969557 33 H 3.243691 3.828593 6.113499 4.583716 3.882214 34 H 2.647356 4.487351 5.156659 5.919522 4.135012 35 H 6.336104 4.873691 5.751245 4.903353 6.507536 36 H 6.022383 5.793516 4.350086 6.404958 6.493075 37 H 6.910323 4.663009 5.961816 5.391758 7.550942 38 H 3.710499 5.645986 5.099927 5.567275 3.194690 39 H 4.616701 7.252125 3.371122 7.379537 4.215813 40 H 4.696489 8.505542 2.160668 9.964099 6.001036 41 H 5.604502 9.412643 2.142998 9.806289 5.337812 42 H 1.080399 6.909031 4.871754 8.183137 3.147900 43 H 7.603220 1.079780 9.804561 2.944166 8.505569 44 H 3.132249 8.544229 5.901795 8.590512 1.080246 45 H 9.154328 2.749590 11.339723 2.161278 9.635726 46 H 7.196527 4.020898 8.792433 2.144873 6.898371 47 H 10.862871 5.081891 13.177287 3.404603 10.968175 48 H 9.294932 5.885241 11.078802 3.404178 8.681365 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807296 6.140263 8.074899 7.518572 8.387755 33 H 5.724564 4.787490 6.794067 6.022789 6.923409 34 H 6.984853 6.322496 8.189343 7.630366 8.475197 35 H 6.201049 4.735805 7.148489 5.915648 7.027950 36 H 7.666691 6.401576 8.731051 7.638406 8.720941 37 H 6.497534 5.640462 7.608547 6.886929 7.780725 38 H 6.924817 5.149679 7.760977 6.221476 7.457392 39 H 8.772280 6.956585 9.650656 8.027893 9.321817 40 H 11.142446 10.192728 12.370525 11.518845 12.544984 41 H 11.187980 9.439863 12.114739 10.513994 11.810254 42 H 9.236987 8.417055 10.346178 9.618868 10.521094 43 H 2.934378 4.300239 4.263924 5.301910 5.288479 44 H 9.791097 8.146059 10.496862 8.975623 10.125487 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236402 3.322792 0.000000 34 H 9.838765 2.599351 1.779409 0.000000 35 H 8.276774 3.058763 4.259735 4.719461 0.000000 36 H 10.007164 2.497069 4.737581 4.538235 1.776550 37 H 9.099185 2.478858 4.892904 4.857138 1.774753 38 H 8.622246 4.034567 2.556318 3.475371 3.465770 39 H 10.471533 4.284522 4.507674 4.623005 3.500559 40 H 13.903438 4.514602 6.141101 4.682128 6.489093 41 H 12.955065 5.776763 6.575482 6.169356 5.545293 42 H 11.799553 4.751290 3.639661 2.544305 6.733426 43 H 6.629440 5.160917 4.660311 5.261542 5.932033 44 H 11.106867 6.907171 4.771391 5.186528 7.116387 45 H 4.584848 6.835912 5.985276 7.040362 6.638585 46 H 4.601286 5.572676 4.241958 5.787958 3.924622 47 H 2.673355 8.952494 7.710952 9.048785 8.151712 48 H 2.675252 8.048001 6.473105 8.134733 6.157067 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112146 4.660662 2.414699 0.000000 40 H 5.009879 6.209459 6.026416 4.947787 0.000000 41 H 4.499234 6.267760 4.753831 2.497872 4.296042 42 H 6.248798 7.041068 4.525596 5.267587 4.288041 43 H 6.833540 5.631230 6.633600 8.310241 9.343367 44 H 7.179937 8.307803 3.719949 4.594410 6.798969 45 H 7.953365 6.666515 7.480551 9.285834 11.195884 46 H 5.599766 5.074406 4.191341 5.927644 9.422294 47 H 9.703185 8.499235 8.807777 10.712413 13.282495 48 H 7.902955 7.329388 6.275530 7.992192 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055930 0.000000 43 H 10.455585 7.578061 0.000000 44 H 5.572019 4.163240 9.349224 0.000000 45 H 11.632933 9.331836 2.300115 10.314467 0.000000 46 H 8.414615 7.799113 4.763048 7.313950 4.292612 47 H 13.168797 11.199511 4.723378 11.467344 2.457635 48 H 10.448745 9.981449 6.318034 8.882893 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7517443149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7095701282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2804 2461. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000118 -0.000001762 -0.000001173 2 9 0.000000069 -0.000001226 -0.000000343 3 9 -0.000000002 0.000000883 -0.000000256 4 8 0.000000032 0.000000836 0.000000368 5 7 -0.000000098 -0.000000437 0.000001566 6 7 0.000000078 -0.000000392 -0.000000793 7 7 -0.000000011 0.000000212 0.000001782 8 7 0.000000122 -0.000000582 0.000002719 9 7 -0.000000032 0.000001169 0.000000390 10 6 0.000000040 -0.000000005 -0.000000090 11 6 0.000000023 -0.000000234 -0.000001003 12 6 0.000000050 -0.000000762 0.000000771 13 6 -0.000000051 0.000000527 -0.000000160 14 6 -0.000000062 0.000000593 -0.000001654 15 6 -0.000000136 -0.000000381 -0.000000777 16 6 -0.000000057 -0.000000250 -0.000000365 17 6 -0.000000051 0.000000935 -0.000000004 18 6 0.000000112 -0.000000735 -0.000000673 19 6 0.000000035 -0.000000165 -0.000000304 20 6 -0.000000043 0.000001339 -0.000000009 21 6 -0.000000029 -0.000000793 0.000001949 22 6 0.000000053 -0.000001542 -0.000000892 23 6 -0.000000132 0.000000736 -0.000000291 24 6 0.000000026 -0.000000351 -0.000000496 25 6 -0.000000071 0.000000292 0.000002567 26 6 0.000000077 -0.000000847 -0.000000618 27 6 0.000000023 0.000000534 -0.000000155 28 6 0.000000054 -0.000000430 -0.000000455 29 6 -0.000000013 0.000000897 0.000000156 30 6 -0.000000026 0.000000462 -0.000000068 31 6 -0.000000189 0.000000703 0.000000262 32 1 0.000000120 -0.000000723 -0.000001215 33 1 0.000000059 -0.000000696 0.000000788 34 1 0.000000134 -0.000001341 0.000000424 35 1 -0.000000079 0.000001103 -0.000001374 36 1 -0.000000037 0.000000860 -0.000001667 37 1 -0.000000010 0.000000362 -0.000002263 38 1 -0.000000075 0.000000898 0.000000862 39 1 -0.000000123 0.000001622 0.000000188 40 1 0.000000025 -0.000000672 -0.000000506 41 1 -0.000000127 0.000002022 0.000000076 42 1 0.000000147 -0.000001465 0.000001580 43 1 0.000000141 -0.000002135 -0.000000924 44 1 -0.000000058 0.000000754 0.000003072 45 1 0.000000094 -0.000001472 -0.000000918 46 1 -0.000000060 0.000000904 0.000000008 47 1 0.000000045 -0.000000814 -0.000000513 48 1 -0.000000104 0.000001570 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000061 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= -4.96D-11 DEPred=-4.27D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.03168473D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. 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 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90898 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11246 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13161 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.840194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717595 2.594858 2 9 0 -3.548882 -0.959990 1.777157 3 9 0 -6.994218 -0.946794 -1.385115 4 8 0 -0.814735 0.224327 -1.276524 5 7 0 -2.100897 2.015155 0.698645 6 7 0 1.550644 -1.061460 0.252427 7 7 0 -1.835357 2.723422 -0.423146 8 7 0 -3.641119 3.568935 0.632081 9 7 0 8.615221 1.016011 -1.665416 10 6 0 -1.510277 -0.227860 -0.142821 11 6 0 -0.881166 -1.590424 0.278628 12 6 0 -1.349916 0.812089 0.993745 13 6 0 -2.997593 -0.431974 -0.467436 14 6 0 -0.814172 -2.562916 -0.903297 15 6 0 0.483996 -1.421562 0.894134 16 6 0 -3.942757 -0.784116 0.493871 17 6 0 -3.470353 -0.264316 -1.768856 18 6 0 2.651110 -0.991324 1.079924 19 6 0 -5.287147 -0.962635 0.219563 20 6 0 -4.810682 -0.434045 -2.097304 21 6 0 -3.184546 2.525721 1.303081 22 6 0 2.406352 -1.310040 2.386943 23 6 0 -5.698078 -0.780124 -1.091658 24 6 0 3.944756 -0.575513 0.504437 25 6 0 -2.785612 3.642707 -0.415866 26 6 0 5.143238 -0.716571 1.213979 27 6 0 3.977279 -0.024042 -0.781746 28 6 0 6.345942 -0.307068 0.661188 29 6 0 5.175266 0.386873 -1.344794 30 6 0 6.365646 0.248588 -0.623051 31 6 0 7.609878 0.672956 -1.200387 32 1 0 -1.538172 -2.008866 1.046682 33 1 0 -0.293287 1.071703 1.084095 34 1 0 -1.708842 0.423964 1.946032 35 1 0 -0.148187 -2.172054 -1.673124 36 1 0 -1.807148 -2.710098 -1.334763 37 1 0 -0.434980 -3.531404 -0.568739 38 1 0 -0.996073 1.174840 -1.371556 39 1 0 -2.754131 -0.000414 -2.537234 40 1 0 -5.985245 -1.232188 1.001583 41 1 0 -5.166320 -0.301546 -3.111717 42 1 0 -3.592504 2.113115 2.214447 43 1 0 3.089856 -1.315486 3.222835 44 1 0 -2.856146 4.391332 -1.191440 45 1 0 5.145772 -1.161776 2.202959 46 1 0 3.049077 0.078207 -1.331561 47 1 0 7.270717 -0.420731 1.215319 48 1 0 5.193848 0.815802 -2.340285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742490 4.676589 0.000000 4 O 4.605636 4.266513 6.290416 0.000000 5 N 5.066109 3.480134 6.087675 2.960164 0.000000 6 N 2.560480 5.323558 8.701113 3.096120 4.795668 7 N 5.960121 4.620068 6.403883 2.831148 1.352985 8 N 7.148103 4.672352 5.975296 4.776780 2.188823 9 N 9.352003 12.795363 15.734859 9.471118 11.019178 10 C 3.850977 2.894519 5.668666 1.404825 2.467390 11 C 2.836694 3.124060 6.368022 2.390864 3.829408 12 C 3.657731 2.930776 6.372659 2.405411 1.448595 13 C 5.008642 2.370848 4.132818 2.418724 2.855214 14 C 3.924681 4.151246 6.406010 2.812121 5.018029 15 C 1.746906 4.154141 7.832245 3.017848 4.304755 16 C 5.227044 1.353844 3.587264 3.733066 3.357127 17 C 6.243271 3.614462 3.609800 2.744717 3.627666 18 C 2.535911 6.239152 9.955438 4.363798 5.636121 19 C 6.532822 2.334024 2.342933 4.863088 4.387361 20 C 7.389332 4.108553 2.353285 4.132158 4.599874 21 C 5.930196 3.536618 5.813635 4.191274 1.341758 22 C 1.716892 5.996597 10.135634 5.113772 5.850006 23 C 7.487781 3.589080 1.339356 4.989001 4.894740 24 C 3.983820 7.610667 11.107179 5.144349 6.580213 25 C 7.092867 5.155264 6.302010 4.038615 2.088036 26 C 4.711248 8.713747 12.414755 6.525744 7.759214 27 C 4.967388 8.004191 11.026752 4.823887 6.579825 28 C 6.084896 9.978940 13.511346 7.437231 8.760321 29 C 6.286411 9.363300 12.242412 5.992595 7.731074 30 C 6.763059 10.272270 13.434867 7.210097 8.749286 31 C 8.194838 11.664056 14.694806 8.436893 9.985338 32 H 2.779295 2.382581 6.067131 3.302695 4.078055 33 H 3.339799 3.899617 7.421173 2.561733 2.075121 34 H 3.325769 2.308591 6.396149 3.350246 2.059508 35 H 4.385398 4.993823 6.960772 2.518773 5.193369 36 H 4.793108 3.972476 5.478821 3.098246 5.152578 37 H 3.834851 4.670309 7.097203 3.840662 5.928394 38 H 5.210833 4.581345 6.362331 0.972311 2.492488 39 H 6.448009 4.490700 4.494592 2.324038 3.867835 40 H 6.939630 2.571278 2.606876 5.834842 5.071999 41 H 8.342140 5.191410 2.595903 4.751922 5.411356 42 H 5.804292 3.104368 5.821645 4.844626 2.128883 43 H 2.454333 6.803617 11.093137 6.153136 6.663980 44 H 8.041795 6.158660 6.756977 4.640962 3.128744 45 H 4.446545 8.707412 12.660958 7.039583 8.054195 46 H 4.890842 7.367160 10.095607 3.866966 5.864789 47 H 6.788564 10.847588 14.509561 8.485276 9.696785 48 H 7.106885 9.825584 12.351844 6.130620 7.992925 6 7 8 9 10 6 N 0.000000 7 N 5.123157 0.000000 8 N 6.967002 2.255920 0.000000 9 N 7.609353 10.661758 12.728464 0.000000 10 C 3.196928 2.982336 4.422286 10.314613 0.000000 11 C 2.488813 4.473504 5.861848 10.037638 1.558840 12 C 3.531712 2.428257 3.602863 10.315846 1.548868 13 C 4.647679 3.362927 4.198849 11.763897 1.535951 14 C 3.030251 5.405436 6.924494 10.114495 2.552523 15 C 1.295840 4.929049 6.479993 8.866222 2.545059 16 C 5.505695 4.193433 4.365678 12.868792 2.575220 17 C 5.470963 3.662065 4.526309 12.153644 2.547002 18 C 1.378657 6.015558 7.783873 6.865633 4.403989 19 C 6.838584 5.090672 4.838874 14.168417 3.864707 20 C 6.810386 4.650264 4.984101 13.510887 3.841248 21 C 6.032725 2.199831 1.321740 12.260739 3.532141 22 C 2.313047 6.492882 7.965918 7.770598 4.786522 23 C 7.377648 5.257600 5.110447 14.436961 4.329314 24 C 2.455896 6.719605 8.645129 5.390218 5.504289 25 C 6.432645 1.322165 1.354816 11.766049 4.084400 26 C 3.735005 7.950757 9.791277 4.831917 6.808011 27 C 2.834485 6.439246 8.540982 4.834573 5.528385 28 C 4.871455 8.791662 10.712873 3.509025 7.897651 29 C 4.217424 7.446995 9.579259 3.511681 6.820493 30 C 5.066254 8.568619 10.617694 2.595390 7.904922 31 C 6.467858 9.696442 11.761360 1.159592 9.225354 32 H 3.327041 4.964198 5.975462 10.936030 2.141886 33 H 2.939752 2.716235 4.201008 9.323328 2.162233 34 H 3.962200 3.304016 3.918037 10.953509 2.197182 35 H 2.797712 5.326788 7.104470 9.325296 2.824359 36 H 4.063490 5.509536 6.830680 11.073346 2.769543 37 H 3.273780 6.411326 7.882646 10.187631 3.500153 38 H 3.758208 2.000496 4.091763 9.617097 1.934364 39 H 5.238236 3.568305 4.855056 11.447941 2.707788 40 H 7.574960 5.907476 5.355581 15.011359 4.726910 41 H 7.550665 5.241579 5.596685 13.919720 4.710246 42 H 6.354481 3.227528 2.150735 12.856343 3.920784 43 H 3.355149 7.339188 8.710660 7.736960 5.802740 44 H 7.158037 2.101002 2.148895 11.967026 4.924216 45 H 4.091403 8.409956 10.102314 5.634196 7.118839 46 H 2.460317 5.628506 7.797423 5.654458 4.721705 47 H 5.835831 9.771942 11.632961 3.488632 8.887496 48 H 4.849660 7.531545 9.719638 3.493040 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525447 2.529344 0.000000 14 C 1.532049 3.908509 3.081918 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173295 3.085542 1.393360 3.860603 4.490288 17 C 3.557337 3.645115 1.394742 3.617742 4.905875 18 C 3.671235 4.389525 5.883455 4.290832 2.217207 19 C 4.450874 4.387572 2.448597 4.881518 5.828529 20 C 4.735331 4.804616 2.437983 4.682930 6.160966 21 C 4.826771 2.529445 3.452193 6.031667 5.404302 22 C 3.915530 4.533649 6.174229 4.771493 2.436466 23 C 5.073156 5.078441 2.793471 5.202534 6.524787 24 C 4.936655 5.495309 7.011516 5.345922 3.583926 25 C 5.612032 3.472841 4.080517 6.529466 6.168732 26 C 6.158892 6.674306 8.317529 6.586546 4.723119 27 C 5.213677 5.677190 6.993857 5.423897 4.118818 28 C 7.350133 7.783915 9.412282 7.668357 5.971497 29 C 6.574616 6.944608 8.260502 6.691005 5.503749 30 C 7.530689 7.903257 9.389230 7.715756 6.299608 31 C 8.911128 9.225588 10.690020 9.029050 7.717009 32 H 1.093918 2.827725 2.628508 2.152572 2.111246 33 H 2.842763 1.091800 3.461440 4.175105 2.618516 34 H 2.742817 1.089183 2.866765 4.223809 3.053030 35 H 2.164459 4.178690 3.549743 1.090386 2.748400 36 H 2.171208 4.246977 2.712797 1.092624 3.446396 37 H 2.164373 4.705782 4.022899 1.092559 2.726892 38 H 3.222266 2.418975 2.721280 3.771362 3.750368 39 H 3.737005 3.885845 2.128281 3.605496 4.927414 40 H 5.167458 5.066104 3.424095 5.669162 6.472904 41 H 5.614106 5.714887 3.422368 5.378857 7.016220 42 H 4.981462 2.865656 3.744849 6.269348 5.554730 43 H 4.951057 5.404349 7.173265 5.815710 3.496371 44 H 6.468621 4.455867 4.879392 7.253568 7.021104 45 H 6.341196 6.895817 8.601047 6.865344 4.848986 46 H 4.563316 5.029590 6.129374 4.699323 3.712502 47 H 8.288472 8.711156 10.405286 8.628031 6.867634 48 H 7.039491 7.344155 8.494953 7.041092 6.135958 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383653 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490663 4.159662 6.817205 4.214684 4.792405 22 C 6.646164 7.273229 1.367401 8.000509 8.541745 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890279 7.761994 1.475671 9.244407 9.134920 25 C 4.665123 4.190976 7.298600 5.279263 4.852633 26 C 9.114737 9.126653 2.510810 10.480570 10.494044 27 C 8.058032 7.516604 2.481970 9.365530 8.895339 28 C 10.301112 10.112695 3.780917 11.659913 11.493288 29 C 9.374980 8.680473 3.761655 10.664449 10.047853 30 C 10.420038 9.915787 4.270280 11.745836 11.293792 31 C 11.766773 11.134324 5.706052 13.077640 12.502009 32 H 2.754567 3.834584 4.311215 3.979138 4.803543 33 H 4.136552 4.474151 3.595215 5.461189 5.726730 34 H 2.925510 4.168578 4.665014 4.208042 5.167800 35 H 4.584866 3.832156 4.099934 5.608375 4.993943 36 H 3.407952 2.989405 5.353593 4.192846 3.844881 37 H 4.580527 4.618186 4.323660 5.546487 5.574667 38 H 4.000035 2.889824 4.899383 5.051116 4.203149 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864814 8.640068 1.082384 3.408772 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387774 4.640453 7.064517 4.038764 5.153948 43 H 7.562225 8.310131 2.211255 8.906083 9.565527 44 H 5.550339 4.731355 8.028820 6.046954 5.284417 45 H 9.255537 9.529867 2.741095 10.621643 10.869813 46 H 7.277469 6.543052 2.667871 8.542949 7.913570 47 H 11.242532 11.149007 4.656681 12.608930 12.527324 48 H 9.698956 8.749947 4.629152 10.934666 10.085226 21 22 23 24 25 21 C 0.000000 22 C 6.866292 0.000000 23 C 4.793874 8.835341 0.000000 24 C 7.815526 2.539695 9.776177 0.000000 25 C 2.088440 7.703371 5.338594 7.996136 0.000000 26 C 8.937136 3.036215 11.083959 1.399895 9.193822 27 C 7.882863 3.763269 9.709801 1.399801 7.701662 28 C 9.963279 4.416396 12.180093 2.421224 10.007300 29 C 9.026205 4.946945 10.938719 2.420742 8.650951 30 C 10.005074 5.212044 12.116571 2.794831 9.762607 31 C 11.234754 6.624040 13.387492 4.230628 10.839793 32 H 4.831021 4.224206 4.836023 5.693069 5.969542 33 H 3.243686 3.828598 6.113504 4.583704 3.882219 34 H 2.647353 4.487314 5.156685 5.919487 4.135010 35 H 6.336115 4.873692 5.751248 4.903356 6.507546 36 H 6.022396 5.793517 4.350085 6.404960 6.493066 37 H 6.910324 4.663011 5.961811 5.391761 7.550941 38 H 3.710522 5.646010 5.099910 5.567304 3.194708 39 H 4.616778 7.252118 3.371122 7.379538 4.215866 40 H 4.696456 8.505538 2.160668 9.964101 6.000951 41 H 5.604579 9.412633 2.142998 9.806290 5.337838 42 H 1.080399 6.908981 4.871818 8.183102 3.147900 43 H 7.603187 1.079780 9.804552 2.944165 8.505583 44 H 3.132249 8.544258 5.901736 8.590566 1.080246 45 H 9.154322 2.749592 11.339719 2.161278 9.635774 46 H 7.196508 4.020895 8.792441 2.144873 6.898388 47 H 10.862864 5.081891 13.177289 3.404603 10.968228 48 H 9.294914 5.885238 11.078813 3.404178 8.681392 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807294 6.140266 8.074898 7.518575 8.387756 33 H 5.724562 4.787458 6.794058 6.022755 6.923385 34 H 6.984821 6.322456 8.189308 7.630325 8.475158 35 H 6.201046 4.735819 7.148489 5.915662 7.027957 36 H 7.666688 6.401587 8.731051 7.638418 8.720947 37 H 6.497529 5.640477 7.608545 6.886945 7.780733 38 H 6.924852 5.149701 7.761010 6.221498 7.457420 39 H 8.772281 6.956592 9.650661 8.027904 9.321826 40 H 11.142447 10.192731 12.370525 11.518848 12.544985 41 H 11.187979 9.439871 12.114744 10.514007 11.810264 42 H 9.236951 8.417020 10.346140 9.618831 10.521056 43 H 2.934379 4.300234 4.263923 5.301905 5.288475 44 H 9.791163 8.146107 10.496934 8.975678 10.125554 45 H 1.084572 3.401218 2.132603 3.871142 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236375 3.322807 0.000000 34 H 9.838724 2.599349 1.779409 0.000000 35 H 8.276783 3.058763 4.259727 4.719453 0.000000 36 H 10.007172 2.497069 4.737581 4.538241 1.776550 37 H 9.099195 2.478858 4.892906 4.857132 1.774753 38 H 8.622272 4.034566 2.556319 3.475377 3.465768 39 H 10.471545 4.284494 4.507684 4.623030 3.500521 40 H 13.903439 4.514612 6.141100 4.682142 6.489118 41 H 12.955079 5.776736 6.575492 6.169388 5.545269 42 H 11.799514 4.751282 3.639652 2.544301 6.733439 43 H 6.629434 5.160916 4.660315 5.261502 5.932035 44 H 11.106937 6.907154 4.771398 5.186526 7.116396 45 H 4.584848 6.835908 5.985286 7.040334 6.638575 46 H 4.601286 5.572680 4.241914 5.787915 3.924645 47 H 2.673354 8.952493 7.710949 9.048752 8.151709 48 H 2.675252 8.048005 6.473061 8.134690 6.157088 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968872 4.807085 0.000000 39 H 3.112089 4.660614 2.414704 0.000000 40 H 5.009913 6.209489 6.026393 4.947787 0.000000 41 H 4.499191 6.267718 4.753823 2.497873 4.296041 42 H 6.248822 7.041071 4.525620 5.267671 4.288042 43 H 6.833542 5.631233 6.633624 8.310234 9.343359 44 H 7.179920 8.307800 3.719964 4.594454 6.798867 45 H 7.953356 6.666500 7.480587 9.285831 11.195883 46 H 5.599784 5.074430 4.191354 5.927651 9.422297 47 H 9.703182 8.499229 8.807813 10.712417 13.282495 48 H 7.902974 7.329412 6.275545 7.992207 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.056031 0.000000 43 H 10.455575 7.578000 0.000000 44 H 5.572026 4.163240 9.349253 0.000000 45 H 11.632928 9.331801 2.300122 10.314536 0.000000 46 H 8.414625 7.799079 4.763042 7.313983 4.292612 47 H 13.168801 11.199473 4.723378 11.467423 2.457635 48 H 10.448763 9.981413 6.318028 8.882942 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522421966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100679677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000002 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1296 818. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000116 -0.000001489 -0.000000844 2 9 0.000000186 -0.000001208 -0.000000475 3 9 -0.000000214 0.000000925 -0.000000348 4 8 -0.000000172 0.000000933 0.000000122 5 7 0.000000182 -0.000000592 0.000001476 6 7 -0.000000203 -0.000000201 -0.000000728 7 7 -0.000000072 0.000000268 0.000002224 8 7 -0.000000047 -0.000000014 0.000002485 9 7 -0.000000115 0.000001151 0.000000422 10 6 -0.000000046 0.000000264 0.000000178 11 6 0.000000135 -0.000000427 -0.000000912 12 6 -0.000000067 -0.000000722 0.000000508 13 6 -0.000000009 0.000000177 0.000000199 14 6 -0.000000035 0.000000657 -0.000001508 15 6 0.000000275 -0.000000724 -0.000001295 16 6 0.000000241 -0.000000339 -0.000000442 17 6 -0.000000161 0.000001253 -0.000000095 18 6 0.000000059 -0.000000417 -0.000000562 19 6 -0.000000228 -0.000000198 -0.000000542 20 6 -0.000000036 0.000001419 -0.000000100 21 6 0.000000072 -0.000001068 0.000001618 22 6 0.000000140 -0.000001914 -0.000001006 23 6 0.000000186 0.000000596 0.000000101 24 6 -0.000000066 -0.000000280 -0.000000458 25 6 -0.000000059 0.000000095 0.000002557 26 6 0.000000002 -0.000000891 -0.000000618 27 6 -0.000000085 0.000000477 -0.000000006 28 6 0.000000081 -0.000000380 -0.000000430 29 6 -0.000000062 0.000000933 0.000000023 30 6 -0.000000013 0.000000405 0.000000133 31 6 0.000000091 0.000000770 0.000000075 32 1 -0.000000081 -0.000000746 -0.000001133 33 1 0.000000033 -0.000000783 0.000000779 34 1 0.000000102 -0.000001311 0.000000429 35 1 -0.000000054 0.000001069 -0.000001392 36 1 -0.000000055 0.000000857 -0.000001654 37 1 0.000000004 0.000000353 -0.000002277 38 1 -0.000000055 0.000000845 0.000000908 39 1 -0.000000030 0.000001776 0.000000187 40 1 0.000000111 -0.000000716 -0.000000490 41 1 -0.000000121 0.000002070 0.000000076 42 1 0.000000038 -0.000001567 0.000001659 43 1 0.000000131 -0.000002226 -0.000000946 44 1 -0.000000063 0.000000798 0.000003173 45 1 0.000000100 -0.000001457 -0.000000919 46 1 -0.000000058 0.000000841 -0.000000039 47 1 0.000000024 -0.000000791 -0.000000492 48 1 -0.000000102 0.000001530 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003173 RMS 0.000000870 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 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= 5.23D-11 DEPred=-3.84D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.41368203D-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= 3.14411412D-03 Quartic linear search produced a step of -0.80957. 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 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 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1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90898 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 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0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.00999 0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 -0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.977845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717598 2.594864 2 9 0 -3.548882 -0.960045 1.777151 3 9 0 -6.994220 -0.946785 -1.385120 4 8 0 -0.814735 0.224323 -1.276511 5 7 0 -2.100894 2.015153 0.698645 6 7 0 1.550642 -1.061461 0.252431 7 7 0 -1.835315 2.723429 -0.423131 8 7 0 -3.641106 3.568942 0.632045 9 7 0 8.615210 1.016020 -1.665433 10 6 0 -1.510280 -0.227867 -0.142811 11 6 0 -0.881167 -1.590431 0.278637 12 6 0 -1.349928 0.812080 0.993757 13 6 0 -2.997595 -0.431980 -0.467431 14 6 0 -0.814174 -2.562921 -0.903288 15 6 0 0.483996 -1.421566 0.894140 16 6 0 -3.942758 -0.784147 0.493868 17 6 0 -3.470357 -0.264289 -1.768846 18 6 0 2.651109 -0.991323 1.079926 19 6 0 -5.287148 -0.962662 0.219557 20 6 0 -4.810686 -0.434013 -2.097297 21 6 0 -3.184561 2.525719 1.303050 22 6 0 2.406355 -1.310045 2.386944 23 6 0 -5.698079 -0.780120 -1.091659 24 6 0 3.944754 -0.575510 0.504436 25 6 0 -2.785565 3.642718 -0.415874 26 6 0 5.143236 -0.716548 1.213982 27 6 0 3.977274 -0.024057 -0.781755 28 6 0 6.345937 -0.307044 0.661187 29 6 0 5.175259 0.386859 -1.344807 30 6 0 6.365640 0.248593 -0.623060 31 6 0 7.609869 0.672963 -1.200401 32 1 0 -1.538170 -2.008874 1.046692 33 1 0 -0.293299 1.071686 1.084126 34 1 0 -1.708873 0.423957 1.946038 35 1 0 -0.148193 -2.172057 -1.673118 36 1 0 -1.807151 -2.710106 -1.334751 37 1 0 -0.434978 -3.531408 -0.568733 38 1 0 -0.996051 1.174841 -1.371529 39 1 0 -2.754135 -0.000367 -2.537218 40 1 0 -5.985244 -1.232235 1.001572 41 1 0 -5.166324 -0.301489 -3.111706 42 1 0 -3.592550 2.113108 2.214400 43 1 0 3.089862 -1.315494 3.222835 44 1 0 -2.856070 4.391351 -1.191444 45 1 0 5.145771 -1.161738 2.202969 46 1 0 3.049073 0.078177 -1.331573 47 1 0 7.270712 -0.420692 1.215322 48 1 0 5.193840 0.815774 -2.340304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605631 4.266514 6.290415 0.000000 5 N 5.066113 3.480180 6.087675 2.960155 0.000000 6 N 2.560480 5.323552 8.701114 3.096113 4.795663 7 N 5.960107 4.620123 6.403920 2.831143 1.352985 8 N 7.148117 4.672419 5.975292 4.776760 2.188824 9 N 9.352005 12.795365 15.734849 9.471109 11.019166 10 C 3.850977 2.894519 5.668666 1.404825 2.467390 11 C 2.836694 3.124042 6.368028 2.390864 3.829409 12 C 3.657733 2.930790 6.372652 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855218 14 C 3.924681 4.151216 6.406015 2.812121 5.018028 15 C 1.746906 4.154133 7.832251 3.017843 4.304755 16 C 5.227047 1.353844 3.587265 3.733066 3.357153 17 C 6.243280 3.614463 3.609800 2.744715 3.627644 18 C 2.535912 6.239151 9.955441 4.363790 5.636117 19 C 6.532828 2.334025 2.342933 4.863088 4.387382 20 C 7.389343 4.108552 2.353285 4.132156 4.599856 21 C 5.930217 3.536673 5.813608 4.191256 1.341758 22 C 1.716892 5.996599 10.135642 5.113767 5.850008 23 C 7.487790 3.589080 1.339357 4.989001 4.894741 24 C 3.983820 7.610667 11.107178 5.144340 6.580206 25 C 7.092862 5.155331 6.302043 4.038600 2.088036 26 C 4.711249 8.713746 12.414756 6.525734 7.759200 27 C 4.967388 8.004193 11.026747 4.823881 6.579824 28 C 6.084897 9.978940 13.511345 7.437221 8.760306 29 C 6.286412 9.363302 12.242404 5.992588 7.731070 30 C 6.763060 10.272272 13.434862 7.210088 8.749276 31 C 8.194839 11.664059 14.694799 8.436885 9.985328 32 H 2.779295 2.382557 6.067143 3.302696 4.078062 33 H 3.339782 3.899621 7.421168 2.561743 2.075120 34 H 3.325794 2.308596 6.396126 3.350248 2.059509 35 H 4.385400 4.993798 6.960770 2.518772 5.193364 36 H 4.793108 3.972440 5.478825 3.098251 5.152578 37 H 3.834852 4.670276 7.097212 3.840662 5.928395 38 H 5.210814 4.581362 6.362351 0.972311 2.492473 39 H 6.448020 4.490700 4.494592 2.324036 3.867798 40 H 6.939634 2.571278 2.606877 5.834842 5.072028 41 H 8.342153 5.191410 2.595902 4.751921 5.411328 42 H 5.804330 3.104410 5.821584 4.844607 2.128883 43 H 2.454333 6.803622 11.093146 6.153131 6.663985 44 H 8.041784 6.158732 6.757032 4.640949 3.128744 45 H 4.446546 8.707411 12.660963 7.039573 8.054178 46 H 4.890843 7.367163 10.095600 3.866963 5.864796 47 H 6.788564 10.847588 14.509560 8.485265 9.696767 48 H 7.106885 9.825587 12.351833 6.130615 7.992926 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609353 10.661709 12.728437 0.000000 10 C 3.196927 2.982343 4.422282 10.314610 0.000000 11 C 2.488813 4.473507 5.861851 10.037638 1.558840 12 C 3.531718 2.428256 3.602863 10.315855 1.548867 13 C 4.647678 3.362955 4.198849 11.763892 1.535951 14 C 3.030252 5.405439 6.924489 10.114493 2.552522 15 C 1.295839 4.929035 6.479995 8.866221 2.545058 16 C 5.505692 4.193482 4.365715 12.868790 2.575220 17 C 5.470967 3.662072 4.526267 12.153634 2.547002 18 C 1.378657 6.015527 7.783868 6.865633 4.403988 19 C 6.838583 5.090723 4.838908 14.168413 3.864707 20 C 6.810389 4.650280 4.984062 13.510876 3.841248 21 C 6.032728 2.199831 1.321740 12.260737 3.532133 22 C 2.313047 6.492858 7.965926 7.770600 4.786523 23 C 7.377649 5.257636 5.110444 14.436952 4.329314 24 C 2.455896 6.719566 8.645117 5.390219 5.504287 25 C 6.432622 1.322165 1.354816 11.765994 4.084402 26 C 3.735007 7.950708 9.791259 4.831918 6.808008 27 C 2.834482 6.439214 8.540971 4.834573 5.528385 28 C 4.871456 8.791610 10.712850 3.509025 7.897648 29 C 4.217422 7.446959 9.579243 3.511681 6.820493 30 C 5.066254 8.568573 10.617673 2.595390 7.904920 31 C 6.467857 9.696394 11.761335 1.159592 9.225352 32 H 3.327041 4.964208 5.975475 10.936029 2.141887 33 H 2.939755 2.716227 4.201009 9.323342 2.162234 34 H 3.962224 3.304016 3.918040 10.953537 2.197181 35 H 2.797714 5.326784 7.104456 9.325295 2.824357 36 H 4.063490 5.509550 6.830676 11.073346 2.769543 37 H 3.273780 6.411328 7.882646 10.187628 3.500153 38 H 3.758184 2.000486 4.091741 9.617066 1.934366 39 H 5.238241 3.568285 4.854989 11.447929 2.707788 40 H 7.574956 5.907535 5.355636 15.011357 4.726909 41 H 7.550670 5.241583 5.596624 13.919707 4.710246 42 H 6.354497 3.227528 2.150735 12.856365 3.920772 43 H 3.355149 7.339164 8.710674 7.736963 5.802742 44 H 7.158006 2.101002 2.148895 11.966946 4.924221 45 H 4.091407 8.409904 10.102295 5.634196 7.118836 46 H 2.460313 5.628487 7.797419 5.654458 4.721707 47 H 5.835832 9.771885 11.632934 3.488633 8.887492 48 H 4.849657 7.531515 9.719623 3.493040 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860586 4.490286 17 C 3.557351 3.645102 1.394742 3.617762 4.905883 18 C 3.671235 4.389532 5.883455 4.290833 2.217207 19 C 4.450871 4.387572 2.448597 4.881506 5.828529 20 C 4.735344 4.804603 2.437983 4.682949 6.160974 21 C 4.826773 2.529446 3.452179 6.031660 5.404311 22 C 3.915530 4.533657 6.174232 4.771492 2.436466 23 C 5.073161 5.078433 2.793470 5.202537 6.524792 24 C 4.936655 5.495316 7.011514 5.345922 3.583926 25 C 5.612034 3.472841 4.080537 6.529465 6.168723 26 C 6.158894 6.674308 8.317527 6.586552 4.723120 27 C 5.213675 5.677205 6.993855 5.423890 4.118816 28 C 7.350134 7.783919 9.412279 7.668361 5.971498 29 C 6.574614 6.944622 8.260499 6.690998 5.503747 30 C 7.530689 7.903265 9.389226 7.715755 6.299608 31 C 8.911128 9.225598 10.690016 9.029049 7.717009 32 H 1.093918 2.827723 2.628514 2.152571 2.111245 33 H 2.842757 1.091800 3.461439 4.175105 2.618510 34 H 2.742824 1.089183 2.866752 4.223812 3.053051 35 H 2.164460 4.178691 3.549738 1.090386 2.748401 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164374 4.705783 4.022900 1.092559 2.726892 38 H 3.222263 2.418968 2.721295 3.771365 3.750350 39 H 3.737025 3.885828 2.128281 3.605532 4.927425 40 H 5.167450 5.066107 3.424094 5.669143 6.472902 41 H 5.614123 5.714871 3.422368 5.378884 7.016231 42 H 4.981463 2.865658 3.744818 6.269338 5.554749 43 H 4.951056 5.404359 7.173269 5.815708 3.496371 44 H 6.468624 4.455867 4.879421 7.253570 7.021090 45 H 6.341200 6.895815 8.601047 6.865355 4.848989 46 H 4.563312 5.029611 6.129372 4.699309 3.712499 47 H 8.288473 8.711156 10.405283 8.628038 6.867635 48 H 7.039487 7.344173 8.494948 7.041081 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790908 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490680 4.159612 6.817215 4.214692 4.792354 22 C 6.646168 7.273235 1.367401 8.000514 8.541752 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761993 1.475671 9.244406 9.134919 25 C 4.665175 4.190964 7.298574 5.279319 4.852632 26 C 9.114736 9.126652 2.510810 10.480570 10.494043 27 C 8.058031 7.516599 2.481969 9.365528 8.895333 28 C 10.301110 10.112691 3.780917 11.659912 11.493285 29 C 9.374978 8.680466 3.761655 10.664446 10.047844 30 C 10.420036 9.915780 4.270280 11.745833 11.293785 31 C 11.766771 11.134315 5.706053 13.077637 12.502000 32 H 2.754563 3.834603 4.311215 3.979139 4.803562 33 H 4.136553 4.474145 3.595215 5.461188 5.726724 34 H 2.925500 4.168558 4.665042 4.208027 5.167776 35 H 4.584849 3.832168 4.099936 5.608361 4.993952 36 H 3.407930 2.989433 5.353594 4.192829 3.844905 37 H 4.580512 4.618210 4.323660 5.546477 5.574691 38 H 4.000053 2.889835 4.899355 5.051137 4.203164 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387766 4.640388 7.064546 4.038739 5.153873 43 H 7.562230 8.310137 2.211255 8.906091 9.565535 44 H 5.550400 4.731356 8.028781 6.047025 5.284433 45 H 9.255537 9.529869 2.741096 10.621645 10.869816 46 H 7.277468 6.543046 2.667871 8.542946 7.913563 47 H 11.242531 11.149003 4.656681 12.608929 12.527321 48 H 9.698953 8.749937 4.629152 10.934661 10.085214 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793848 8.835347 0.000000 24 C 7.815531 2.539695 9.776176 0.000000 25 C 2.088440 7.703356 5.338626 7.996100 0.000000 26 C 8.937137 3.036214 11.083959 1.399895 9.193776 27 C 7.882870 3.763270 9.709796 1.399801 7.701630 28 C 9.963279 4.416396 12.180091 2.421224 10.007248 29 C 9.026210 4.946946 10.938712 2.420743 8.650911 30 C 10.005075 5.212045 12.116565 2.794831 9.762559 31 C 11.234753 6.624041 13.387486 4.230629 10.839741 32 H 4.831030 4.224206 4.836035 5.693068 5.969555 33 H 3.243691 3.828592 6.113500 4.583709 3.882215 34 H 2.647356 4.487345 5.156663 5.919515 4.135011 35 H 6.336103 4.873693 5.751245 4.903358 6.507534 36 H 6.022385 5.793516 4.350088 6.404961 6.493074 37 H 6.910323 4.663009 5.961818 5.391760 7.550941 38 H 3.710501 5.645986 5.099928 5.567273 3.194691 39 H 4.616713 7.252123 3.371122 7.379537 4.215823 40 H 4.696481 8.505542 2.160668 9.964100 6.001022 41 H 5.604513 9.412641 2.142998 9.806290 5.337818 42 H 1.080399 6.909024 4.871760 8.183128 3.147900 43 H 7.603214 1.079780 9.804560 2.944166 8.505569 44 H 3.132249 8.544232 5.901787 8.590513 1.080246 45 H 9.154323 2.749590 11.339723 2.161278 9.635727 46 H 7.196519 4.020898 8.792435 2.144873 6.898367 47 H 10.862861 5.081891 13.177287 3.404603 10.968172 48 H 9.294920 5.885240 11.078804 3.404178 8.681356 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724558 4.787480 6.794059 6.022777 6.923398 34 H 6.984845 6.322487 8.189333 7.630355 8.475186 35 H 6.201054 4.735812 7.148495 5.915656 7.027958 36 H 7.666694 6.401581 8.731056 7.638413 8.720947 37 H 6.497536 5.640466 7.608550 6.886935 7.780730 38 H 6.924816 5.149675 7.760974 6.221472 7.457388 39 H 8.772280 6.956586 9.650656 8.027894 9.321817 40 H 11.142447 10.192729 12.370525 11.518845 12.544984 41 H 11.187979 9.439864 12.114740 10.513996 11.810256 42 H 9.236977 8.417045 10.346165 9.618855 10.521080 43 H 2.934377 4.300238 4.263923 5.301909 5.288478 44 H 9.791098 8.146058 10.496861 8.975619 10.125484 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236389 3.322794 0.000000 34 H 9.838752 2.599351 1.779409 0.000000 35 H 8.276783 3.058763 4.259732 4.719460 0.000000 36 H 10.007171 2.497068 4.737581 4.538236 1.776550 37 H 9.099192 2.478859 4.892903 4.857138 1.774753 38 H 8.622241 4.034567 2.556315 3.475370 3.465768 39 H 10.471535 4.284517 4.507677 4.623009 3.500549 40 H 13.903437 4.514607 6.141100 4.682129 6.489098 41 H 12.955067 5.776759 6.575484 6.169361 5.545286 42 H 11.799537 4.751289 3.639661 2.544305 6.733426 43 H 6.629438 5.160915 4.660309 5.261536 5.932036 44 H 11.106862 6.907170 4.771392 5.186528 7.116385 45 H 4.584848 6.835912 5.985272 7.040355 6.638588 46 H 4.601286 5.572677 4.241947 5.787949 3.924630 47 H 2.673354 8.952494 7.710944 9.048775 8.151718 48 H 2.675252 8.048002 6.473091 8.134722 6.157076 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807085 0.000000 39 H 3.112136 4.660652 2.414706 0.000000 40 H 5.009887 6.209469 6.026414 4.947787 0.000000 41 H 4.499228 6.267753 4.753835 2.497872 4.296042 42 H 6.248801 7.041069 4.525598 5.267598 4.288037 43 H 6.833540 5.631230 6.633599 8.310239 9.343366 44 H 7.179935 8.307802 3.719951 4.594419 6.798953 45 H 7.953367 6.666516 7.480550 9.285832 11.195885 46 H 5.599772 5.074410 4.191337 5.927645 9.422295 47 H 9.703189 8.499238 8.807774 10.712413 13.282494 48 H 7.902964 7.329396 6.275524 7.992194 11.846282 41 42 43 44 45 41 H 0.000000 42 H 6.055944 0.000000 43 H 10.455583 7.578052 0.000000 44 H 5.572022 4.163240 9.349227 0.000000 45 H 11.632933 9.331827 2.300116 10.314470 0.000000 46 H 8.414617 7.799104 4.763047 7.313947 4.292613 47 H 13.168798 11.199497 4.723377 11.467344 2.457635 48 H 10.448748 9.981435 6.318033 8.882887 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520017582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098275607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2979 209. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000128 -0.000001805 -0.000001111 2 9 0.000000101 -0.000001237 -0.000000421 3 9 -0.000000034 0.000000905 -0.000000261 4 8 0.000000068 0.000000887 0.000000330 5 7 -0.000000000 -0.000000431 0.000001423 6 7 0.000000088 -0.000000140 -0.000000702 7 7 -0.000000157 0.000000169 0.000001886 8 7 -0.000000031 -0.000000420 0.000002648 9 7 -0.000000065 0.000001123 0.000000387 10 6 -0.000000011 0.000000043 -0.000000052 11 6 -0.000000039 -0.000000280 -0.000000995 12 6 0.000000025 -0.000000695 0.000000740 13 6 -0.000000005 0.000000459 -0.000000168 14 6 -0.000000023 0.000000576 -0.000001607 15 6 0.000000011 -0.000000639 -0.000000867 16 6 0.000000023 -0.000000256 -0.000000270 17 6 -0.000000055 0.000000978 -0.000000004 18 6 0.000000088 -0.000000862 -0.000000744 19 6 0.000000023 -0.000000178 -0.000000297 20 6 -0.000000018 0.000001379 -0.000000013 21 6 0.000000093 -0.000000842 0.000001996 22 6 0.000000073 -0.000001430 -0.000000902 23 6 -0.000000107 0.000000699 -0.000000302 24 6 0.000000003 -0.000000343 -0.000000466 25 6 0.000000100 0.000000195 0.000002562 26 6 0.000000018 -0.000000872 -0.000000633 27 6 -0.000000049 0.000000561 -0.000000055 28 6 0.000000041 -0.000000478 -0.000000275 29 6 -0.000000161 0.000000918 0.000000060 30 6 -0.000000078 0.000000399 -0.000000042 31 6 0.000000064 0.000000854 0.000000164 32 1 0.000000022 -0.000000720 -0.000001227 33 1 0.000000020 -0.000000667 0.000000791 34 1 0.000000122 -0.000001372 0.000000418 35 1 -0.000000063 0.000001099 -0.000001365 36 1 -0.000000044 0.000000876 -0.000001654 37 1 -0.000000017 0.000000365 -0.000002254 38 1 -0.000000174 0.000000882 0.000000788 39 1 -0.000000103 0.000001670 0.000000202 40 1 0.000000023 -0.000000683 -0.000000499 41 1 -0.000000129 0.000002034 0.000000081 42 1 0.000000108 -0.000001486 0.000001636 43 1 0.000000131 -0.000002136 -0.000000932 44 1 -0.000000066 0.000000764 0.000003087 45 1 0.000000104 -0.000001489 -0.000000945 46 1 -0.000000032 0.000000876 -0.000000002 47 1 0.000000073 -0.000000819 -0.000000518 48 1 -0.000000086 0.000001571 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 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= -2.41D-11 DEPred=-3.98D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.65621706D-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= 3.14411413D-03 Quartic linear search produced a step of -0.27532. Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24954 -0.00000 -0.00000 0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82994 -0.00000 -0.00001 -0.00000 -0.00001 -2.82995 D6 -0.74460 -0.00000 -0.00001 -0.00000 -0.00001 -0.74461 D7 1.37092 -0.00000 -0.00001 -0.00000 -0.00001 1.37091 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00000 0.00001 -1.03266 D11 1.05083 0.00000 0.00000 0.00000 0.00001 1.05084 D12 3.11658 0.00000 0.00000 0.00000 0.00001 3.11659 D13 1.96418 0.00000 0.00001 0.00000 0.00001 1.96419 D14 -2.23550 0.00000 0.00001 0.00000 0.00001 -2.23549 D15 -0.16975 0.00000 0.00001 0.00000 0.00001 -0.16974 D16 -0.01784 -0.00000 0.00000 0.00000 0.00000 -0.01784 D17 3.12836 0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02675 0.00000 -0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 0.00000 -0.00000 -0.00000 -0.00000 0.11944 D20 -0.00581 -0.00000 -0.00000 0.00000 0.00000 -0.00580 D21 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D22 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 0.00000 -0.00000 0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 -0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D30 -0.90486 0.00000 0.00000 0.00000 0.00000 -0.90486 D31 1.26215 0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97464 0.00000 0.00000 0.00000 0.00000 -2.97464 D33 -2.97529 0.00000 0.00000 0.00000 0.00000 -2.97528 D34 -0.80827 0.00000 0.00000 0.00000 0.00000 -0.80827 D35 1.23812 0.00000 0.00000 0.00000 0.00000 1.23812 D36 1.19094 0.00000 0.00000 0.00000 0.00000 1.19095 D37 -2.92523 0.00000 0.00000 0.00000 0.00000 -2.92523 D38 -0.87884 0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.23647 0.00000 0.00000 -0.00000 0.00000 1.23647 D40 -0.84736 0.00000 0.00000 -0.00000 0.00000 -0.84736 D41 -2.95360 0.00000 0.00000 -0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 -0.00000 0.00000 -2.99251 D43 1.20685 0.00000 0.00000 -0.00000 0.00000 1.20685 D44 -0.89939 0.00000 0.00000 -0.00000 0.00000 -0.89938 D45 -0.88366 0.00000 0.00000 -0.00000 0.00000 -0.88365 D46 -2.96748 0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20946 0.00000 0.00000 -0.00000 0.00000 1.20947 D48 -3.05924 0.00000 0.00001 -0.00000 0.00000 -3.05924 D49 0.07891 0.00000 0.00001 -0.00000 0.00000 0.07891 D50 1.16215 0.00000 0.00001 -0.00000 0.00000 1.16215 D51 -1.98289 0.00000 0.00001 -0.00000 0.00000 -1.98289 D52 -0.95619 0.00000 0.00001 -0.00000 0.00000 -0.95619 D53 2.18196 0.00000 0.00001 -0.00000 0.00000 2.18196 D54 1.11775 -0.00000 0.00000 -0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 0.00000 -0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 0.00000 -0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 0.00000 -0.00000 -0.00000 1.05869 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92871 0.00000 -0.00000 0.00000 0.00000 1.92871 D64 -1.21800 0.00000 -0.00000 0.00001 0.00000 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3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 0.00000 0.00407 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 -0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93289 0.00000 0.00000 0.00000 0.00000 -2.93288 D90 0.21054 0.00000 0.00000 0.00000 0.00001 0.21054 D91 0.22428 0.00000 0.00001 0.00000 0.00001 0.22429 D92 -2.91548 0.00000 0.00001 0.00000 0.00001 -2.91547 D93 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 -0.00000 0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 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 0.000011 0.000004 NO Predicted change in Energy=-1.749615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717608 2.594859 2 9 0 -3.548876 -0.960033 1.777154 3 9 0 -6.994225 -0.946772 -1.385104 4 8 0 -0.814736 0.224316 -1.276520 5 7 0 -2.100888 2.015151 0.698637 6 7 0 1.550642 -1.061465 0.252429 7 7 0 -1.835322 2.723419 -0.423148 8 7 0 -3.641099 3.568942 0.632047 9 7 0 8.615209 1.016038 -1.665418 10 6 0 -1.510278 -0.227870 -0.142817 11 6 0 -0.881167 -1.590435 0.278632 12 6 0 -1.349920 0.812079 0.993748 13 6 0 -2.997595 -0.431981 -0.467432 14 6 0 -0.814176 -2.562927 -0.903293 15 6 0 0.483995 -1.421573 0.894136 16 6 0 -3.942755 -0.784139 0.493872 17 6 0 -3.470360 -0.264294 -1.768846 18 6 0 2.651108 -0.991329 1.079925 19 6 0 -5.287147 -0.962650 0.219567 20 6 0 -4.810690 -0.434014 -2.097292 21 6 0 -3.184545 2.525723 1.303053 22 6 0 2.406353 -1.310052 2.386942 23 6 0 -5.698082 -0.780113 -1.091649 24 6 0 3.944752 -0.575512 0.504437 25 6 0 -2.785571 3.642710 -0.415883 26 6 0 5.143235 -0.716556 1.213982 27 6 0 3.977273 -0.024048 -0.781749 28 6 0 6.345936 -0.307046 0.661191 29 6 0 5.175258 0.386872 -1.344798 30 6 0 6.365638 0.248601 -0.623052 31 6 0 7.609867 0.672976 -1.200389 32 1 0 -1.538172 -2.008877 1.046687 33 1 0 -0.293290 1.071686 1.084109 34 1 0 -1.708859 0.423958 1.946032 35 1 0 -0.148194 -2.172064 -1.673122 36 1 0 -1.807153 -2.710111 -1.334756 37 1 0 -0.434981 -3.531414 -0.568735 38 1 0 -0.996057 1.174832 -1.371544 39 1 0 -2.754140 -0.000378 -2.537222 40 1 0 -5.985242 -1.232216 1.001585 41 1 0 -5.166332 -0.301494 -3.111701 42 1 0 -3.592523 2.113118 2.214412 43 1 0 3.089858 -1.315501 3.222834 44 1 0 -2.856086 4.391337 -1.191457 45 1 0 5.145770 -1.161753 2.202966 46 1 0 3.049072 0.078189 -1.331567 47 1 0 7.270710 -0.420698 1.215325 48 1 0 5.193838 0.815794 -2.340292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442542 0.000000 3 F 8.742497 4.676589 0.000000 4 O 4.605636 4.266513 6.290415 0.000000 5 N 5.066115 3.480171 6.087669 2.960156 0.000000 6 N 2.560480 5.323547 8.701115 3.096115 4.795658 7 N 5.960115 4.620109 6.403900 2.831141 1.352985 8 N 7.148116 4.672408 5.975285 4.776765 2.188824 9 N 9.352004 12.795355 15.734853 9.471110 11.019152 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124043 6.368029 2.390864 3.829409 12 C 3.657735 2.930787 6.372650 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855215 14 C 3.924680 4.151222 6.406021 2.812120 5.018028 15 C 1.746906 4.154129 7.832250 3.017847 4.304755 16 C 5.227042 1.353844 3.587265 3.733065 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239143 9.955440 4.363794 5.636113 19 C 6.532823 2.334025 2.342933 4.863088 4.387374 20 C 7.389341 4.108552 2.353286 4.132156 4.599854 21 C 5.930213 3.536666 5.813611 4.191261 1.341758 22 C 1.716892 5.996591 10.135638 5.113771 5.850006 23 C 7.487786 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610659 11.107179 5.144343 6.580199 25 C 7.092867 5.155317 6.302023 4.038602 2.088036 26 C 4.711248 8.713738 12.414756 6.525738 7.759195 27 C 4.967388 8.004184 11.026750 4.823881 6.579811 28 C 6.084897 9.978931 13.511346 7.437223 8.760299 29 C 6.286411 9.363292 12.242407 5.992588 7.731055 30 C 6.763059 10.272262 13.434864 7.210089 8.749264 31 C 8.194839 11.664049 14.694802 8.436885 9.985314 32 H 2.779295 2.382558 6.067140 3.302696 4.078062 33 H 3.339791 3.899620 7.421166 2.561740 2.075121 34 H 3.325788 2.308596 6.396129 3.350247 2.059509 35 H 4.385399 4.993802 6.960778 2.518771 5.193364 36 H 4.793107 3.972449 5.478833 3.098248 5.152578 37 H 3.834849 4.670282 7.097218 3.840661 5.928395 38 H 5.210824 4.581357 6.362342 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324036 3.867800 40 H 6.939627 2.571278 2.606877 5.834842 5.072019 41 H 8.342151 5.191410 2.595902 4.751921 5.411327 42 H 5.804320 3.104410 5.821599 4.844614 2.128883 43 H 2.454333 6.803612 11.093141 6.153136 6.663982 44 H 8.041791 6.158716 6.757004 4.640950 3.128744 45 H 4.446545 8.707403 12.660961 7.039577 8.054178 46 H 4.890842 7.367154 10.095604 3.866962 5.864779 47 H 6.788564 10.847579 14.509561 8.485268 9.696761 48 H 7.106885 9.825577 12.351838 6.130613 7.992908 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609353 10.661706 12.728422 0.000000 10 C 3.196925 2.982339 4.422284 10.314606 0.000000 11 C 2.488813 4.473504 5.861851 10.037639 1.558840 12 C 3.531710 2.428256 3.602863 10.315839 1.548867 13 C 4.647678 3.362942 4.198849 11.763891 1.535951 14 C 3.030254 5.405435 6.924491 10.114500 2.552522 15 C 1.295840 4.929039 6.479994 8.866222 2.545059 16 C 5.505690 4.193466 4.365708 12.868785 2.575219 17 C 5.470968 3.662060 4.526273 12.153638 2.547002 18 C 1.378657 6.015532 7.783863 6.865633 4.403987 19 C 6.838581 5.090704 4.838899 14.168410 3.864707 20 C 6.810391 4.650264 4.984064 13.510882 3.841248 21 C 6.032721 2.199831 1.321740 12.260716 3.532136 22 C 2.313047 6.492865 7.965922 7.770599 4.786523 23 C 7.377649 5.257617 5.110439 14.436955 4.329314 24 C 2.455896 6.719570 8.645109 5.390219 5.504285 25 C 6.432623 1.322165 1.354816 11.765990 4.084400 26 C 3.735006 7.950715 9.791254 4.831918 6.808006 27 C 2.834483 6.439210 8.540959 4.834573 5.528381 28 C 4.871456 8.791615 10.712842 3.509025 7.897645 29 C 4.217423 7.446954 9.579229 3.511682 6.820488 30 C 5.066254 8.568573 10.617661 2.595391 7.904917 31 C 6.467858 9.696393 11.761321 1.159592 9.225348 32 H 3.327041 4.964205 5.975474 10.936030 2.141887 33 H 2.939747 2.716230 4.201008 9.323322 2.162234 34 H 3.962211 3.304016 3.918039 10.953515 2.197181 35 H 2.797716 5.326781 7.104460 9.325303 2.824358 36 H 4.063492 5.509543 6.830679 11.073352 2.769543 37 H 3.273783 6.411325 7.882647 10.187638 3.500153 38 H 3.758190 2.000485 4.091746 9.617069 1.934365 39 H 5.238244 3.568278 4.854999 11.447935 2.707789 40 H 7.574954 5.907516 5.355622 15.011352 4.726909 41 H 7.550673 5.241568 5.596629 13.919716 4.710246 42 H 6.354487 3.227528 2.150735 12.856336 3.920778 43 H 3.355149 7.339173 8.710668 7.736962 5.802741 44 H 7.158010 2.101002 2.148895 11.966949 4.924218 45 H 4.091406 8.409916 10.102293 5.634197 7.118835 46 H 2.460314 5.628479 7.797404 5.654458 4.721702 47 H 5.835832 9.771893 11.632928 3.488634 8.887491 48 H 4.849658 7.531505 9.719605 3.493040 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860592 4.490284 17 C 3.557349 3.645103 1.394742 3.617763 4.905883 18 C 3.671235 4.389525 5.883454 4.290835 2.217207 19 C 4.450871 4.387570 2.448597 4.881513 5.828527 20 C 4.735343 4.804603 2.437983 4.682951 6.160974 21 C 4.826774 2.529446 3.452184 6.031664 5.404308 22 C 3.915530 4.533653 6.174230 4.771493 2.436466 23 C 5.073161 5.078432 2.793470 5.202542 6.524791 24 C 4.936655 5.495306 7.011513 5.345926 3.583926 25 C 5.612033 3.472841 4.080528 6.529463 6.168725 26 C 6.158893 6.674300 8.317526 6.586553 4.723120 27 C 5.213676 5.677189 6.993853 5.423897 4.118817 28 C 7.350134 7.783908 9.412277 7.668364 5.971497 29 C 6.574614 6.944605 8.260497 6.691005 5.503748 30 C 7.530689 7.903251 9.389225 7.715760 6.299608 31 C 8.911128 9.225582 10.690015 9.029055 7.717009 32 H 1.093918 2.827725 2.628511 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175104 2.618511 34 H 2.742823 1.089183 2.866754 4.223812 3.053044 35 H 2.164459 4.178690 3.549742 1.090386 2.748401 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726892 38 H 3.222264 2.418970 2.721290 3.771364 3.750357 39 H 3.737023 3.885829 2.128281 3.605529 4.927426 40 H 5.167452 5.066105 3.424094 5.669151 6.472900 41 H 5.614122 5.714871 3.422368 5.378886 7.016231 42 H 4.981466 2.865658 3.744830 6.269345 5.554743 43 H 4.951056 5.404355 7.173267 5.815709 3.496371 44 H 6.468621 4.455867 4.879409 7.253566 7.021094 45 H 6.341199 6.895811 8.601045 6.865354 4.848988 46 H 4.563313 5.029593 6.129370 4.699318 3.712500 47 H 8.288473 8.711148 10.405282 8.628039 6.867635 48 H 7.039488 7.344154 8.494947 7.041090 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790909 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129191 2.423695 0.000000 21 C 3.490679 4.159622 6.817205 4.214691 4.792362 22 C 6.646162 7.273234 1.367401 8.000509 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761995 1.475671 9.244403 9.134922 25 C 4.665160 4.190958 7.298577 5.279300 4.852620 26 C 9.114732 9.126654 2.510810 10.480567 10.494045 27 C 8.058026 7.516602 2.481969 9.365526 8.895337 28 C 10.301106 10.112694 3.780917 11.659908 11.493288 29 C 9.374974 8.680469 3.761655 10.664443 10.047849 30 C 10.420031 9.915784 4.270280 11.745830 11.293789 31 C 11.766767 11.134319 5.706053 13.077634 12.502005 32 H 2.754561 3.834598 4.311215 3.979137 4.803558 33 H 4.136552 4.474145 3.595209 5.461187 5.726722 34 H 2.925502 4.168561 4.665028 4.208029 5.167779 35 H 4.584855 3.832171 4.099938 5.608368 4.993958 36 H 3.407939 2.989433 5.353595 4.192839 3.844908 37 H 4.580517 4.618210 4.323663 5.546484 5.574693 38 H 4.000047 2.889828 4.899364 5.051130 4.203156 39 H 3.348824 1.083062 6.578939 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163553 8.897076 3.398392 1.083083 42 H 3.387775 4.640405 7.064530 4.038750 5.153892 43 H 7.562224 8.310136 2.211255 8.906084 9.565533 44 H 5.550382 4.731344 8.028789 6.047001 5.284414 45 H 9.255533 9.529870 2.741096 10.621641 10.869817 46 H 7.277464 6.543049 2.667871 8.542944 7.913567 47 H 11.242526 11.149005 4.656681 12.608926 12.527324 48 H 9.698949 8.749941 4.629152 10.934660 10.085220 21 22 23 24 25 21 C 0.000000 22 C 6.866304 0.000000 23 C 4.793852 8.835344 0.000000 24 C 7.815518 2.539695 9.776176 0.000000 25 C 2.088440 7.703360 5.338608 7.996101 0.000000 26 C 8.937126 3.036214 11.083958 1.399895 9.193781 27 C 7.882853 3.763270 9.709797 1.399801 7.701625 28 C 9.963265 4.416396 12.180091 2.421224 10.007251 29 C 9.026190 4.946946 10.938714 2.420743 8.650905 30 C 10.005057 5.212044 12.116567 2.794831 9.762557 31 C 11.234734 6.624041 13.387487 4.230629 10.839737 32 H 4.831031 4.224206 4.836031 5.693069 5.969551 33 H 3.243689 3.828593 6.113498 4.583697 3.882216 34 H 2.647355 4.487333 5.156666 5.919498 4.135011 35 H 6.336107 4.873694 5.751252 4.903361 6.507535 36 H 6.022391 5.793516 4.350095 6.404963 6.493070 37 H 6.910326 4.663010 5.961823 5.391765 7.550939 38 H 3.710506 5.645996 5.099920 5.567281 3.194693 39 H 4.616725 7.252126 3.371122 7.379541 4.215822 40 H 4.696476 8.505535 2.160668 9.964096 6.001001 41 H 5.604523 9.412642 2.142998 9.806294 5.337808 42 H 1.080399 6.909007 4.871776 8.183108 3.147900 43 H 7.603203 1.079780 9.804555 2.944165 8.505574 44 H 3.132249 8.544240 5.901762 8.590520 1.080246 45 H 9.154315 2.749590 11.339721 2.161278 9.635736 46 H 7.196501 4.020897 8.792437 2.144873 6.898358 47 H 10.862848 5.081891 13.177287 3.404603 10.968177 48 H 9.294898 5.885239 11.078807 3.404178 8.681346 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807296 6.140265 8.074899 7.518574 8.387756 33 H 5.724550 4.787459 6.794048 6.022755 6.923380 34 H 6.984830 6.322467 8.189316 7.630334 8.475166 35 H 6.201055 4.735820 7.148498 5.915664 7.027964 36 H 7.666695 6.401587 8.731058 7.638420 8.720952 37 H 6.497538 5.640476 7.608555 6.886945 7.780738 38 H 6.924825 5.149678 7.760982 6.221473 7.457393 39 H 8.772284 6.956591 9.650662 8.027900 9.321823 40 H 11.142442 10.192725 12.370520 11.518842 12.544979 41 H 11.187984 9.439871 12.114746 10.514004 11.810263 42 H 9.236957 8.417022 10.346142 9.618829 10.521055 43 H 2.934378 4.300237 4.263923 5.301907 5.288477 44 H 9.791110 8.146059 10.496871 8.975619 10.125489 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236370 3.322799 0.000000 34 H 9.838731 2.599354 1.779409 0.000000 35 H 8.276790 3.058763 4.259729 4.719458 0.000000 36 H 10.007177 2.497068 4.737581 4.538239 1.776550 37 H 9.099202 2.478859 4.892903 4.857138 1.774753 38 H 8.622244 4.034567 2.556317 3.475372 3.465767 39 H 10.471541 4.284513 4.507676 4.623012 3.500550 40 H 13.903433 4.514606 6.141099 4.682131 6.489106 41 H 12.955075 5.776754 6.575483 6.169365 5.545292 42 H 11.799510 4.751292 3.639657 2.544304 6.733432 43 H 6.629436 5.160915 4.660311 5.261523 5.932037 44 H 11.106865 6.907164 4.771395 5.186527 7.116384 45 H 4.584848 6.835911 5.985271 7.040343 6.638587 46 H 4.601287 5.572678 4.241923 5.787928 3.924641 47 H 2.673355 8.952494 7.710936 9.048759 8.151720 48 H 2.675252 8.048003 6.473065 8.134699 6.157087 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968880 4.807085 0.000000 39 H 3.112131 4.660649 2.414700 0.000000 40 H 5.009899 6.209477 6.026407 4.947787 0.000000 41 H 4.499228 6.267754 4.753827 2.497873 4.296042 42 H 6.248814 7.041074 4.525604 5.267616 4.288043 43 H 6.833540 5.631231 6.633610 8.310241 9.343357 44 H 7.179927 8.307798 3.719952 4.594414 6.798927 45 H 7.953365 6.666514 7.480561 9.285836 11.195879 46 H 5.599780 5.074423 4.191336 5.927651 9.422292 47 H 9.703191 8.499241 8.807784 10.712418 13.282489 48 H 7.902973 7.329409 6.275523 7.992201 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055964 0.000000 43 H 10.455583 7.578032 0.000000 44 H 5.572004 4.163240 9.349236 0.000000 45 H 11.632935 9.331810 2.300118 10.314486 0.000000 46 H 8.414624 7.799082 4.763045 7.313943 4.292612 47 H 13.168803 11.199475 4.723377 11.467357 2.457635 48 H 10.448757 9.981408 6.318031 8.882882 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525477220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103735097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000129 -0.000001792 -0.000001074 2 9 0.000000045 -0.000001269 -0.000000441 3 9 -0.000000034 0.000000854 -0.000000301 4 8 0.000000031 0.000000788 0.000000317 5 7 0.000000007 -0.000000472 0.000001489 6 7 -0.000000046 -0.000000286 -0.000000713 7 7 0.000000006 0.000000381 0.000002207 8 7 -0.000000098 -0.000000433 0.000002569 9 7 -0.000000002 0.000001109 0.000000333 10 6 0.000000006 0.000000067 -0.000000088 11 6 0.000000023 -0.000000280 -0.000000944 12 6 0.000000054 -0.000000601 0.000000719 13 6 -0.000000045 0.000000333 -0.000000075 14 6 -0.000000032 0.000000596 -0.000001608 15 6 0.000000019 -0.000000453 -0.000000944 16 6 0.000000014 -0.000000301 -0.000000336 17 6 -0.000000082 0.000001118 0.000000017 18 6 0.000000053 -0.000000686 -0.000000681 19 6 0.000000050 -0.000000223 -0.000000337 20 6 -0.000000054 0.000001395 -0.000000035 21 6 0.000000031 -0.000001072 0.000001793 22 6 0.000000079 -0.000001577 -0.000000893 23 6 -0.000000083 0.000000712 -0.000000176 24 6 0.000000022 -0.000000326 -0.000000460 25 6 0.000000106 0.000000307 0.000002515 26 6 0.000000105 -0.000000785 -0.000000599 27 6 0.000000005 0.000000541 -0.000000167 28 6 0.000000060 -0.000000364 -0.000000515 29 6 0.000000071 0.000000864 0.000000140 30 6 0.000000059 0.000000418 -0.000000072 31 6 -0.000000351 0.000000729 0.000000366 32 1 0.000000075 -0.000000699 -0.000001245 33 1 0.000000008 -0.000000714 0.000000809 34 1 0.000000103 -0.000001351 0.000000395 35 1 -0.000000066 0.000001094 -0.000001376 36 1 -0.000000054 0.000000875 -0.000001672 37 1 -0.000000023 0.000000360 -0.000002264 38 1 -0.000000093 0.000000888 0.000000849 39 1 -0.000000103 0.000001691 0.000000180 40 1 0.000000043 -0.000000726 -0.000000522 41 1 -0.000000139 0.000002058 0.000000072 42 1 0.000000053 -0.000001539 0.000001588 43 1 0.000000150 -0.000002172 -0.000000936 44 1 -0.000000035 0.000000818 0.000003122 45 1 0.000000084 -0.000001448 -0.000000903 46 1 -0.000000054 0.000000856 -0.000000010 47 1 0.000000009 -0.000000788 -0.000000509 48 1 -0.000000106 0.000001504 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000000863 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 0.000000100 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 192 DE= 2.73D-12 DEPred=-1.75D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.37681853D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 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D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.284460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751556 -1.717573 2.594882 2 9 0 -3.548903 -0.960087 1.777137 3 9 0 -6.994202 -0.946802 -1.385176 4 8 0 -0.814726 0.224340 -1.276476 5 7 0 -2.100912 2.015155 0.698671 6 7 0 1.550643 -1.061456 0.252441 7 7 0 -1.835288 2.723453 -0.423081 8 7 0 -3.641126 3.568941 0.632037 9 7 0 8.615204 1.015981 -1.665486 10 6 0 -1.510282 -0.227861 -0.142789 11 6 0 -0.881166 -1.590424 0.278659 12 6 0 -1.349954 0.812078 0.993790 13 6 0 -2.997592 -0.431980 -0.467429 14 6 0 -0.814174 -2.562914 -0.903267 15 6 0 0.483998 -1.421554 0.894156 16 6 0 -3.942764 -0.784169 0.493852 17 6 0 -3.470340 -0.264270 -1.768848 18 6 0 2.651113 -0.991312 1.079931 19 6 0 -5.287149 -0.962692 0.219522 20 6 0 -4.810663 -0.433999 -2.097317 21 6 0 -3.184606 2.525705 1.303039 22 6 0 2.406364 -1.310025 2.386952 23 6 0 -5.698066 -0.780131 -1.091696 24 6 0 3.944756 -0.575506 0.504431 25 6 0 -2.785541 3.642740 -0.415845 26 6 0 5.143239 -0.716523 1.213979 27 6 0 3.977273 -0.024084 -0.781773 28 6 0 6.345939 -0.307029 0.661172 29 6 0 5.175256 0.386820 -1.344838 30 6 0 6.365638 0.248576 -0.623089 31 6 0 7.609865 0.672933 -1.200443 32 1 0 -1.538166 -2.008868 1.046715 33 1 0 -0.293327 1.071686 1.084184 34 1 0 -1.708919 0.423947 1.946060 35 1 0 -0.148199 -2.172047 -1.673100 36 1 0 -1.807152 -2.710105 -1.334725 37 1 0 -0.434970 -3.531399 -0.568713 38 1 0 -0.996032 1.174861 -1.371485 39 1 0 -2.754111 -0.000329 -2.537207 40 1 0 -5.985252 -1.232285 1.001524 41 1 0 -5.166291 -0.301460 -3.111728 42 1 0 -3.592632 2.113074 2.214365 43 1 0 3.089874 -1.315473 3.222840 44 1 0 -2.856014 4.391389 -1.191402 45 1 0 5.145778 -1.161687 2.202977 46 1 0 3.049071 0.078133 -1.331593 47 1 0 7.270714 -0.420660 1.215308 48 1 0 5.193834 0.815709 -2.340346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442572 0.000000 3 F 8.742523 4.676589 0.000000 4 O 4.605615 4.266515 6.290414 0.000000 5 N 5.066108 3.480206 6.087684 2.960152 0.000000 6 N 2.560481 5.323565 8.701109 3.096099 4.795675 7 N 5.960082 4.620162 6.403967 2.831147 1.352985 8 N 7.148122 4.672457 5.975300 4.776747 2.188824 9 N 9.352006 12.795390 15.734823 9.471093 11.019199 10 C 3.850974 2.894520 5.668666 1.404825 2.467390 11 C 2.836695 3.124033 6.368029 2.390863 3.829411 12 C 3.657728 2.930799 6.372650 2.405414 1.448595 13 C 5.008654 2.370848 4.132818 2.418723 2.855222 14 C 3.924686 4.151188 6.405997 2.812129 5.018029 15 C 1.746907 4.154143 7.832255 3.017830 4.304758 16 C 5.227065 1.353844 3.587265 3.733066 3.357169 17 C 6.243287 3.614463 3.609800 2.744714 3.627638 18 C 2.535912 6.239173 9.955442 4.363772 5.636128 19 C 6.532851 2.334024 2.342934 4.863088 4.387398 20 C 7.389356 4.108552 2.353285 4.132155 4.599854 21 C 5.930231 3.536697 5.813589 4.191243 1.341758 22 C 1.716892 5.996627 10.135656 5.113747 5.850013 23 C 7.487809 3.589079 1.339357 4.989000 4.894748 24 C 3.983821 7.610690 11.107172 5.144322 6.580224 25 C 7.092847 5.155377 6.302089 4.038595 2.088036 26 C 4.711250 8.713771 12.414754 6.525714 7.759210 27 C 4.967389 8.004215 11.026729 4.823868 6.579859 28 C 6.084898 9.978966 13.511336 7.437201 8.760322 29 C 6.286413 9.363324 12.242380 5.992575 7.731108 30 C 6.763061 10.272297 13.434843 7.210071 8.749304 31 C 8.194841 11.664084 14.694776 8.436868 9.985359 32 H 2.779299 2.382545 6.067158 3.302697 4.078061 33 H 3.339754 3.899623 7.421169 2.561751 2.075119 34 H 3.325810 2.308599 6.396116 3.350249 2.059510 35 H 4.385405 4.993773 6.960738 2.518777 5.193365 36 H 4.793111 3.972398 5.478801 3.098269 5.152579 37 H 3.834859 4.670250 7.097201 3.840667 5.928396 38 H 5.210788 4.581373 6.362364 0.972311 2.492469 39 H 6.448020 4.490701 4.494591 2.324034 3.867783 40 H 6.939660 2.571277 2.606878 5.834842 5.072049 41 H 8.342164 5.191410 2.595902 4.751919 5.411321 42 H 5.804362 3.104416 5.821530 4.844590 2.128883 43 H 2.454332 6.803655 11.093165 6.153111 6.663990 44 H 8.041761 6.158783 6.757102 4.640947 3.128745 45 H 4.446547 8.707437 12.660969 7.039551 8.054178 46 H 4.890843 7.367182 10.095578 3.866955 5.864841 47 H 6.788566 10.847615 14.509554 8.485243 9.696777 48 H 7.106886 9.825608 12.351802 6.130606 7.992973 6 7 8 9 10 6 N 0.000000 7 N 5.123123 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609351 10.661699 12.728466 0.000000 10 C 3.196928 2.982355 4.422279 10.314613 0.000000 11 C 2.488812 4.473513 5.861851 10.037634 1.558841 12 C 3.531740 2.428255 3.602864 10.315896 1.548867 13 C 4.647676 3.362985 4.198848 11.763884 1.535951 14 C 3.030246 5.405453 6.924483 10.114477 2.552522 15 C 1.295839 4.929024 6.480000 8.866220 2.545057 16 C 5.505695 4.193523 4.365736 12.868794 2.575220 17 C 5.470957 3.662099 4.526248 12.153604 2.547002 18 C 1.378657 6.015506 7.783880 6.865634 4.403989 19 C 6.838584 5.090770 4.838932 14.168410 3.864708 20 C 6.810380 4.650314 4.984046 13.510841 3.841248 21 C 6.032749 2.199831 1.321740 12.260789 3.532124 22 C 2.313047 6.492830 7.965938 7.770603 4.786522 23 C 7.377644 5.257680 5.110449 14.436931 4.329314 24 C 2.455896 6.719547 8.645133 5.390219 5.504289 25 C 6.432616 1.322165 1.354817 11.765987 4.084408 26 C 3.735008 7.950676 9.791268 4.831918 6.808007 27 C 2.834479 6.439215 8.541001 4.834573 5.528390 28 C 4.871456 8.791581 10.712864 3.509026 7.897648 29 C 4.217419 7.446961 9.579276 3.511681 6.820497 30 C 5.066253 8.568559 10.617697 2.595390 7.904923 31 C 6.467856 9.696383 11.761362 1.159592 9.225354 32 H 3.327041 4.964216 5.975479 10.936027 2.141888 33 H 2.939781 2.716215 4.201009 9.323397 2.162236 34 H 3.962260 3.304016 3.918044 10.953597 2.197180 35 H 2.797710 5.326794 7.104445 9.325278 2.824355 36 H 4.063486 5.509576 6.830668 11.073330 2.769545 37 H 3.273770 6.411339 7.882643 10.187602 3.500153 38 H 3.758165 2.000489 4.091728 9.617045 1.934367 39 H 5.238228 3.568298 4.854955 11.447887 2.707788 40 H 7.574960 5.907585 5.355672 15.011362 4.726909 41 H 7.550657 5.241613 5.596599 13.919658 4.710246 42 H 6.354530 3.227528 2.150735 12.856443 3.920756 43 H 3.355150 7.339133 8.710690 7.736969 5.802740 44 H 7.157990 2.101002 2.148895 11.966912 4.924231 45 H 4.091410 8.409862 10.102296 5.634197 7.118834 46 H 2.460308 5.628506 7.797456 5.654457 4.721715 47 H 5.835833 9.771849 11.632943 3.488635 8.887491 48 H 4.849653 7.531530 9.719663 3.493039 7.131863 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529339 0.000000 14 C 1.532049 3.908511 3.081907 0.000000 15 C 1.506993 2.891785 3.867124 2.493728 0.000000 16 C 3.173285 3.085549 1.393359 3.860564 4.490292 17 C 3.557357 3.645097 1.394742 3.617763 4.905882 18 C 3.671235 4.389553 5.883456 4.290830 2.217207 19 C 4.450869 4.387574 2.448597 4.881483 5.828536 20 C 4.735349 4.804598 2.437983 4.682944 6.160975 21 C 4.826770 2.529447 3.452163 6.031648 5.404322 22 C 3.915530 4.533668 6.174237 4.771492 2.436466 23 C 5.073162 5.078432 2.793471 5.202521 6.524795 24 C 4.936654 5.495345 7.011513 5.345915 3.583926 25 C 5.612039 3.472841 4.080559 6.529472 6.168716 26 C 6.158895 6.674329 8.317526 6.586551 4.723122 27 C 5.213671 5.677247 6.993850 5.423871 4.118814 28 C 7.350134 7.783945 9.412276 7.668357 5.971499 29 C 6.574609 6.944666 8.260492 6.690978 5.503745 30 C 7.530686 7.903303 9.389221 7.715742 6.299607 31 C 8.911124 9.225637 10.690009 9.029034 7.717007 32 H 1.093918 2.827714 2.628524 2.152571 2.111247 33 H 2.842754 1.091800 3.461440 4.175112 2.618509 34 H 2.742826 1.089183 2.866744 4.223810 3.053074 35 H 2.164460 4.178698 3.549721 1.090386 2.748402 36 H 2.171207 4.246974 2.712785 1.092624 3.446395 37 H 2.164374 4.705784 4.022896 1.092559 2.726891 38 H 3.222261 2.418966 2.721304 3.771374 3.750332 39 H 3.737034 3.885821 2.128282 3.605546 4.927421 40 H 5.167446 5.066110 3.424095 5.669114 6.472909 41 H 5.614129 5.714865 3.422368 5.378885 7.016230 42 H 4.981456 2.865658 3.744782 6.269316 5.554769 43 H 4.951056 5.404369 7.173277 5.815708 3.496371 44 H 6.468631 4.455866 4.879453 7.253583 7.021078 45 H 6.341204 6.895826 8.601048 6.865363 4.848993 46 H 4.563305 5.029662 6.129366 4.699282 3.712495 47 H 8.288474 8.711178 10.405280 8.628037 6.867637 48 H 7.039480 7.344225 8.494940 7.041054 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623112 6.790899 0.000000 19 C 1.383654 2.782482 7.984806 0.000000 20 C 2.755000 1.390384 8.129182 2.423695 0.000000 21 C 3.490681 4.159578 6.817243 4.214689 4.792320 22 C 6.646185 7.273233 1.367401 8.000533 8.541754 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890286 7.761978 1.475671 9.244412 9.134904 25 C 4.665216 4.190977 7.298560 5.279369 4.852655 26 C 9.114747 9.126638 2.510811 10.480579 10.494030 27 C 8.058035 7.516578 2.481969 9.365527 8.895308 28 C 10.301120 10.112673 3.780918 11.659918 11.493265 29 C 9.374982 8.680440 3.761655 10.664442 10.047813 30 C 10.420042 9.915757 4.270280 11.745834 11.293758 31 C 11.766776 11.134288 5.706053 13.077635 12.501968 32 H 2.754566 3.834620 4.311216 3.979146 4.803581 33 H 4.136554 4.474145 3.595234 5.461189 5.726723 34 H 2.925495 4.168547 4.665085 4.208020 5.167764 35 H 4.584824 3.832154 4.099934 5.608330 4.993931 36 H 3.407897 2.989442 5.353591 4.192793 3.844904 37 H 4.580495 4.618216 4.323653 5.546459 5.574693 38 H 4.000064 2.889843 4.899328 5.051150 4.203174 39 H 3.348824 1.083062 6.578920 3.865485 2.147319 40 H 2.151812 3.864815 8.640082 1.082384 3.408773 41 H 3.837999 2.163553 8.897062 3.398391 1.083083 42 H 3.387739 4.640334 7.064595 4.038703 5.153812 43 H 7.562252 8.310137 2.211255 8.906115 9.565540 44 H 5.550451 4.731384 8.028752 6.047090 5.284477 45 H 9.255551 9.529860 2.741097 10.621660 10.869810 46 H 7.277470 6.543023 2.667870 8.542941 7.913535 47 H 11.242541 11.148986 4.656681 12.608938 12.527304 48 H 9.698954 8.749907 4.629152 10.934653 10.085177 21 22 23 24 25 21 C 0.000000 22 C 6.866341 0.000000 23 C 4.793828 8.835359 0.000000 24 C 7.815567 2.539696 9.776171 0.000000 25 C 2.088441 7.703339 5.338667 7.996086 0.000000 26 C 8.937169 3.036214 11.083957 1.399896 9.193751 27 C 7.882917 3.763272 9.709781 1.399801 7.701633 28 C 9.963316 4.416398 12.180084 2.421225 10.007225 29 C 9.026261 4.946949 10.938693 2.420743 8.650915 30 C 10.005122 5.212047 12.116550 2.794831 9.762549 31 C 11.234803 6.624044 13.387467 4.230629 10.839733 32 H 4.831027 4.224208 4.836049 5.693069 5.969564 33 H 3.243696 3.828588 6.113500 4.583743 3.882207 34 H 2.647360 4.487382 5.156653 5.919564 4.135014 35 H 6.336091 4.873694 5.751217 4.903351 6.507534 36 H 6.022365 5.793515 4.350066 6.404955 6.493090 37 H 6.910315 4.663007 5.961809 5.391747 7.550948 38 H 3.710487 5.645955 5.099941 5.567246 3.194685 39 H 4.616672 7.252113 3.371122 7.379512 4.215817 40 H 4.696490 8.505567 2.160668 9.964112 6.001080 41 H 5.604472 9.412640 2.142998 9.806267 5.337834 42 H 1.080399 6.909077 4.871707 8.183187 3.147900 43 H 7.603248 1.079780 9.804576 2.944167 8.505551 44 H 3.132249 8.544200 5.901849 8.590481 1.080246 45 H 9.154346 2.749589 11.339728 2.161278 9.635692 46 H 7.196571 4.020900 8.792416 2.144873 6.898385 47 H 10.862895 5.081891 13.177282 3.404603 10.968142 48 H 9.294977 5.885243 11.078778 3.404178 8.681372 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518570 8.387754 33 H 5.724578 4.787540 6.794089 6.022839 6.923446 34 H 6.984890 6.322546 8.189383 7.630416 8.475243 35 H 6.201055 4.735791 7.148492 5.915634 7.027944 36 H 7.666694 6.401565 8.731052 7.638394 8.720935 37 H 6.497533 5.640438 7.608542 6.886904 7.780709 38 H 6.924783 5.149660 7.760943 6.221457 7.457365 39 H 8.772256 6.956554 9.650627 8.027858 9.321782 40 H 11.142463 10.192733 12.370538 11.518848 12.544991 41 H 11.187959 9.439830 12.114712 10.513954 11.810218 42 H 9.237036 8.417110 10.346231 9.618926 10.521152 43 H 2.934377 4.300242 4.263925 5.301914 5.288482 44 H 9.791051 8.146043 10.496814 8.975601 10.125450 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236442 3.322776 0.000000 34 H 9.838811 2.599340 1.779409 0.000000 35 H 8.276767 3.058763 4.259751 4.719465 0.000000 36 H 10.007157 2.497067 4.737586 4.538224 1.776550 37 H 9.099168 2.478860 4.892905 4.857138 1.774753 38 H 8.622219 4.034568 2.556316 3.475368 3.465773 39 H 10.471496 4.284536 4.507676 4.622999 3.500546 40 H 13.903443 4.514609 6.141101 4.682124 6.489064 41 H 12.955023 5.776780 6.575484 6.169349 5.545268 42 H 11.799613 4.751278 3.639672 2.544310 6.733406 43 H 6.629443 5.160918 4.660303 5.261574 5.932036 44 H 11.106828 6.907183 4.771382 5.186530 7.116388 45 H 4.584848 6.835918 5.985275 7.040391 6.638598 46 H 4.601286 5.572672 4.242022 5.788011 3.924598 47 H 2.673355 8.952497 7.710967 9.048821 8.151719 48 H 2.675251 8.047997 6.473165 8.134786 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968907 4.807090 0.000000 39 H 3.112166 4.660669 2.414709 0.000000 40 H 5.009843 6.209444 6.026428 4.947787 0.000000 41 H 4.499236 6.267761 4.753844 2.497872 4.296042 42 H 6.248762 7.041052 4.525582 5.267544 4.288012 43 H 6.833539 5.631228 6.633567 8.310229 9.343398 44 H 7.179963 8.307813 3.719948 4.594427 6.799027 45 H 7.953375 6.666524 7.480513 9.285814 11.195906 46 H 5.599748 5.074372 4.191332 5.927612 9.422294 47 H 9.703189 8.499235 8.807740 10.712384 13.282510 48 H 7.902939 7.329357 6.275518 7.992153 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055877 0.000000 43 H 10.455584 7.578116 0.000000 44 H 5.572061 4.163240 9.349192 0.000000 45 H 11.632921 9.331881 2.300111 10.314414 0.000000 46 H 8.414579 7.799168 4.763052 7.313950 4.292613 47 H 13.168772 11.199563 4.723377 11.467288 2.457634 48 H 10.448698 9.981509 6.318039 8.882883 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832943 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7510441319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7088699589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000002 -0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2527 2085. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000070 -0.000001955 -0.000001442 2 9 0.000000005 -0.000001121 -0.000000580 3 9 -0.000000032 0.000000924 -0.000000219 4 8 0.000000203 0.000001041 0.000000360 5 7 -0.000000118 -0.000000586 0.000001172 6 7 0.000000252 0.000000098 -0.000000580 7 7 0.000000075 0.000000092 0.000001669 8 7 -0.000000080 -0.000000733 0.000002489 9 7 -0.000000096 0.000001090 0.000000412 10 6 -0.000000187 -0.000000078 0.000000069 11 6 -0.000000160 0.000000130 -0.000001197 12 6 0.000000090 -0.000000688 0.000000686 13 6 -0.000000029 0.000000420 -0.000000344 14 6 0.000000005 0.000000460 -0.000001686 15 6 0.000000094 -0.000000819 -0.000000445 16 6 -0.000000086 -0.000000536 0.000000106 17 6 0.000000095 0.000001143 0.000000195 18 6 -0.000000115 -0.000001216 -0.000000981 19 6 0.000000239 -0.000000106 -0.000000283 20 6 -0.000000327 0.000001327 0.000000014 21 6 0.000000346 -0.000000628 0.000002278 22 6 0.000000135 -0.000001254 -0.000000739 23 6 -0.000000030 0.000000730 -0.000000520 24 6 0.000000137 -0.000000388 -0.000000493 25 6 0.000000004 0.000000282 0.000002864 26 6 0.000000127 -0.000000734 -0.000000667 27 6 -0.000000086 0.000000542 -0.000000166 28 6 -0.000000134 -0.000000482 -0.000000354 29 6 0.000000006 0.000000841 0.000000260 30 6 0.000000038 0.000000454 -0.000000176 31 6 -0.000000094 0.000000840 0.000000258 32 1 0.000000063 -0.000000755 -0.000001221 33 1 0.000000011 -0.000000698 0.000000734 34 1 0.000000059 -0.000001309 0.000000448 35 1 -0.000000047 0.000001136 -0.000001342 36 1 -0.000000040 0.000000870 -0.000001645 37 1 -0.000000013 0.000000388 -0.000002265 38 1 -0.000000134 0.000000878 0.000000900 39 1 -0.000000183 0.000001611 0.000000139 40 1 0.000000009 -0.000000680 -0.000000534 41 1 -0.000000110 0.000002049 0.000000083 42 1 0.000000025 -0.000001415 0.000001654 43 1 0.000000118 -0.000002049 -0.000000935 44 1 -0.000000101 0.000000718 0.000003041 45 1 0.000000076 -0.000001503 -0.000000912 46 1 -0.000000061 0.000000890 0.000000015 47 1 0.000000089 -0.000000819 -0.000000518 48 1 -0.000000108 0.000001596 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000107 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= 3.32D-11 DEPred=-6.28D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.46091772D-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= 3.14411412D-03 Quartic linear search produced a step of -0.68289. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87676 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.087986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717588 2.594869 2 9 0 -3.548887 -0.960045 1.777147 3 9 0 -6.994212 -0.946792 -1.385137 4 8 0 -0.814730 0.224331 -1.276503 5 7 0 -2.100903 2.015153 0.698653 6 7 0 1.550643 -1.061458 0.252434 7 7 0 -1.835325 2.723432 -0.423121 8 7 0 -3.641119 3.568939 0.632056 9 7 0 8.615212 1.015998 -1.665449 10 6 0 -1.510279 -0.227862 -0.142807 11 6 0 -0.881166 -1.590426 0.278641 12 6 0 -1.349933 0.812082 0.993764 13 6 0 -2.997592 -0.431978 -0.467433 14 6 0 -0.814171 -2.562917 -0.903284 15 6 0 0.483997 -1.421561 0.894144 16 6 0 -3.942758 -0.784146 0.493863 17 6 0 -3.470349 -0.264290 -1.768850 18 6 0 2.651111 -0.991318 1.079929 19 6 0 -5.287146 -0.962664 0.219547 20 6 0 -4.810676 -0.434016 -2.097306 21 6 0 -3.184571 2.525715 1.303059 22 6 0 2.406356 -1.310032 2.386949 23 6 0 -5.698074 -0.780124 -1.091672 24 6 0 3.944755 -0.575509 0.504436 25 6 0 -2.785577 3.642719 -0.415862 26 6 0 5.143238 -0.716549 1.213980 27 6 0 3.977275 -0.024059 -0.781756 28 6 0 6.345940 -0.307049 0.661182 29 6 0 5.175260 0.386850 -1.344813 30 6 0 6.365641 0.248584 -0.623068 31 6 0 7.609870 0.672947 -1.200413 32 1 0 -1.538170 -2.008870 1.046695 33 1 0 -0.293306 1.071694 1.084136 34 1 0 -1.708878 0.423955 1.946043 35 1 0 -0.148187 -2.172054 -1.673111 36 1 0 -1.807147 -2.710101 -1.334750 37 1 0 -0.434976 -3.531404 -0.568727 38 1 0 -0.996056 1.174847 -1.371527 39 1 0 -2.754125 -0.000367 -2.537220 40 1 0 -5.985246 -1.232239 1.001558 41 1 0 -5.166311 -0.301494 -3.111717 42 1 0 -3.592560 2.113101 2.214408 43 1 0 3.089863 -1.315477 3.222839 44 1 0 -2.856083 4.391354 -1.191430 45 1 0 5.145774 -1.161736 2.202968 46 1 0 3.049073 0.078175 -1.331574 47 1 0 7.270715 -0.420698 1.215314 48 1 0 5.193840 0.815761 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442555 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605627 4.266514 6.290416 0.000000 5 N 5.066110 3.480173 6.087674 2.960157 0.000000 6 N 2.560480 5.323556 8.701112 3.096110 4.795669 7 N 5.960104 4.620116 6.403916 2.831145 1.352985 8 N 7.148114 4.672412 5.975294 4.776764 2.188824 9 N 9.352005 12.795371 15.734841 9.471104 11.019184 10 C 3.850976 2.894519 5.668666 1.404825 2.467390 11 C 2.836695 3.124042 6.368027 2.390864 3.829409 12 C 3.657731 2.930788 6.372652 2.405412 1.448594 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924683 4.151215 6.406009 2.812124 5.018028 15 C 1.746906 4.154136 7.832250 3.017841 4.304757 16 C 5.227051 1.353844 3.587265 3.733066 3.357148 17 C 6.243280 3.614462 3.609800 2.744716 3.627646 18 C 2.535912 6.239156 9.955440 4.363786 5.636122 19 C 6.532833 2.334024 2.342933 4.863088 4.387378 20 C 7.389345 4.108552 2.353285 4.132157 4.599857 21 C 5.930214 3.536666 5.813611 4.191260 1.341758 22 C 1.716892 5.996605 10.135643 5.113761 5.850007 23 C 7.487794 3.589080 1.339356 4.989001 4.894739 24 C 3.983820 7.610673 11.107175 5.144336 6.580216 25 C 7.092859 5.155324 6.302041 4.038604 2.088036 26 C 4.711249 8.713753 12.414755 6.525730 7.759210 27 C 4.967388 8.004197 11.026742 4.823876 6.579836 28 C 6.084898 9.978947 13.511342 7.437216 8.760319 29 C 6.286412 9.363306 12.242397 5.992584 7.731085 30 C 6.763060 10.272278 13.434856 7.210083 8.749291 31 C 8.194840 11.664064 14.694792 8.436880 9.985344 32 H 2.779298 2.382557 6.067143 3.302696 4.078058 33 H 3.339780 3.899620 7.421169 2.561743 2.075120 34 H 3.325790 2.308595 6.396129 3.350247 2.059509 35 H 4.385399 4.993797 6.960765 2.518777 5.193368 36 H 4.793111 3.972437 5.478818 3.098253 5.152577 37 H 3.834855 4.670273 7.097205 3.840665 5.928395 38 H 5.210815 4.581359 6.362343 0.972311 2.492478 39 H 6.448018 4.490700 4.494592 2.324037 3.867802 40 H 6.939640 2.571278 2.606877 5.834843 5.072023 41 H 8.342153 5.191410 2.595902 4.751922 5.411331 42 H 5.804326 3.104405 5.821590 4.844610 2.128883 43 H 2.454333 6.803628 11.093149 6.153124 6.663983 44 H 8.041780 6.158725 6.757029 4.640952 3.128744 45 H 4.446547 8.707419 12.660963 7.039568 8.054187 46 H 4.890842 7.367165 10.095593 3.866959 5.864807 47 H 6.788565 10.847596 14.509558 8.485260 9.696780 48 H 7.106885 9.825590 12.351824 6.130611 7.992942 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.967000 2.255920 0.000000 9 N 7.609351 10.661727 12.728459 0.000000 10 C 3.196927 2.982343 4.422284 10.314610 0.000000 11 C 2.488813 4.473507 5.861851 10.037635 1.558840 12 C 3.531723 2.428256 3.602863 10.315867 1.548867 13 C 4.647677 3.362951 4.198850 11.763889 1.535951 14 C 3.030249 5.405441 6.924490 10.114484 2.552523 15 C 1.295839 4.929037 6.479997 8.866220 2.545058 16 C 5.505693 4.193475 4.365711 12.868790 2.575220 17 C 5.470963 3.662072 4.526274 12.153625 2.547002 18 C 1.378657 6.015532 7.783873 6.865633 4.403988 19 C 6.838582 5.090717 4.838905 14.168411 3.864707 20 C 6.810385 4.650278 4.984068 13.510866 3.841248 21 C 6.032734 2.199831 1.321740 12.260757 3.532135 22 C 2.313047 6.492856 7.965925 7.770600 4.786521 23 C 7.377646 5.257632 5.110446 14.436946 4.329314 24 C 2.455896 6.719575 8.645127 5.390218 5.504287 25 C 6.432629 1.322165 1.354817 11.766015 4.084403 26 C 3.735006 7.950717 9.791270 4.831918 6.808008 27 C 2.834482 6.439227 8.540985 4.834573 5.528385 28 C 4.871455 8.791622 10.712865 3.509025 7.897648 29 C 4.217421 7.446974 9.579261 3.511681 6.820493 30 C 5.066253 8.568588 10.617690 2.595390 7.904921 31 C 6.467856 9.696411 11.761355 1.159592 9.225351 32 H 3.327041 4.964206 5.975472 10.936028 2.141887 33 H 2.939764 2.716226 4.201007 9.323358 2.162235 34 H 3.962227 3.304016 3.918041 10.953549 2.197181 35 H 2.797709 5.326789 7.104461 9.325282 2.824359 36 H 4.063487 5.509550 6.830675 11.073334 2.769542 37 H 3.273778 6.411330 7.882646 10.187618 3.500153 38 H 3.758189 2.000490 4.091745 9.617073 1.934365 39 H 5.238236 3.568289 4.854999 11.447917 2.707789 40 H 7.574957 5.907528 5.355630 15.011357 4.726909 41 H 7.550665 5.241583 5.596633 13.919693 4.710246 42 H 6.354503 3.227528 2.150735 12.856384 3.920774 43 H 3.355149 7.339161 8.710671 7.736965 5.802739 44 H 7.158012 2.101002 2.148895 11.966968 4.924221 45 H 4.091406 8.409912 10.102304 5.634196 7.118836 46 H 2.460312 5.628500 7.797432 5.654457 4.721707 47 H 5.835832 9.771898 11.632949 3.488634 8.887493 48 H 4.849656 7.531532 9.719642 3.493039 7.131857 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493728 0.000000 16 C 3.173288 3.085545 1.393359 3.860584 4.490288 17 C 3.557349 3.645103 1.394742 3.617758 4.905881 18 C 3.671235 4.389536 5.883454 4.290831 2.217207 19 C 4.450870 4.387572 2.448597 4.881503 5.828530 20 C 4.735342 4.804604 2.437983 4.682944 6.160973 21 C 4.826772 2.529446 3.452181 6.031660 5.404312 22 C 3.915531 4.533657 6.174231 4.771493 2.436466 23 C 5.073160 5.078434 2.793471 5.202533 6.524791 24 C 4.936654 5.495323 7.011513 5.345918 3.583926 25 C 5.612034 3.472841 4.080535 6.529467 6.168725 26 C 6.158893 6.674315 8.317527 6.586548 4.723121 27 C 5.213673 5.677213 6.993852 5.423884 4.118816 28 C 7.350132 7.783928 9.412278 7.668356 5.971498 29 C 6.574611 6.944632 8.260496 6.690991 5.503747 30 C 7.530687 7.903276 9.389224 7.715747 6.299607 31 C 8.911125 9.225608 10.690013 9.029040 7.717007 32 H 1.093918 2.827721 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618514 34 H 2.742821 1.089183 2.866753 4.223810 3.053051 35 H 2.164460 4.178694 3.549737 1.090386 2.748399 36 H 2.171207 4.246975 2.712793 1.092624 3.446395 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222264 2.418972 2.721290 3.771367 3.750354 39 H 3.737023 3.885830 2.128281 3.605528 4.927422 40 H 5.167450 5.066106 3.424095 5.669139 6.472903 41 H 5.614121 5.714873 3.422368 5.378879 7.016228 42 H 4.981462 2.865658 3.744821 6.269337 5.554750 43 H 4.951057 5.404357 7.173269 5.815710 3.496371 44 H 6.468624 4.455866 4.879418 7.253573 7.021092 45 H 6.341200 6.895821 8.601047 6.865352 4.848989 46 H 4.563310 5.029619 6.129368 4.699303 3.712498 47 H 8.288472 8.711165 10.405282 8.628032 6.867635 48 H 7.039484 7.344184 8.494945 7.041073 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490677 4.159619 6.817220 4.214690 4.792360 22 C 6.646171 7.273232 1.367401 8.000517 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890280 7.761988 1.475671 9.244407 9.134914 25 C 4.665169 4.190968 7.298579 5.279314 4.852634 26 C 9.114739 9.126648 2.510810 10.480572 10.494039 27 C 8.058031 7.516593 2.481969 9.365526 8.895325 28 C 10.301113 10.112686 3.780917 11.659913 11.493279 29 C 9.374978 8.680458 3.761655 10.664444 10.047835 30 C 10.420037 9.915773 4.270280 11.745832 11.293777 31 C 11.766772 11.134307 5.706052 13.077635 12.501990 32 H 2.754563 3.834602 4.311216 3.979139 4.803562 33 H 4.136553 4.474147 3.595222 5.461188 5.726724 34 H 2.925501 4.168560 4.665046 4.208028 5.167779 35 H 4.584848 3.832165 4.099931 5.608358 4.993948 36 H 3.407926 2.989428 5.353592 4.192823 3.844898 37 H 4.580509 4.618205 4.323660 5.546472 5.574685 38 H 4.000048 2.889828 4.899360 5.051131 4.203156 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387765 4.640395 7.064551 4.038741 5.153881 43 H 7.562234 8.310135 2.211255 8.906095 9.565534 44 H 5.550394 4.731359 8.028786 6.047019 5.284434 45 H 9.255541 9.529865 2.741096 10.621649 10.869813 46 H 7.277467 6.543039 2.667870 8.542943 7.913554 47 H 11.242534 11.148998 4.656681 12.608932 12.527316 48 H 9.698952 8.749928 4.629152 10.934658 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 4.793851 8.835348 0.000000 24 C 7.815541 2.539695 9.776174 0.000000 25 C 2.088440 7.703354 5.338624 7.996109 0.000000 26 C 8.937148 3.036215 11.083958 1.399895 9.193786 27 C 7.882883 3.763270 9.709791 1.399801 7.701643 28 C 9.963292 4.416398 12.180088 2.421224 10.007262 29 C 9.026225 4.946947 10.938706 2.420743 8.650928 30 C 10.005091 5.212046 12.116561 2.794831 9.762575 31 C 11.234771 6.624042 13.387480 4.230629 10.839760 32 H 4.831027 4.224209 4.836034 5.693069 5.969552 33 H 3.243689 3.828592 6.113500 4.583720 3.882213 34 H 2.647356 4.487345 5.156665 5.919521 4.135012 35 H 6.336107 4.873691 5.751241 4.903350 6.507541 36 H 6.022384 5.793517 4.350081 6.404956 6.493074 37 H 6.910322 4.663012 5.961812 5.391757 7.550943 38 H 3.710506 5.645987 5.099921 5.567279 3.194695 39 H 4.616722 7.252119 3.371122 7.379529 4.215830 40 H 4.696478 8.505547 2.160668 9.964103 6.001015 41 H 5.604521 9.412639 2.142998 9.806283 5.337823 42 H 1.080399 6.909023 4.871766 8.183138 3.147900 43 H 7.603212 1.079780 9.804562 2.944166 8.505566 44 H 3.132249 8.544229 5.901784 8.590522 1.080246 45 H 9.154331 2.749592 11.339723 2.161278 9.635735 46 H 7.196531 4.020897 8.792429 2.144873 6.898380 47 H 10.862875 5.081892 13.177285 3.404603 10.968186 48 H 9.294937 5.885240 11.078796 3.404178 8.681376 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724568 4.787493 6.794071 6.022791 6.923412 34 H 6.984853 6.322495 8.189343 7.630365 8.475196 35 H 6.201046 4.735803 7.148486 5.915645 7.027947 36 H 7.666689 6.401574 8.731049 7.638404 8.720938 37 H 6.497533 5.640462 7.608546 6.886928 7.780724 38 H 6.924822 5.149682 7.760981 6.221479 7.457395 39 H 8.772273 6.956576 9.650648 8.027884 9.321807 40 H 11.142451 10.192729 12.370528 11.518845 12.544985 41 H 11.187973 9.439854 12.114732 10.513984 11.810245 42 H 9.236987 8.417057 10.346178 9.618870 10.521096 43 H 2.934379 4.300238 4.263925 5.301909 5.288479 44 H 9.791108 8.146071 10.496875 8.975636 10.125501 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236404 3.322794 0.000000 34 H 9.838763 2.599346 1.779409 0.000000 35 H 8.276770 3.058763 4.259738 4.719459 0.000000 36 H 10.007161 2.497069 4.737583 4.538233 1.776550 37 H 9.099184 2.478858 4.892907 4.857135 1.774753 38 H 8.622248 4.034567 2.556321 3.475374 3.465772 39 H 10.471524 4.284516 4.507678 4.623012 3.500546 40 H 13.903438 4.514607 6.141100 4.682130 6.489095 41 H 12.955054 5.776758 6.575486 6.169364 5.545282 42 H 11.799554 4.751285 3.639659 2.544305 6.733428 43 H 6.629439 5.160919 4.660307 5.261535 5.932034 44 H 11.106881 6.907167 4.771391 5.186528 7.116392 45 H 4.584848 6.835914 5.985281 7.040361 6.638582 46 H 4.601286 5.572676 4.241960 5.787956 3.924621 47 H 2.673354 8.952495 7.710956 9.048784 8.151709 48 H 2.675251 8.048000 6.473106 8.134732 6.157065 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807088 0.000000 39 H 3.112132 4.660648 2.414699 0.000000 40 H 5.009882 6.209464 6.026409 4.947787 0.000000 41 H 4.499221 6.267747 4.753827 2.497872 4.296041 42 H 6.248799 7.041066 4.525602 5.267607 4.288036 43 H 6.833542 5.631234 6.633600 8.310234 9.343372 44 H 7.179935 8.307804 3.719953 4.594427 6.798945 45 H 7.953364 6.666514 7.480556 9.285827 11.195891 46 H 5.599764 5.074406 4.191343 5.927635 9.422293 47 H 9.703183 8.499234 8.807781 10.712404 13.282499 48 H 7.902953 7.329388 6.275532 7.992182 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055954 0.000000 43 H 10.455581 7.578050 0.000000 44 H 5.572027 4.163240 9.349222 0.000000 45 H 11.632928 9.331836 2.300119 10.314478 0.000000 46 H 8.414606 7.799115 4.763046 7.313960 4.292612 47 H 13.168790 11.199511 4.723379 11.467357 2.457635 48 H 10.448734 9.981451 6.318033 8.882907 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7519163880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7097421865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2497 970. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000062 -0.000001510 -0.000001061 2 9 0.000000058 -0.000001188 -0.000000473 3 9 -0.000000106 0.000000923 -0.000000293 4 8 -0.000000064 0.000000834 0.000000243 5 7 0.000000056 -0.000000473 0.000001608 6 7 0.000000015 -0.000000329 -0.000000750 7 7 -0.000000018 0.000000278 0.000001934 8 7 0.000000064 -0.000000425 0.000002592 9 7 -0.000000118 0.000001195 0.000000451 10 6 -0.000000036 0.000000065 0.000000029 11 6 0.000000059 -0.000000211 -0.000001068 12 6 -0.000000006 -0.000000758 0.000000625 13 6 -0.000000025 0.000000226 -0.000000074 14 6 -0.000000056 0.000000604 -0.000001612 15 6 0.000000107 -0.000000606 -0.000000892 16 6 0.000000063 -0.000000428 -0.000000206 17 6 -0.000000062 0.000001215 0.000000038 18 6 -0.000000018 -0.000000554 -0.000000678 19 6 -0.000000048 -0.000000145 -0.000000450 20 6 -0.000000164 0.000001368 -0.000000040 21 6 -0.000000008 -0.000000953 0.000001739 22 6 0.000000142 -0.000001816 -0.000000937 23 6 0.000000071 0.000000691 -0.000000157 24 6 0.000000050 -0.000000361 -0.000000477 25 6 -0.000000042 0.000000283 0.000002621 26 6 0.000000058 -0.000000788 -0.000000638 27 6 -0.000000042 0.000000455 -0.000000142 28 6 -0.000000028 -0.000000381 -0.000000530 29 6 0.000000062 0.000000882 0.000000184 30 6 0.000000055 0.000000463 0.000000008 31 6 -0.000000098 0.000000697 0.000000187 32 1 0.000000072 -0.000000732 -0.000001137 33 1 0.000000091 -0.000000794 0.000000744 34 1 0.000000079 -0.000001269 0.000000454 35 1 -0.000000073 0.000001101 -0.000001388 36 1 -0.000000055 0.000000848 -0.000001658 37 1 0.000000009 0.000000369 -0.000002287 38 1 -0.000000013 0.000000897 0.000000979 39 1 -0.000000093 0.000001663 0.000000144 40 1 0.000000071 -0.000000694 -0.000000514 41 1 -0.000000114 0.000002059 0.000000080 42 1 0.000000069 -0.000001489 0.000001608 43 1 0.000000136 -0.000002173 -0.000000940 44 1 -0.000000075 0.000000788 0.000003123 45 1 0.000000081 -0.000001469 -0.000000889 46 1 -0.000000086 0.000000873 -0.000000021 47 1 0.000000036 -0.000000789 -0.000000485 48 1 -0.000000118 0.000001558 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000060 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= -3.18D-11 DEPred=-6.09D-11 R= 5.23D-01 Trust test= 5.23D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.55780153D-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= 3.14411412D-03 Quartic linear search produced a step of -0.25041. Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 -0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 -0.00000 0.00000 -0.00000 2.00312 A46 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 0.00000 2.12099 A53 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 0.00000 -0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 0.00000 2.10081 A71 2.07498 0.00000 -0.00000 0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 -0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 -0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A78 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 -0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 -0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82996 0.00000 0.00001 0.00000 0.00001 -2.82994 D6 -0.74461 0.00000 0.00001 0.00000 0.00001 -0.74460 D7 1.37091 -0.00000 0.00001 0.00000 0.00001 1.37092 D8 3.03571 0.00000 -0.00000 -0.00000 -0.00000 3.03571 D9 0.01153 0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 -0.00001 -0.00000 -0.00001 -1.03268 D11 1.05083 -0.00000 -0.00001 -0.00000 -0.00001 1.05082 D12 3.11659 -0.00000 -0.00001 -0.00000 -0.00001 3.11658 D13 1.96418 -0.00000 -0.00001 -0.00000 -0.00001 1.96417 D14 -2.23550 -0.00000 -0.00001 -0.00000 -0.00001 -2.23551 D15 -0.16974 -0.00000 -0.00001 -0.00000 -0.00001 -0.16976 D16 -0.01783 -0.00000 -0.00000 0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 -0.00000 -0.00000 3.12836 D18 -3.02675 -0.00000 0.00000 0.00000 0.00000 -3.02674 D19 0.11944 -0.00000 0.00000 0.00000 0.00000 0.11945 D20 -0.00581 -0.00000 -0.00000 0.00000 -0.00000 -0.00581 D21 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D22 0.00110 0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 0.00000 -0.00000 0.00001 0.00001 -3.12670 D24 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 -0.00000 -0.00000 0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 -0.00000 -0.00000 0.00000 -0.00000 -0.90487 D31 1.26215 -0.00000 -0.00000 0.00000 -0.00000 1.26214 D32 -2.97465 -0.00000 -0.00000 0.00000 -0.00000 -2.97465 D33 -2.97529 -0.00000 -0.00000 0.00000 -0.00000 -2.97529 D34 -0.80828 0.00000 -0.00000 0.00000 -0.00000 -0.80828 D35 1.23812 -0.00000 -0.00000 0.00000 -0.00000 1.23811 D36 1.19094 0.00000 -0.00000 0.00000 -0.00000 1.19094 D37 -2.92523 0.00000 -0.00000 0.00000 -0.00000 -2.92524 D38 -0.87884 -0.00000 -0.00000 0.00000 -0.00000 -0.87884 D39 1.23647 -0.00000 -0.00000 -0.00000 -0.00000 1.23647 D40 -0.84736 -0.00000 -0.00000 -0.00000 -0.00000 -0.84736 D41 -2.95359 -0.00000 -0.00000 -0.00000 -0.00000 -2.95360 D42 -2.99251 -0.00000 -0.00000 -0.00000 -0.00001 -2.99251 D43 1.20685 -0.00000 -0.00000 -0.00000 -0.00000 1.20685 D44 -0.89938 -0.00000 -0.00000 -0.00000 -0.00001 -0.89939 D45 -0.88366 0.00000 -0.00000 -0.00000 -0.00000 -0.88366 D46 -2.96748 0.00000 -0.00000 -0.00000 -0.00000 -2.96749 D47 1.20947 0.00000 -0.00000 -0.00000 -0.00000 1.20946 D48 -3.05924 0.00000 -0.00000 -0.00000 -0.00000 -3.05924 D49 0.07891 -0.00000 -0.00000 -0.00000 -0.00001 0.07890 D50 1.16215 -0.00000 -0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 -0.00000 -0.00000 -0.00000 -0.00001 -1.98289 D52 -0.95619 -0.00000 -0.00000 -0.00000 -0.00000 -0.95619 D53 2.18196 -0.00000 -0.00000 -0.00001 -0.00001 2.18195 D54 1.11775 -0.00000 -0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 -0.00000 -0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 -0.00000 -0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 0.00000 -0.00000 -0.00000 -0.00000 -1.06822 D58 3.11360 0.00000 -0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 0.00000 -0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 -0.00000 -0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 -0.00000 -0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 -0.00000 -0.00000 -0.00000 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0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 -0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 -0.00001 -0.00001 3.13061 D88 0.00369 -0.00000 -0.00000 -0.00000 -0.00000 0.00369 D89 -2.93289 -0.00000 -0.00000 -0.00000 -0.00001 -2.93289 D90 0.21054 -0.00000 -0.00000 -0.00000 -0.00001 0.21053 D91 0.22429 -0.00000 -0.00001 -0.00000 -0.00001 0.22428 D92 -2.91547 -0.00000 -0.00001 0.00000 -0.00000 -2.91548 D93 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 -0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 -0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 -0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00001 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00097 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=-1.452697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717595 2.594871 2 9 0 -3.548887 -0.960058 1.777147 3 9 0 -6.994216 -0.946765 -1.385133 4 8 0 -0.814727 0.224319 -1.276499 5 7 0 -2.100892 2.015148 0.698650 6 7 0 1.550642 -1.061472 0.252434 7 7 0 -1.835298 2.723427 -0.423120 8 7 0 -3.641103 3.568938 0.632036 9 7 0 8.615196 1.016039 -1.665444 10 6 0 -1.510278 -0.227872 -0.142804 11 6 0 -0.881168 -1.590437 0.278645 12 6 0 -1.349931 0.812073 0.993767 13 6 0 -2.997592 -0.431981 -0.467430 14 6 0 -0.814177 -2.562929 -0.903280 15 6 0 0.483996 -1.421573 0.894145 16 6 0 -3.942759 -0.784150 0.493864 17 6 0 -3.470349 -0.264282 -1.768846 18 6 0 2.651109 -0.991328 1.079927 19 6 0 -5.287148 -0.962659 0.219549 20 6 0 -4.810678 -0.433999 -2.097301 21 6 0 -3.184566 2.525712 1.303043 22 6 0 2.406357 -1.310043 2.386947 23 6 0 -5.698076 -0.780108 -1.091668 24 6 0 3.944752 -0.575514 0.504433 25 6 0 -2.785548 3.642717 -0.415871 26 6 0 5.143235 -0.716540 1.213980 27 6 0 3.977269 -0.024069 -0.781761 28 6 0 6.345934 -0.307031 0.661182 29 6 0 5.175251 0.386851 -1.344816 30 6 0 6.365632 0.248599 -0.623068 31 6 0 7.609858 0.672975 -1.200411 32 1 0 -1.538171 -2.008879 1.046700 33 1 0 -0.293302 1.071679 1.084142 34 1 0 -1.708882 0.423949 1.946045 35 1 0 -0.148197 -2.172066 -1.673111 36 1 0 -1.807155 -2.710114 -1.334741 37 1 0 -0.434981 -3.531415 -0.568724 38 1 0 -0.996041 1.174838 -1.371517 39 1 0 -2.754125 -0.000358 -2.537215 40 1 0 -5.985248 -1.232234 1.001559 41 1 0 -5.166314 -0.301467 -3.111711 42 1 0 -3.592568 2.113097 2.214386 43 1 0 3.089864 -1.315485 3.222838 44 1 0 -2.856042 4.391353 -1.191439 45 1 0 5.145774 -1.161723 2.202970 46 1 0 3.049067 0.078156 -1.331580 47 1 0 7.270708 -0.420669 1.215318 48 1 0 5.193828 0.815760 -2.340315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742511 4.676589 0.000000 4 O 4.605623 4.266514 6.290416 0.000000 5 N 5.066107 3.480185 6.087668 2.960153 0.000000 6 N 2.560480 5.323554 8.701114 3.096104 4.795665 7 N 5.960094 4.620132 6.403922 2.831141 1.352985 8 N 7.148115 4.672428 5.975274 4.776754 2.188824 9 N 9.352004 12.795363 15.734832 9.471090 11.019152 10 C 3.850974 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124038 6.368032 2.390864 3.829409 12 C 3.657728 2.930792 6.372647 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418724 2.855215 14 C 3.924685 4.151208 6.406017 2.812125 5.018027 15 C 1.746906 4.154135 7.832255 3.017837 4.304755 16 C 5.227052 1.353844 3.587265 3.733066 3.357153 17 C 6.243282 3.614463 3.609800 2.744717 3.627637 18 C 2.535912 6.239155 9.955441 4.363779 5.636115 19 C 6.532836 2.334024 2.342933 4.863089 4.387379 20 C 7.389349 4.108552 2.353285 4.132157 4.599848 21 C 5.930217 3.536678 5.813589 4.191251 1.341758 22 C 1.716892 5.996606 10.135647 5.113755 5.850003 23 C 7.487798 3.589080 1.339357 4.989002 4.894734 24 C 3.983820 7.610671 11.107174 5.144326 6.580202 25 C 7.092853 5.155342 6.302040 4.038596 2.088036 26 C 4.711250 8.713751 12.414754 6.525719 7.759192 27 C 4.967388 8.004193 11.026736 4.823866 6.579822 28 C 6.084898 9.978943 13.511339 7.437204 8.760296 29 C 6.286411 9.363301 12.242389 5.992572 7.731065 30 C 6.763060 10.272273 13.434850 7.210071 8.749267 31 C 8.194839 11.664058 14.694784 8.436866 9.985316 32 H 2.779298 2.382553 6.067151 3.302696 4.078061 33 H 3.339770 3.899621 7.421165 2.561744 2.075120 34 H 3.325794 2.308597 6.396121 3.350247 2.059509 35 H 4.385402 4.993790 6.960766 2.518774 5.193363 36 H 4.793111 3.972427 5.478827 3.098258 5.152578 37 H 3.834857 4.670268 7.097219 3.840664 5.928394 38 H 5.210804 4.581363 6.362349 0.972311 2.492471 39 H 6.448020 4.490700 4.494592 2.324037 3.867790 40 H 6.939643 2.571278 2.606878 5.834843 5.072027 41 H 8.342158 5.191410 2.595902 4.751922 5.411318 42 H 5.804337 3.104411 5.821555 4.844602 2.128883 43 H 2.454333 6.803629 11.093152 6.153118 6.663977 44 H 8.041772 6.158744 6.757033 4.640945 3.128744 45 H 4.446548 8.707418 12.660965 7.039559 8.054170 46 H 4.890841 7.367162 10.095587 3.866949 5.864798 47 H 6.788566 10.847592 14.509556 8.485248 9.696755 48 H 7.106884 9.825584 12.351814 6.130599 7.992921 6 7 8 9 10 6 N 0.000000 7 N 5.123126 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609352 10.661678 12.728416 0.000000 10 C 3.196925 2.982345 4.422279 10.314600 0.000000 11 C 2.488813 4.473507 5.861849 10.037636 1.558840 12 C 3.531723 2.428256 3.602863 10.315850 1.548867 13 C 4.647676 3.362959 4.198843 11.763879 1.535951 14 C 3.030250 5.405441 6.924485 10.114494 2.552522 15 C 1.295839 4.929030 6.479996 8.866221 2.545057 16 C 5.505692 4.193489 4.365714 12.868781 2.575219 17 C 5.470963 3.662073 4.526253 12.153614 2.547002 18 C 1.378657 6.015514 7.783866 6.865633 4.403985 19 C 6.838583 5.090729 4.838902 14.168402 3.864707 20 C 6.810386 4.650280 4.984043 13.510855 3.841248 21 C 6.032733 2.199831 1.321740 12.260727 3.532129 22 C 2.313047 6.492842 7.965923 7.770600 4.786519 23 C 7.377647 5.257639 5.110429 14.436936 4.329314 24 C 2.455896 6.719549 8.645112 5.390219 5.504282 25 C 6.432617 1.322165 1.354816 11.765960 4.084402 26 C 3.735007 7.950685 9.791250 4.831918 6.808002 27 C 2.834481 6.439199 8.540966 4.834573 5.528378 28 C 4.871456 8.791584 10.712838 3.509025 7.897640 29 C 4.217421 7.446940 9.579234 3.511681 6.820485 30 C 5.066253 8.568548 10.617659 2.595390 7.904912 31 C 6.467856 9.696366 11.761317 1.159592 9.225342 32 H 3.327041 4.964209 5.975475 10.936029 2.141888 33 H 2.939762 2.716223 4.201009 9.323339 2.162235 34 H 3.962233 3.304016 3.918042 10.953539 2.197181 35 H 2.797712 5.326784 7.104450 9.325296 2.824357 36 H 4.063489 5.509556 6.830671 11.073346 2.769544 37 H 3.273777 6.411329 7.882643 10.187632 3.500153 38 H 3.758177 2.000484 4.091734 9.617042 1.934366 39 H 5.238236 3.568283 4.854971 11.447904 2.707789 40 H 7.574957 5.907542 5.355634 15.011349 4.726909 41 H 7.550666 5.241580 5.596600 13.919681 4.710247 42 H 6.354506 3.227528 2.150735 12.856365 3.920767 43 H 3.355149 7.339144 8.710669 7.736963 5.802736 44 H 7.157998 2.101002 2.148895 11.966901 4.924221 45 H 4.091408 8.409881 10.102286 5.634196 7.118831 46 H 2.460311 5.628479 7.797417 5.654457 4.721702 47 H 5.835833 9.771856 11.632919 3.488634 8.887485 48 H 4.849655 7.531497 9.719613 3.493039 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891779 3.867123 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490288 17 C 3.557354 3.645099 1.394742 3.617766 4.905884 18 C 3.671235 4.389533 5.883452 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881503 5.828532 20 C 4.735348 4.804599 2.437983 4.682953 6.160976 21 C 4.826771 2.529446 3.452171 6.031656 5.404314 22 C 3.915530 4.533654 6.174231 4.771494 2.436466 23 C 5.073164 5.078429 2.793471 5.202538 6.524795 24 C 4.936654 5.495317 7.011509 5.345922 3.583926 25 C 5.612033 3.472841 4.080538 6.529465 6.168719 26 C 6.158894 6.674305 8.317523 6.586555 4.723121 27 C 5.213672 5.677207 6.993846 5.423885 4.118815 28 C 7.350134 7.783915 9.412272 7.668364 5.971498 29 C 6.574610 6.944622 8.260488 6.690995 5.503746 30 C 7.530687 7.903263 9.389216 7.715755 6.299608 31 C 8.911126 9.225593 10.690004 9.029049 7.717008 32 H 1.093918 2.827720 2.628518 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175108 2.618510 34 H 2.742824 1.089183 2.866750 4.223812 3.053057 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726891 38 H 3.222263 2.418968 2.721295 3.771368 3.750345 39 H 3.737029 3.885825 2.128282 3.605539 4.927425 40 H 5.167451 5.066105 3.424094 5.669138 6.472905 41 H 5.614128 5.714866 3.422368 5.378891 7.016233 42 H 4.981461 2.865658 3.744805 6.269331 5.554755 43 H 4.951057 5.404353 7.173268 5.815711 3.496371 44 H 6.468623 4.455866 4.879424 7.253570 7.021085 45 H 6.341202 6.895811 8.601045 6.865361 4.848991 46 H 4.563307 5.029617 6.129362 4.699300 3.712496 47 H 8.288474 8.711151 10.405276 8.628042 6.867636 48 H 7.039483 7.344174 8.494935 7.041075 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790903 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490675 4.159596 6.817218 4.214682 4.792334 22 C 6.646171 7.273232 1.367401 8.000519 8.541752 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761984 1.475671 9.244405 9.134911 25 C 4.665181 4.190959 7.298564 5.279323 4.852625 26 C 9.114736 9.126644 2.510810 10.480571 10.494036 27 C 8.058026 7.516585 2.481969 9.365521 8.895319 28 C 10.301108 10.112679 3.780917 11.659909 11.493274 29 C 9.374972 8.680449 3.761655 10.664437 10.047826 30 C 10.420030 9.915765 4.270280 11.745827 11.293769 31 C 11.766764 11.134297 5.706052 13.077628 12.501981 32 H 2.754565 3.834610 4.311216 3.979144 4.803571 33 H 4.136552 4.474144 3.595215 5.461186 5.726721 34 H 2.925497 4.168554 4.665050 4.208023 5.167771 35 H 4.584843 3.832166 4.099936 5.608354 4.993950 36 H 3.407923 2.989441 5.353594 4.192823 3.844912 37 H 4.580509 4.618216 4.323661 5.546477 5.574699 38 H 4.000053 2.889833 4.899343 5.051137 4.203162 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387753 4.640367 7.064557 4.038720 5.153847 43 H 7.562235 8.310134 2.211255 8.906097 9.565535 44 H 5.550408 4.731354 8.028766 6.047033 5.284430 45 H 9.255540 9.529864 2.741096 10.621650 10.869813 46 H 7.277461 6.543031 2.667870 8.542937 7.913547 47 H 11.242529 11.148992 4.656681 12.608928 12.527311 48 H 9.698944 8.749917 4.629152 10.934649 10.085192 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793831 8.835351 0.000000 24 C 7.815533 2.539695 9.776171 0.000000 25 C 2.088440 7.703343 5.338624 7.996084 0.000000 26 C 8.937136 3.036215 11.083956 1.399895 9.193755 27 C 7.882872 3.763270 9.709785 1.399801 7.701615 28 C 9.963275 4.416397 12.180084 2.421224 10.007223 29 C 9.026208 4.946947 10.938698 2.420743 8.650891 30 C 10.005071 5.212046 12.116554 2.794831 9.762534 31 C 11.234746 6.624041 13.387471 4.230629 10.839711 32 H 4.831029 4.224208 4.836042 5.693069 5.969556 33 H 3.243692 3.828584 6.113497 4.583711 3.882212 34 H 2.647358 4.487350 5.156658 5.919523 4.135012 35 H 6.336098 4.873695 5.751241 4.903357 6.507531 36 H 6.022378 5.793517 4.350089 6.404960 6.493076 37 H 6.910320 4.663013 5.961823 5.391760 7.550941 38 H 3.710495 5.645972 5.099927 5.567258 3.194686 39 H 4.616697 7.252118 3.371122 7.379524 4.215813 40 H 4.696474 8.505550 2.160668 9.964101 6.001029 41 H 5.604490 9.412641 2.142998 9.806279 5.337807 42 H 1.080399 6.909035 4.871734 8.183139 3.147900 43 H 7.603215 1.079780 9.804564 2.944166 8.505553 44 H 3.132249 8.544215 5.901789 8.590492 1.080246 45 H 9.154322 2.749591 11.339724 2.161278 9.635706 46 H 7.196523 4.020897 8.792422 2.144873 6.898358 47 H 10.862855 5.081891 13.177282 3.404603 10.968143 48 H 9.294917 5.885240 11.078786 3.404178 8.681337 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074901 7.518571 8.387755 33 H 5.724554 4.787487 6.794055 6.022782 6.923398 34 H 6.984851 6.322496 8.189338 7.630362 8.475192 35 H 6.201057 4.735807 7.148497 5.915652 7.027957 36 H 7.666697 6.401577 8.731058 7.638409 8.720947 37 H 6.497542 5.640462 7.608556 6.886932 7.780732 38 H 6.924798 5.149660 7.760954 6.221454 7.457368 39 H 8.772268 6.956568 9.650641 8.027874 9.321798 40 H 11.142450 10.192724 12.370525 11.518839 12.544980 41 H 11.187970 9.439847 12.114726 10.513975 11.810237 42 H 9.236986 8.417054 10.346172 9.618861 10.521086 43 H 2.934379 4.300239 4.263924 5.301910 5.288479 44 H 9.791070 8.146037 10.496827 8.975591 10.125450 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236388 3.322790 0.000000 34 H 9.838756 2.599348 1.779409 0.000000 35 H 8.276782 3.058763 4.259739 4.719461 0.000000 36 H 10.007171 2.497068 4.737584 4.538233 1.776550 37 H 9.099195 2.478859 4.892904 4.857138 1.774753 38 H 8.622218 4.034567 2.556316 3.475370 3.465770 39 H 10.471512 4.284524 4.507676 4.623006 3.500550 40 H 13.903431 4.514610 6.141098 4.682125 6.489091 41 H 12.955044 5.776769 6.575482 6.169356 5.545287 42 H 11.799540 4.751286 3.639665 2.544308 6.733420 43 H 6.629438 5.160918 4.660298 5.261539 5.932038 44 H 11.106821 6.907171 4.771388 5.186529 7.116382 45 H 4.584848 6.835916 5.985265 7.040360 6.638593 46 H 4.601286 5.572673 4.241961 5.787959 3.924620 47 H 2.673354 8.952497 7.710938 9.048778 8.151722 48 H 2.675251 8.047999 6.473099 8.134729 6.157069 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807087 0.000000 39 H 3.112149 4.660661 2.414704 0.000000 40 H 5.009879 6.209468 6.026415 4.947787 0.000000 41 H 4.499239 6.267764 4.753832 2.497872 4.296042 42 H 6.248789 7.041064 4.525592 5.267579 4.288019 43 H 6.833543 5.631235 6.633583 8.310233 9.343375 44 H 7.179939 8.307802 3.719946 4.594412 6.798963 45 H 7.953372 6.666524 7.480533 9.285824 11.195892 46 H 5.599763 5.074401 4.191325 5.927627 9.422288 47 H 9.703194 8.499247 8.807753 10.712397 13.282496 48 H 7.902957 7.329391 6.275507 7.992170 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055915 0.000000 43 H 10.455582 7.578064 0.000000 44 H 5.572015 4.163240 9.349205 0.000000 45 H 11.632928 9.331837 2.300117 10.314442 0.000000 46 H 8.414598 7.799114 4.763047 7.313933 4.292612 47 H 13.168785 11.199504 4.723377 11.467306 2.457634 48 H 10.448722 9.981440 6.318033 8.882859 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527671281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105929051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3695 252. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000001896 -0.000001170 2 9 0.000000071 -0.000001215 -0.000000368 3 9 -0.000000023 0.000000870 -0.000000266 4 8 -0.000000093 0.000000755 0.000000226 5 7 0.000000058 -0.000000384 0.000001563 6 7 0.000000039 -0.000000161 -0.000000695 7 7 -0.000000095 0.000000314 0.000002051 8 7 0.000000135 -0.000000313 0.000002639 9 7 -0.000000087 0.000001031 0.000000379 10 6 0.000000034 -0.000000028 -0.000000044 11 6 -0.000000005 -0.000000233 -0.000000991 12 6 0.000000011 -0.000000638 0.000000747 13 6 0.000000023 0.000000281 -0.000000214 14 6 -0.000000059 0.000000602 -0.000001604 15 6 -0.000000037 -0.000000518 -0.000000842 16 6 -0.000000017 -0.000000334 -0.000000382 17 6 -0.000000005 0.000001162 0.000000144 18 6 0.000000044 -0.000000797 -0.000000717 19 6 0.000000037 -0.000000172 -0.000000329 20 6 -0.000000076 0.000001353 -0.000000024 21 6 0.000000066 -0.000001006 0.000001836 22 6 0.000000101 -0.000001433 -0.000000880 23 6 -0.000000085 0.000000714 -0.000000243 24 6 0.000000038 -0.000000319 -0.000000439 25 6 -0.000000157 0.000000184 0.000002468 26 6 0.000000033 -0.000000812 -0.000000617 27 6 -0.000000059 0.000000542 -0.000000095 28 6 0.000000024 -0.000000477 -0.000000263 29 6 -0.000000182 0.000000902 0.000000058 30 6 -0.000000090 0.000000369 -0.000000023 31 6 0.000000143 0.000000961 0.000000156 32 1 0.000000093 -0.000000723 -0.000001242 33 1 0.000000019 -0.000000739 0.000000787 34 1 0.000000087 -0.000001277 0.000000418 35 1 -0.000000064 0.000001099 -0.000001372 36 1 -0.000000047 0.000000874 -0.000001674 37 1 -0.000000014 0.000000353 -0.000002273 38 1 -0.000000066 0.000000922 0.000000831 39 1 -0.000000100 0.000001660 0.000000168 40 1 0.000000031 -0.000000704 -0.000000518 41 1 -0.000000123 0.000002033 0.000000062 42 1 0.000000103 -0.000001495 0.000001660 43 1 0.000000140 -0.000002180 -0.000000946 44 1 -0.000000053 0.000000770 0.000003113 45 1 0.000000094 -0.000001495 -0.000000922 46 1 -0.000000036 0.000000871 -0.000000007 47 1 0.000000075 -0.000000827 -0.000000516 48 1 -0.000000081 0.000001552 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000000862 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 0.000000053 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= -6.59D-11 DEPred=-1.45D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.69539364D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 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0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 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0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.285793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717594 2.594866 2 9 0 -3.548885 -0.960039 1.777150 3 9 0 -6.994217 -0.946783 -1.385127 4 8 0 -0.814732 0.224325 -1.276508 5 7 0 -2.100898 2.015153 0.698649 6 7 0 1.550643 -1.061462 0.252432 7 7 0 -1.835326 2.723427 -0.423130 8 7 0 -3.641113 3.568940 0.632055 9 7 0 8.615211 1.016012 -1.665438 10 6 0 -1.510279 -0.227866 -0.142810 11 6 0 -0.881166 -1.590430 0.278638 12 6 0 -1.349929 0.812081 0.993759 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814172 -2.562920 -0.903288 15 6 0 0.483997 -1.421565 0.894141 16 6 0 -3.942758 -0.784143 0.493866 17 6 0 -3.470352 -0.264293 -1.768849 18 6 0 2.651110 -0.991322 1.079927 19 6 0 -5.287147 -0.962657 0.219553 20 6 0 -4.810680 -0.434016 -2.097302 21 6 0 -3.184562 2.525718 1.303059 22 6 0 2.406355 -1.310038 2.386946 23 6 0 -5.698077 -0.780119 -1.091665 24 6 0 3.944755 -0.575510 0.504436 25 6 0 -2.785577 3.642715 -0.415869 26 6 0 5.143237 -0.716552 1.213981 27 6 0 3.977275 -0.024056 -0.781754 28 6 0 6.345939 -0.307048 0.661185 29 6 0 5.175260 0.386858 -1.344807 30 6 0 6.365641 0.248590 -0.623062 31 6 0 7.609870 0.672957 -1.200404 32 1 0 -1.538170 -2.008873 1.046692 33 1 0 -0.293300 1.071691 1.084126 34 1 0 -1.708871 0.423957 1.946041 35 1 0 -0.148191 -2.172055 -1.673116 36 1 0 -1.807149 -2.710105 -1.334751 37 1 0 -0.434976 -3.531407 -0.568731 38 1 0 -0.996058 1.174841 -1.371533 39 1 0 -2.754129 -0.000374 -2.537221 40 1 0 -5.985246 -1.232228 1.001567 41 1 0 -5.166317 -0.301496 -3.111713 42 1 0 -3.592546 2.113107 2.214411 43 1 0 3.089861 -1.315483 3.222837 44 1 0 -2.856087 4.391347 -1.191439 45 1 0 5.145773 -1.161743 2.202967 46 1 0 3.049073 0.078179 -1.331572 47 1 0 7.270714 -0.420699 1.215318 48 1 0 5.193840 0.815773 -2.340305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605629 4.266514 6.290415 0.000000 5 N 5.066112 3.480171 6.087672 2.960157 0.000000 6 N 2.560480 5.323555 8.701114 3.096111 4.795667 7 N 5.960108 4.620112 6.403908 2.831144 1.352985 8 N 7.148114 4.672408 5.975290 4.776765 2.188824 9 N 9.352004 12.795367 15.734846 9.471107 11.019174 10 C 3.850977 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124045 6.368028 2.390863 3.829410 12 C 3.657732 2.930788 6.372652 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855216 14 C 3.924682 4.151220 6.406014 2.812122 5.018029 15 C 1.746906 4.154136 7.832251 3.017842 4.304756 16 C 5.227049 1.353844 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627647 18 C 2.535912 6.239154 9.955441 4.363788 5.636120 19 C 6.532831 2.334024 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353286 4.132157 4.599857 21 C 5.930213 3.536664 5.813611 4.191261 1.341758 22 C 1.716892 5.996602 10.135642 5.113763 5.850006 23 C 7.487792 3.589080 1.339357 4.989001 4.894738 24 C 3.983820 7.610670 11.107177 5.144338 6.580211 25 C 7.092862 5.155319 6.302032 4.038604 2.088036 26 C 4.711249 8.713750 12.414756 6.525732 7.759206 27 C 4.967388 8.004195 11.026745 4.823878 6.579829 28 C 6.084897 9.978944 13.511343 7.437219 8.760313 29 C 6.286411 9.363304 12.242401 5.992586 7.731076 30 C 6.763060 10.272274 13.434859 7.210086 8.749283 31 C 8.194839 11.664061 14.694796 8.436882 9.985335 32 H 2.779297 2.382561 6.067143 3.302696 4.078061 33 H 3.339784 3.899621 7.421168 2.561741 2.075120 34 H 3.325789 2.308597 6.396131 3.350248 2.059509 35 H 4.385400 4.993800 6.960768 2.518772 5.193366 36 H 4.793109 3.972443 5.478824 3.098252 5.152579 37 H 3.834853 4.670281 7.097212 3.840662 5.928395 38 H 5.210818 4.581358 6.362341 0.972311 2.492478 39 H 6.448018 4.490700 4.494592 2.324037 3.867804 40 H 6.939638 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595903 4.751921 5.411331 42 H 5.804324 3.104405 5.821595 4.844613 2.128883 43 H 2.454333 6.803625 11.093147 6.153127 6.663982 44 H 8.041784 6.158719 6.757016 4.640952 3.128744 45 H 4.446546 8.707415 12.660963 7.039571 8.054184 46 H 4.890842 7.367164 10.095597 3.866960 5.864799 47 H 6.788564 10.847592 14.509559 8.485263 9.696774 48 H 7.106885 9.825588 12.351829 6.130613 7.992932 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661722 12.728448 0.000000 10 C 3.196927 2.982342 4.422284 10.314610 0.000000 11 C 2.488813 4.473506 5.861852 10.037637 1.558840 12 C 3.531720 2.428256 3.602863 10.315858 1.548868 13 C 4.647678 3.362948 4.198850 11.763891 1.535951 14 C 3.030250 5.405439 6.924491 10.114490 2.552522 15 C 1.295840 4.929038 6.479996 8.866221 2.545058 16 C 5.505693 4.193471 4.365709 12.868790 2.575219 17 C 5.470964 3.662068 4.526276 12.153630 2.547002 18 C 1.378657 6.015533 7.783871 6.865633 4.403988 19 C 6.838583 5.090710 4.838901 14.168412 3.864707 20 C 6.810387 4.650273 4.984068 13.510872 3.841248 21 C 6.032731 2.199831 1.321740 12.260744 3.532136 22 C 2.313047 6.492859 7.965923 7.770600 4.786521 23 C 7.377648 5.257625 5.110443 14.436950 4.329314 24 C 2.455896 6.719575 8.645122 5.390219 5.504287 25 C 6.432629 1.322165 1.354816 11.766009 4.084402 26 C 3.735006 7.950719 9.791265 4.831918 6.808008 27 C 2.834482 6.439223 8.540978 4.834573 5.528384 28 C 4.871455 8.791622 10.712858 3.509025 7.897647 29 C 4.217422 7.446970 9.579251 3.511681 6.820492 30 C 5.066254 8.568585 10.617681 2.595390 7.904920 31 C 6.467857 9.696407 11.761345 1.159592 9.225351 32 H 3.327041 4.964206 5.975474 10.936029 2.141887 33 H 2.939759 2.716228 4.201008 9.323346 2.162234 34 H 3.962223 3.304016 3.918040 10.953537 2.197182 35 H 2.797712 5.326785 7.104459 9.325291 2.824357 36 H 4.063489 5.509548 6.830678 11.073342 2.769543 37 H 3.273778 6.411328 7.882647 10.187623 3.500153 38 H 3.758191 2.000489 4.091746 9.617074 1.934365 39 H 5.238238 3.568287 4.855002 11.447923 2.707789 40 H 7.574958 5.907521 5.355625 15.011357 4.726909 41 H 7.550667 5.241578 5.596634 13.919701 4.710246 42 H 6.354498 3.227528 2.150735 12.856368 3.920776 43 H 3.355149 7.339165 8.710669 7.736963 5.802739 44 H 7.158013 2.101002 2.148895 11.966965 4.924220 45 H 4.091406 8.409915 10.102301 5.634197 7.118836 46 H 2.460313 5.628495 7.797424 5.654458 4.721706 47 H 5.835832 9.771898 11.632943 3.488634 8.887493 48 H 4.849657 7.531525 9.719632 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393360 3.860588 4.490288 17 C 3.557348 3.645104 1.394742 3.617758 4.905881 18 C 3.671235 4.389533 5.883454 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735342 4.804604 2.437983 4.682945 6.160973 21 C 4.826774 2.529446 3.452183 6.031662 5.404311 22 C 3.915531 4.533655 6.174231 4.771494 2.436466 23 C 5.073161 5.078433 2.793470 5.202536 6.524792 24 C 4.936654 5.495318 7.011514 5.345921 3.583926 25 C 5.612034 3.472841 4.080532 6.529466 6.168725 26 C 6.158893 6.674310 8.317527 6.586549 4.723120 27 C 5.213674 5.677206 6.993853 5.423888 4.118816 28 C 7.350133 7.783921 9.412278 7.668359 5.971497 29 C 6.574613 6.944624 8.260497 6.690996 5.503747 30 C 7.530688 7.903268 9.389225 7.715752 6.299608 31 C 8.911127 9.225600 10.690015 9.029046 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866755 4.223812 3.053049 35 H 2.164459 4.178692 3.549737 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418972 2.721289 3.771365 3.750355 39 H 3.737021 3.885831 2.128281 3.605525 4.927422 40 H 5.167452 5.066106 3.424095 5.669145 6.472904 41 H 5.614120 5.714873 3.422368 5.378879 7.016229 42 H 4.981465 2.865658 3.744826 6.269341 5.554748 43 H 4.951057 5.404355 7.173268 5.815710 3.496371 44 H 6.468623 4.455867 4.879414 7.253570 7.021093 45 H 6.341199 6.895818 8.601047 6.865352 4.848989 46 H 4.563311 5.029612 6.129370 4.699308 3.712499 47 H 8.288473 8.711160 10.405282 8.628035 6.867635 48 H 7.039486 7.344175 8.494946 7.041079 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490678 4.159622 6.817215 4.214690 4.792363 22 C 6.646169 7.273232 1.367401 8.000515 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761990 1.475671 9.244407 9.134917 25 C 4.665164 4.190965 7.298580 5.279306 4.852628 26 C 9.114738 9.126650 2.510810 10.480571 10.494041 27 C 8.058031 7.516596 2.481969 9.365527 8.895329 28 C 10.301112 10.112688 3.780917 11.659912 11.493282 29 C 9.374978 8.680462 3.761655 10.664445 10.047840 30 C 10.420036 9.915777 4.270280 11.745833 11.293781 31 C 11.766771 11.134311 5.706052 13.077636 12.501996 32 H 2.754565 3.834601 4.311215 3.979141 4.803561 33 H 4.136553 4.474146 3.595218 5.461187 5.726724 34 H 2.925503 4.168562 4.665040 4.208030 5.167781 35 H 4.584850 3.832163 4.099935 5.608361 4.993948 36 H 3.407932 2.989429 5.353593 4.192830 3.844901 37 H 4.580514 4.618206 4.323659 5.546479 5.574688 38 H 4.000046 2.889827 4.899362 5.051129 4.203155 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387769 4.640402 7.064544 4.038745 5.153888 43 H 7.562231 8.310134 2.211255 8.906092 9.565533 44 H 5.550387 4.731353 8.028788 6.047009 5.284425 45 H 9.255539 9.529866 2.741096 10.621647 10.869814 46 H 7.277467 6.543042 2.667870 8.542944 7.913559 47 H 11.242532 11.149000 4.656681 12.608931 12.527318 48 H 9.698952 8.749933 4.629152 10.934659 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793852 8.835347 0.000000 24 C 7.815534 2.539695 9.776175 0.000000 25 C 2.088440 7.703356 5.338616 7.996109 0.000000 26 C 8.937141 3.036214 11.083958 1.399895 9.193787 27 C 7.882874 3.763270 9.709794 1.399801 7.701639 28 C 9.963284 4.416397 12.180090 2.421224 10.007261 29 C 9.026214 4.946946 10.938709 2.420743 8.650923 30 C 10.005080 5.212045 12.116563 2.794831 9.762572 31 C 11.234759 6.624041 13.387483 4.230629 10.839755 32 H 4.831030 4.224207 4.836035 5.693069 5.969553 33 H 3.243689 3.828591 6.113499 4.583713 3.882215 34 H 2.647356 4.487340 5.156667 5.919513 4.135011 35 H 6.336106 4.873694 5.751243 4.903356 6.507537 36 H 6.022387 5.793517 4.350087 6.404959 6.493073 37 H 6.910324 4.663011 5.961818 5.391758 7.550942 38 H 3.710507 5.645990 5.099919 5.567281 3.194695 39 H 4.616726 7.252120 3.371122 7.379533 4.215830 40 H 4.696476 8.505545 2.160668 9.964102 6.001006 41 H 5.604524 9.412639 2.142998 9.806286 5.337817 42 H 1.080399 6.909016 4.871772 8.183128 3.147900 43 H 7.603208 1.079780 9.804560 2.944165 8.505568 44 H 3.132249 8.544233 5.901773 8.590524 1.080246 45 H 9.154326 2.749591 11.339723 2.161278 9.635737 46 H 7.196522 4.020897 8.792432 2.144873 6.898375 47 H 10.862866 5.081891 13.177286 3.404603 10.968185 48 H 9.294925 5.885239 11.078800 3.404178 8.681368 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724563 4.787482 6.794064 6.022779 6.923401 34 H 6.984845 6.322486 8.189333 7.630355 8.475186 35 H 6.201051 4.735810 7.148492 5.915653 7.027954 36 H 7.666691 6.401580 8.731053 7.638411 8.720944 37 H 6.497533 5.640465 7.608547 6.886932 7.780727 38 H 6.924824 5.149682 7.760983 6.221479 7.457396 39 H 8.772276 6.956581 9.650652 8.027889 9.321813 40 H 11.142449 10.192729 12.370527 11.518845 12.544985 41 H 11.187976 9.439859 12.114736 10.513991 11.810251 42 H 9.236977 8.417046 10.346166 9.618857 10.521082 43 H 2.934378 4.300237 4.263924 5.301908 5.288478 44 H 9.791111 8.146070 10.496876 8.975633 10.125500 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236393 3.322797 0.000000 34 H 9.838752 2.599351 1.779409 0.000000 35 H 8.276779 3.058763 4.259734 4.719459 0.000000 36 H 10.007168 2.497068 4.737583 4.538237 1.776550 37 H 9.099188 2.478859 4.892905 4.857138 1.774753 38 H 8.622248 4.034567 2.556319 3.475374 3.465768 39 H 10.471530 4.284514 4.507677 4.623014 3.500541 40 H 13.903438 4.514610 6.141100 4.682132 6.489099 41 H 12.955061 5.776757 6.575484 6.169366 5.545281 42 H 11.799539 4.751290 3.639659 2.544305 6.733430 43 H 6.629437 5.160917 4.660308 5.261529 5.932037 44 H 11.106879 6.907167 4.771393 5.186528 7.116387 45 H 4.584848 6.835912 5.985278 7.040355 6.638585 46 H 4.601286 5.572677 4.241948 5.787948 3.924628 47 H 2.673354 8.952494 7.710950 9.048775 8.151714 48 H 2.675252 8.048001 6.473093 8.134721 6.157073 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807085 0.000000 39 H 3.112130 4.660646 2.414699 0.000000 40 H 5.009889 6.209473 6.026407 4.947787 0.000000 41 H 4.499223 6.267748 4.753825 2.497872 4.296041 42 H 6.248806 7.041071 4.525604 5.267614 4.288038 43 H 6.833542 5.631233 6.633603 8.310235 9.343369 44 H 7.179933 8.307802 3.719953 4.594424 6.798934 45 H 7.953364 6.666511 7.480559 9.285828 11.195888 46 H 5.599771 5.074409 4.191342 5.927640 9.422294 47 H 9.703186 8.499234 8.807784 10.712408 13.282497 48 H 7.902962 7.329393 6.275531 7.992189 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055960 0.000000 43 H 10.455581 7.578043 0.000000 44 H 5.572018 4.163240 9.349227 0.000000 45 H 11.632929 9.331827 2.300118 10.314483 0.000000 46 H 8.414612 7.799105 4.763045 7.313957 4.292612 47 H 13.168794 11.199499 4.723378 11.467360 2.457635 48 H 10.448742 9.981438 6.318032 8.882902 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520478988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098736939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000071 -0.000001492 -0.000000959 2 9 0.000000125 -0.000001237 -0.000000513 3 9 -0.000000109 0.000000911 -0.000000310 4 8 -0.000000101 0.000000977 0.000000255 5 7 0.000000143 -0.000000513 0.000001248 6 7 -0.000000134 -0.000000200 -0.000000704 7 7 -0.000000117 0.000000153 0.000002154 8 7 -0.000000311 -0.000000350 0.000002445 9 7 -0.000000139 0.000001188 0.000000436 10 6 -0.000000064 0.000000201 0.000000061 11 6 0.000000051 -0.000000221 -0.000000847 12 6 -0.000000008 -0.000000639 0.000000582 13 6 -0.000000068 0.000000245 0.000000056 14 6 -0.000000020 0.000000607 -0.000001598 15 6 0.000000203 -0.000000764 -0.000001139 16 6 0.000000118 -0.000000298 -0.000000344 17 6 -0.000000083 0.000001151 -0.000000013 18 6 0.000000020 -0.000000556 -0.000000636 19 6 -0.000000017 -0.000000200 -0.000000400 20 6 -0.000000069 0.000001409 -0.000000078 21 6 0.000000193 -0.000001074 0.000001912 22 6 0.000000115 -0.000001879 -0.000000938 23 6 -0.000000018 0.000000654 -0.000000092 24 6 0.000000003 -0.000000340 -0.000000497 25 6 0.000000292 0.000000268 0.000002657 26 6 0.000000082 -0.000000811 -0.000000603 27 6 -0.000000028 0.000000473 -0.000000133 28 6 0.000000049 -0.000000406 -0.000000444 29 6 -0.000000025 0.000000881 0.000000078 30 6 -0.000000054 0.000000404 0.000000086 31 6 0.000000044 0.000000729 0.000000125 32 1 0.000000006 -0.000000712 -0.000001177 33 1 0.000000008 -0.000000770 0.000000793 34 1 0.000000099 -0.000001342 0.000000378 35 1 -0.000000058 0.000001079 -0.000001385 36 1 -0.000000046 0.000000867 -0.000001664 37 1 -0.000000009 0.000000352 -0.000002268 38 1 -0.000000005 0.000000845 0.000000930 39 1 -0.000000100 0.000001700 0.000000178 40 1 0.000000060 -0.000000704 -0.000000508 41 1 -0.000000137 0.000002074 0.000000064 42 1 0.000000023 -0.000001534 0.000001646 43 1 0.000000129 -0.000002165 -0.000000939 44 1 -0.000000078 0.000000808 0.000003128 45 1 0.000000092 -0.000001428 -0.000000905 46 1 -0.000000059 0.000000863 -0.000000015 47 1 0.000000027 -0.000000758 -0.000000494 48 1 -0.000000094 0.000001555 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000081 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= 4.18D-11 DEPred=-9.29D-12 R=-4.51D+00 Trust test=-4.51D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.29129122D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 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D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.834804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751553 -1.717590 2.594879 2 9 0 -3.548893 -0.960088 1.777141 3 9 0 -6.994212 -0.946761 -1.385151 4 8 0 -0.814723 0.224321 -1.276484 5 7 0 -2.100895 2.015146 0.698658 6 7 0 1.550640 -1.061472 0.252438 7 7 0 -1.835274 2.723435 -0.423100 8 7 0 -3.641104 3.568937 0.632019 9 7 0 8.615188 1.016037 -1.665466 10 6 0 -1.510279 -0.227874 -0.142794 11 6 0 -0.881168 -1.590439 0.278655 12 6 0 -1.349941 0.812068 0.993781 13 6 0 -2.997591 -0.431983 -0.467428 14 6 0 -0.814180 -2.562931 -0.903270 15 6 0 0.483997 -1.421573 0.894152 16 6 0 -3.942760 -0.784165 0.493858 17 6 0 -3.470344 -0.264267 -1.768843 18 6 0 2.651110 -0.991326 1.079929 19 6 0 -5.287149 -0.962674 0.219536 20 6 0 -4.810672 -0.433981 -2.097305 21 6 0 -3.184584 2.525705 1.303028 22 6 0 2.406361 -1.310041 2.386950 23 6 0 -5.698072 -0.780106 -1.091679 24 6 0 3.944751 -0.575512 0.504431 25 6 0 -2.785522 3.642726 -0.415866 26 6 0 5.143235 -0.716524 1.213980 27 6 0 3.977266 -0.024083 -0.781770 28 6 0 6.345932 -0.307016 0.661178 29 6 0 5.175246 0.386835 -1.344830 30 6 0 6.365628 0.248598 -0.623080 31 6 0 7.609852 0.672973 -1.200428 32 1 0 -1.538170 -2.008880 1.046712 33 1 0 -0.293313 1.071671 1.084170 34 1 0 -1.708905 0.423942 1.946054 35 1 0 -0.148202 -2.172067 -1.673102 36 1 0 -1.807158 -2.710117 -1.334728 37 1 0 -0.434981 -3.531417 -0.568714 38 1 0 -0.996026 1.174843 -1.371495 39 1 0 -2.754118 -0.000331 -2.537206 40 1 0 -5.985250 -1.232261 1.001541 41 1 0 -5.166304 -0.301436 -3.111714 42 1 0 -3.592608 2.113082 2.214358 43 1 0 3.089870 -1.315485 3.222838 44 1 0 -2.855997 4.391369 -1.191428 45 1 0 5.145775 -1.161693 2.202976 46 1 0 3.049064 0.078130 -1.331590 47 1 0 7.270707 -0.420641 1.215316 48 1 0 5.193822 0.815732 -2.340335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442561 0.000000 3 F 8.742522 4.676589 0.000000 4 O 4.605615 4.266514 6.290415 0.000000 5 N 5.066106 3.480207 6.087668 2.960149 0.000000 6 N 2.560481 5.323555 8.701112 3.096096 4.795665 7 N 5.960081 4.620161 6.403946 2.831141 1.352985 8 N 7.148120 4.672459 5.975268 4.776743 2.188824 9 N 9.352006 12.795370 15.734818 9.471079 11.019153 10 C 3.850972 2.894518 5.668666 1.404825 2.467388 11 C 2.836695 3.124029 6.368035 2.390863 3.829410 12 C 3.657726 2.930799 6.372644 2.405412 1.448594 13 C 5.008652 2.370848 4.132818 2.418723 2.855217 14 C 3.924686 4.151188 6.406013 2.812128 5.018027 15 C 1.746907 4.154135 7.832258 3.017831 4.304756 16 C 5.227059 1.353844 3.587265 3.733066 3.357165 17 C 6.243287 3.614462 3.609800 2.744715 3.627627 18 C 2.535912 6.239160 9.955443 4.363769 5.636115 19 C 6.532846 2.334024 2.342934 4.863089 4.387389 20 C 7.389356 4.108552 2.353286 4.132157 4.599839 21 C 5.930228 3.536701 5.813569 4.191240 1.341758 22 C 1.716892 5.996615 10.135654 5.113746 5.850004 23 C 7.487807 3.589079 1.339357 4.989001 4.894735 24 C 3.983821 7.610676 11.107171 5.144315 6.580203 25 C 7.092846 5.155377 6.302061 4.038589 2.088036 26 C 4.711251 8.713757 12.414753 6.525707 7.759187 27 C 4.967388 8.004199 11.026727 4.823857 6.579829 28 C 6.084899 9.978950 13.511334 7.437192 8.760292 29 C 6.286412 9.363307 12.242378 5.992563 7.731072 30 C 6.763061 10.272279 13.434841 7.210060 8.749268 31 C 8.194841 11.664065 14.694772 8.436856 9.985317 32 H 2.779299 2.382541 6.067161 3.302697 4.078062 33 H 3.339755 3.899623 7.421163 2.561749 2.075119 34 H 3.325806 2.308599 6.396110 3.350248 2.059510 35 H 4.385405 4.993773 6.960757 2.518776 5.193362 36 H 4.793112 3.972401 5.478822 3.098265 5.152577 37 H 3.834860 4.670248 7.097219 3.840666 5.928394 38 H 5.210789 4.581372 6.362360 0.972311 2.492465 39 H 6.448023 4.490700 4.494592 2.324036 3.867773 40 H 6.939653 2.571277 2.606878 5.834843 5.072041 41 H 8.342166 5.191410 2.595902 4.751921 5.411305 42 H 5.804359 3.104423 5.821513 4.844589 2.128883 43 H 2.454332 6.803641 11.093161 6.153109 6.663980 44 H 8.041761 6.158782 6.757069 4.640940 3.128745 45 H 4.446549 8.707425 12.660969 7.039547 8.054161 46 H 4.890841 7.367166 10.095576 3.866944 5.864811 47 H 6.788566 10.847599 14.509553 8.485235 9.696747 48 H 7.106884 9.825589 12.351798 6.130591 7.992932 6 7 8 9 10 6 N 0.000000 7 N 5.123113 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661652 12.728410 0.000000 10 C 3.196924 2.982350 4.422275 10.314598 0.000000 11 C 2.488812 4.473509 5.861849 10.037635 1.558840 12 C 3.531730 2.428255 3.602864 10.315861 1.548867 13 C 4.647674 3.362976 4.198840 11.763873 1.535951 14 C 3.030249 5.405447 6.924479 10.114491 2.552522 15 C 1.295839 4.929022 6.479997 8.866220 2.545056 16 C 5.505691 4.193516 4.365728 12.868779 2.575219 17 C 5.470960 3.662082 4.526229 12.153599 2.547002 18 C 1.378657 6.015495 7.783867 6.865634 4.403983 19 C 6.838582 5.090758 4.838915 14.168398 3.864707 20 C 6.810384 4.650294 4.984019 13.510838 3.841248 21 C 6.032738 2.199830 1.321740 12.260737 3.532123 22 C 2.313047 6.492824 7.965930 7.770602 4.786518 23 C 7.377646 5.257662 5.110423 14.436924 4.329314 24 C 2.455896 6.719527 8.645110 5.390219 5.504280 25 C 6.432606 1.322165 1.354817 11.765933 4.084404 26 C 3.735008 7.950656 9.791244 4.831919 6.807999 27 C 2.834479 6.439185 8.540969 4.834573 5.528378 28 C 4.871457 8.791553 10.712831 3.509026 7.897637 29 C 4.217420 7.446924 9.579235 3.511681 6.820484 30 C 5.066253 8.568524 10.617656 2.595391 7.904910 31 C 6.467856 9.696341 11.761313 1.159592 9.225340 32 H 3.327041 4.964214 5.975479 10.936028 2.141889 33 H 2.939769 2.716216 4.201010 9.323357 2.162235 34 H 3.962250 3.304016 3.918044 10.953563 2.197180 35 H 2.797712 5.326787 7.104441 9.325292 2.824356 36 H 4.063488 5.509568 6.830664 11.073343 2.769545 37 H 3.273776 6.411333 7.882640 10.187628 3.500153 38 H 3.758161 2.000482 4.091723 9.617020 1.934367 39 H 5.238233 3.568280 4.854936 11.447884 2.707789 40 H 7.574957 5.907574 5.355657 15.011348 4.726909 41 H 7.550664 5.241589 5.596567 13.919659 4.710246 42 H 6.354521 3.227528 2.150735 12.856392 3.920756 43 H 3.355150 7.339126 8.710679 7.736967 5.802736 44 H 7.157980 2.101002 2.148895 11.966857 4.924225 45 H 4.091410 8.409848 10.102278 5.634197 7.118828 46 H 2.460307 5.628476 7.797425 5.654457 4.721703 47 H 5.835834 9.771821 11.632909 3.488635 8.887481 48 H 4.849653 7.531487 9.719616 3.493039 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525452 2.529337 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173285 3.085546 1.393359 3.860569 4.490290 17 C 3.557361 3.645093 1.394742 3.617773 4.905886 18 C 3.671235 4.389540 5.883452 4.290833 2.217207 19 C 4.450871 4.387570 2.448597 4.881492 5.828535 20 C 4.735354 4.804592 2.437983 4.682958 6.160979 21 C 4.826769 2.529447 3.452158 6.031648 5.404319 22 C 3.915530 4.533660 6.174233 4.771494 2.436466 23 C 5.073167 5.078426 2.793471 5.202535 6.524798 24 C 4.936653 5.495326 7.011507 5.345921 3.583926 25 C 5.612035 3.472840 4.080549 6.529466 6.168714 26 C 6.158895 6.674310 8.317520 6.586558 4.723122 27 C 5.213670 5.677223 6.993842 5.423878 4.118813 28 C 7.350134 7.783921 9.412268 7.668366 5.971499 29 C 6.574608 6.944638 8.260482 6.690988 5.503745 30 C 7.530686 7.903274 9.389211 7.715753 6.299607 31 C 8.911125 9.225605 10.689998 9.029047 7.717008 32 H 1.093918 2.827717 2.628523 2.152571 2.111247 33 H 2.842755 1.091800 3.461438 4.175110 2.618508 34 H 2.742827 1.089183 2.866743 4.223812 3.053071 35 H 2.164460 4.178697 3.549727 1.090386 2.748402 36 H 2.171207 4.246974 2.712791 1.092624 3.446395 37 H 2.164374 4.705784 4.022899 1.092559 2.726892 38 H 3.222261 2.418965 2.721303 3.771373 3.750333 39 H 3.737039 3.885817 2.128282 3.605555 4.927427 40 H 5.167447 5.066106 3.424094 5.669123 6.472907 41 H 5.614136 5.714859 3.422368 5.378901 7.016236 42 H 4.981458 2.865659 3.744780 6.269319 5.554767 43 H 4.951057 5.404359 7.173272 5.815711 3.496371 44 H 6.468626 4.455866 4.879442 7.253574 7.021076 45 H 6.341205 6.895811 8.601044 6.865369 4.848994 46 H 4.563303 5.029638 6.129358 4.699288 3.712494 47 H 8.288475 8.711155 10.405272 8.628047 6.867637 48 H 7.039479 7.344193 8.494929 7.041065 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623105 6.790900 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755000 1.390384 8.129184 2.423695 0.000000 21 C 3.490677 4.159567 6.817229 4.214678 4.792303 22 C 6.646178 7.273233 1.367401 8.000527 8.541755 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761977 1.475671 9.244405 9.134905 25 C 4.665208 4.190957 7.298549 5.279353 4.852629 26 C 9.114738 9.126638 2.510811 10.480573 10.494031 27 C 8.058025 7.516575 2.481969 9.365519 8.895307 28 C 10.301109 10.112671 3.780918 11.659910 11.493265 29 C 9.374970 8.680436 3.761655 10.664433 10.047812 30 C 10.420030 9.915753 4.270280 11.745824 11.293756 31 C 11.766763 11.134283 5.706053 13.077625 12.501966 32 H 2.754565 3.834622 4.311217 3.979147 4.803584 33 H 4.136552 4.474142 3.595219 5.461185 5.726718 34 H 2.925492 4.168544 4.665071 4.208016 5.167760 35 H 4.584830 3.832166 4.099936 5.608341 4.993948 36 H 3.407905 2.989452 5.353594 4.192807 3.844920 37 H 4.580499 4.618226 4.323661 5.546468 5.574708 38 H 4.000063 2.889840 4.899323 5.051148 4.203170 39 H 3.348824 1.083062 6.578923 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.837999 2.163553 8.897066 3.398392 1.083083 42 H 3.387738 4.640326 7.064580 4.038694 5.153799 43 H 7.562243 8.310136 2.211255 8.906107 9.565539 44 H 5.550442 4.731361 8.028742 6.047073 5.284446 45 H 9.255544 9.529861 2.741097 10.621655 10.869812 46 H 7.277460 6.543020 2.667870 8.542933 7.913534 47 H 11.242531 11.148984 4.656682 12.608930 12.527303 48 H 9.698941 8.749901 4.629152 10.934643 10.085174 21 22 23 24 25 21 C 0.000000 22 C 6.866331 0.000000 23 C 4.793811 8.835357 0.000000 24 C 7.815544 2.539696 9.776168 0.000000 25 C 2.088440 7.703332 5.338643 7.996065 0.000000 26 C 8.937144 3.036215 11.083954 1.399896 9.193728 27 C 7.882886 3.763272 9.709778 1.399801 7.701602 28 C 9.963283 4.416398 12.180080 2.421225 10.007194 29 C 9.026222 4.946948 10.938688 2.420743 8.650875 30 C 10.005082 5.212047 12.116546 2.794832 9.762510 31 C 11.234757 6.624043 13.387461 4.230629 10.839685 32 H 4.831029 4.224209 4.836051 5.693069 5.969562 33 H 3.243696 3.828580 6.113495 4.583721 3.882208 34 H 2.647360 4.487371 5.156647 5.919545 4.135013 35 H 6.336089 4.873695 5.751232 4.903356 6.507528 36 H 6.022365 5.793517 4.350084 6.404959 6.493082 37 H 6.910315 4.663012 5.961823 5.391759 7.550942 38 H 3.710484 5.645953 5.099938 5.567236 3.194679 39 H 4.616660 7.252117 3.371122 7.379515 4.215795 40 H 4.696480 8.505559 2.160668 9.964104 6.001066 41 H 5.604452 9.412643 2.142998 9.806271 5.337802 42 H 1.080399 6.909066 4.871693 8.183164 3.147900 43 H 7.603235 1.079780 9.804572 2.944167 8.505543 44 H 3.132249 8.544195 5.901821 8.590461 1.080246 45 H 9.154327 2.749590 11.339727 2.161278 9.635676 46 H 7.196541 4.020899 8.792412 2.144873 6.898354 47 H 10.862861 5.081891 13.177279 3.404603 10.968110 48 H 9.294933 5.885242 11.078772 3.404178 8.681325 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454272 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724556 4.787510 6.794061 6.022805 6.923413 34 H 6.984870 6.322522 8.189359 7.630388 8.475215 35 H 6.201061 4.735799 7.148500 5.915644 7.027955 36 H 7.666700 6.401570 8.731060 7.638402 8.720944 37 H 6.497547 5.640453 7.608559 6.886923 7.780729 38 H 6.924772 5.149643 7.760928 6.221436 7.457346 39 H 8.772258 6.956554 9.650628 8.027857 9.321782 40 H 11.142454 10.192723 12.370528 11.518837 12.544980 41 H 11.187963 9.439832 12.114715 10.513956 11.810220 42 H 9.237011 8.417080 10.346198 9.618888 10.521113 43 H 2.934378 4.300241 4.263925 5.301913 5.288481 44 H 9.791030 8.146012 10.496783 8.975561 10.125411 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236405 3.322780 0.000000 34 H 9.838780 2.599345 1.779409 0.000000 35 H 8.276779 3.058763 4.259747 4.719465 0.000000 36 H 10.007168 2.497067 4.737585 4.538228 1.776550 37 H 9.099192 2.478860 4.892904 4.857140 1.774753 38 H 8.622196 4.034568 2.556314 3.475367 3.465772 39 H 10.471494 4.284539 4.507673 4.622997 3.500559 40 H 13.903431 4.514610 6.141097 4.682119 6.489074 41 H 12.955025 5.776784 6.575478 6.169343 5.545288 42 H 11.799567 4.751283 3.639672 2.544311 6.733408 43 H 6.629441 5.160918 4.660294 5.261561 5.932038 44 H 11.106779 6.907180 4.771383 5.186530 7.116380 45 H 4.584848 6.835920 5.985259 7.040376 6.638602 46 H 4.601286 5.572670 4.241993 5.787988 3.924605 47 H 2.673355 8.952499 7.710939 9.048797 8.151727 48 H 2.675251 8.047996 6.473128 8.134756 6.157058 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968904 4.807089 0.000000 39 H 3.112174 4.660679 2.414706 0.000000 40 H 5.009857 6.209453 6.026426 4.947787 0.000000 41 H 4.499254 6.267778 4.753839 2.497872 4.296042 42 H 6.248767 7.041056 4.525580 5.267536 4.288004 43 H 6.833542 5.631234 6.633564 8.310231 9.343388 44 H 7.179951 8.307805 3.719941 4.594402 6.799011 45 H 7.953380 6.666536 7.480506 9.285818 11.195899 46 H 5.599752 5.074385 4.191315 5.927612 9.422285 47 H 9.703198 8.499253 8.807725 10.712385 13.282500 48 H 7.902947 7.329377 6.275494 7.992150 11.846268 41 42 43 44 45 41 H 0.000000 42 H 6.055861 0.000000 43 H 10.455585 7.578101 0.000000 44 H 5.572023 4.163240 9.349185 0.000000 45 H 11.632926 9.331861 2.300112 10.314400 0.000000 46 H 8.414581 7.799140 4.763050 7.313919 4.292613 47 H 13.168775 11.199529 4.723377 11.467257 2.457634 48 H 10.448699 9.981467 6.318037 8.882835 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832948 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527153979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105411789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2979 209. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2802 2460. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000158 -0.000002237 -0.000001406 2 9 -0.000000028 -0.000001164 -0.000000386 3 9 0.000000058 0.000000868 -0.000000219 4 8 0.000000072 0.000000697 0.000000267 5 7 -0.000000189 -0.000000318 0.000001538 6 7 0.000000278 -0.000000123 -0.000000659 7 7 0.000000123 0.000000376 0.000001838 8 7 0.000000268 -0.000000601 0.000002840 9 7 0.000000027 0.000001028 0.000000339 10 6 0.000000025 -0.000000141 -0.000000138 11 6 -0.000000080 -0.000000097 -0.000001139 12 6 0.000000061 -0.000000625 0.000000818 13 6 0.000000035 0.000000364 -0.000000415 14 6 -0.000000031 0.000000507 -0.000001659 15 6 -0.000000165 -0.000000362 -0.000000469 16 6 -0.000000145 -0.000000497 -0.000000110 17 6 -0.000000002 0.000001154 0.000000152 18 6 0.000000039 -0.000001136 -0.000000899 19 6 0.000000186 -0.000000136 -0.000000216 20 6 -0.000000150 0.000001320 0.000000042 21 6 0.000000036 -0.000000807 0.000002042 22 6 0.000000062 -0.000001062 -0.000000786 23 6 -0.000000149 0.000000782 -0.000000526 24 6 0.000000121 -0.000000376 -0.000000440 25 6 -0.000000262 0.000000166 0.000002456 26 6 0.000000042 -0.000000733 -0.000000641 27 6 -0.000000020 0.000000549 -0.000000146 28 6 -0.000000043 -0.000000469 -0.000000324 29 6 -0.000000044 0.000000877 0.000000190 30 6 -0.000000003 0.000000423 -0.000000207 31 6 -0.000000248 0.000000900 0.000000355 32 1 0.000000130 -0.000000717 -0.000001284 33 1 0.000000055 -0.000000700 0.000000778 34 1 0.000000057 -0.000001293 0.000000468 35 1 -0.000000066 0.000001140 -0.000001350 36 1 -0.000000043 0.000000879 -0.000001667 37 1 -0.000000027 0.000000386 -0.000002267 38 1 -0.000000129 0.000000947 0.000000852 39 1 -0.000000145 0.000001604 0.000000165 40 1 -0.000000003 -0.000000693 -0.000000530 41 1 -0.000000112 0.000002017 0.000000091 42 1 0.000000137 -0.000001414 0.000001575 43 1 0.000000143 -0.000002109 -0.000000933 44 1 -0.000000063 0.000000742 0.000003052 45 1 0.000000086 -0.000001512 -0.000000936 46 1 -0.000000045 0.000000891 0.000000013 47 1 0.000000087 -0.000000847 -0.000000533 48 1 -0.000000091 0.000001553 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000102 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= 4.46D-11 DEPred=-3.83D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.07935908D-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= 3.14411415D-03 Quartic linear search produced a step of -0.77220. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 -0.00000 0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00001 -0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00001 0.00000 -0.00001 -0.00588 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82993 -0.00000 -0.00002 -0.00001 -0.00003 -2.82996 D6 -0.74458 -0.00000 -0.00002 -0.00001 -0.00003 -0.74461 D7 1.37093 0.00000 -0.00002 -0.00001 -0.00003 1.37091 D8 3.03571 -0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01154 -0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 -1.03269 0.00000 0.00002 0.00000 0.00002 -1.03267 D11 1.05081 0.00000 0.00002 0.00000 0.00002 1.05083 D12 3.11656 0.00000 0.00002 0.00000 0.00002 3.11658 D13 1.96416 0.00000 0.00002 0.00000 0.00003 1.96418 D14 -2.23553 0.00000 0.00002 0.00000 0.00002 -2.23550 D15 -0.16977 0.00000 0.00002 0.00000 0.00003 -0.16975 D16 -0.01784 0.00000 0.00000 0.00000 0.00000 -0.01783 D17 3.12836 0.00000 0.00000 -0.00000 -0.00000 3.12836 D18 -3.02674 0.00000 -0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 0.00000 -0.00000 -0.00000 -0.00001 0.11944 D20 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00581 D21 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D22 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00001 -0.00000 0.00001 -0.90487 D31 1.26214 0.00000 0.00001 -0.00000 0.00001 1.26214 D32 -2.97466 0.00000 0.00001 -0.00000 0.00001 -2.97465 D33 -2.97530 0.00000 0.00001 -0.00000 0.00001 -2.97529 D34 -0.80829 0.00000 0.00001 -0.00000 0.00001 -0.80828 D35 1.23810 0.00000 0.00001 -0.00000 0.00001 1.23811 D36 1.19093 -0.00000 0.00001 -0.00000 0.00001 1.19094 D37 -2.92524 0.00000 0.00001 -0.00000 0.00001 -2.92524 D38 -0.87885 -0.00000 0.00001 -0.00000 0.00001 -0.87884 D39 1.23646 0.00000 0.00001 0.00000 0.00001 1.23647 D40 -0.84737 0.00000 0.00001 0.00000 0.00001 -0.84736 D41 -2.95361 0.00000 0.00001 0.00000 0.00001 -2.95359 D42 -2.99252 0.00000 0.00001 0.00000 0.00001 -2.99251 D43 1.20684 0.00000 0.00001 0.00000 0.00001 1.20685 D44 -0.89940 0.00000 0.00001 0.00000 0.00001 -0.89939 D45 -0.88367 0.00000 0.00001 0.00000 0.00001 -0.88365 D46 -2.96749 0.00000 0.00001 0.00000 0.00001 -2.96748 D47 1.20946 0.00000 0.00001 0.00000 0.00001 1.20947 D48 -3.05925 0.00000 0.00001 0.00000 0.00001 -3.05924 D49 0.07889 0.00000 0.00002 0.00000 0.00002 0.07891 D50 1.16214 0.00000 0.00001 0.00000 0.00001 1.16215 D51 -1.98291 0.00000 0.00002 0.00000 0.00002 -1.98289 D52 -0.95620 0.00000 0.00001 0.00000 0.00001 -0.95619 D53 2.18194 0.00000 0.00002 0.00000 0.00002 2.18196 D54 1.11774 0.00000 0.00000 0.00000 0.00001 1.11775 D55 -0.98363 0.00000 0.00000 0.00000 0.00001 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00001 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92871 D64 -1.21800 0.00000 -0.00000 0.00000 -0.00000 -1.21800 D65 -2.17722 0.00000 0.00001 -0.00000 0.00000 -2.17721 D66 0.95926 -0.00000 0.00000 0.00000 0.00000 0.95926 D67 -0.10618 0.00000 0.00001 -0.00000 0.00000 -0.10618 D68 3.03029 -0.00000 0.00000 0.00000 0.00000 3.03030 D69 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 -0.00000 0.00000 3.13350 D71 -3.13978 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13563 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D74 0.01398 0.00000 -0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 -0.00000 0.00000 -3.13084 D77 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00001 0.00000 0.00001 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00001 -0.00000 0.00000 3.13061 D88 0.00369 -0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93291 0.00000 0.00002 0.00000 0.00002 -2.93289 D90 0.21052 0.00000 0.00001 0.00000 0.00002 0.21054 D91 0.22427 0.00000 0.00002 0.00000 0.00002 0.22429 D92 -2.91549 0.00000 0.00002 0.00000 0.00002 -2.91547 D93 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.959260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717592 2.594870 2 9 0 -3.548887 -0.960046 1.777147 3 9 0 -6.994215 -0.946771 -1.385134 4 8 0 -0.814727 0.224323 -1.276502 5 7 0 -2.100897 2.015149 0.698651 6 7 0 1.550642 -1.061468 0.252434 7 7 0 -1.835315 2.723426 -0.423123 8 7 0 -3.641110 3.568937 0.632049 9 7 0 8.615202 1.016025 -1.665445 10 6 0 -1.510277 -0.227868 -0.142806 11 6 0 -0.881167 -1.590434 0.278642 12 6 0 -1.349930 0.812077 0.993764 13 6 0 -2.997591 -0.431979 -0.467433 14 6 0 -0.814175 -2.562925 -0.903282 15 6 0 0.483996 -1.421569 0.894145 16 6 0 -3.942758 -0.784144 0.493863 17 6 0 -3.470348 -0.264288 -1.768849 18 6 0 2.651110 -0.991325 1.079928 19 6 0 -5.287147 -0.962656 0.219548 20 6 0 -4.810676 -0.434007 -2.097304 21 6 0 -3.184565 2.525713 1.303054 22 6 0 2.406356 -1.310037 2.386948 23 6 0 -5.698074 -0.780112 -1.091670 24 6 0 3.944753 -0.575512 0.504434 25 6 0 -2.785566 3.642715 -0.415867 26 6 0 5.143237 -0.716546 1.213980 27 6 0 3.977271 -0.024063 -0.781758 28 6 0 6.345936 -0.307040 0.661182 29 6 0 5.175255 0.386853 -1.344813 30 6 0 6.365636 0.248593 -0.623067 31 6 0 7.609863 0.672965 -1.200410 32 1 0 -1.538171 -2.008875 1.046697 33 1 0 -0.293302 1.071686 1.084136 34 1 0 -1.708876 0.423951 1.946044 35 1 0 -0.148191 -2.172063 -1.673110 36 1 0 -1.807151 -2.710108 -1.334746 37 1 0 -0.434981 -3.531412 -0.568725 38 1 0 -0.996051 1.174839 -1.371526 39 1 0 -2.754123 -0.000367 -2.537219 40 1 0 -5.985247 -1.232228 1.001560 41 1 0 -5.166311 -0.301481 -3.111715 42 1 0 -3.592557 2.113100 2.214402 43 1 0 3.089862 -1.315479 3.222839 44 1 0 -2.856069 4.391349 -1.191436 45 1 0 5.145774 -1.161733 2.202968 46 1 0 3.049069 0.078166 -1.331576 47 1 0 7.270711 -0.420684 1.215316 48 1 0 5.193833 0.815764 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442555 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605624 4.266513 6.290416 0.000000 5 N 5.066107 3.480174 6.087667 2.960156 0.000000 6 N 2.560480 5.323555 8.701113 3.096106 4.795667 7 N 5.960099 4.620117 6.403909 2.831143 1.352985 8 N 7.148112 4.672413 5.975278 4.776762 2.188824 9 N 9.352005 12.795365 15.734835 9.471094 11.019164 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124041 6.368030 2.390864 3.829409 12 C 3.657728 2.930788 6.372649 2.405412 1.448594 13 C 5.008647 2.370848 4.132818 2.418724 2.855214 14 C 3.924684 4.151213 6.406015 2.812125 5.018028 15 C 1.746906 4.154136 7.832253 3.017839 4.304756 16 C 5.227052 1.353844 3.587265 3.733066 3.357146 17 C 6.243280 3.614462 3.609800 2.744717 3.627642 18 C 2.535912 6.239155 9.955440 4.363781 5.636118 19 C 6.532835 2.334024 2.342933 4.863088 4.387373 20 C 7.389346 4.108552 2.353286 4.132158 4.599851 21 C 5.930212 3.536667 5.813599 4.191258 1.341758 22 C 1.716892 5.996605 10.135645 5.113756 5.850003 23 C 7.487796 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610671 11.107174 5.144329 6.580208 25 C 7.092856 5.155325 6.302030 4.038601 2.088036 26 C 4.711250 8.713751 12.414754 6.525723 7.759201 27 C 4.967388 8.004193 11.026738 4.823869 6.579827 28 C 6.084898 9.978944 13.511339 7.437208 8.760306 29 C 6.286411 9.363301 12.242392 5.992575 7.731072 30 C 6.763060 10.272273 13.434852 7.210074 8.749276 31 C 8.194840 11.664059 14.694786 8.436870 9.985327 32 H 2.779299 2.382557 6.067148 3.302696 4.078059 33 H 3.339775 3.899620 7.421166 2.561742 2.075120 34 H 3.325789 2.308595 6.396126 3.350247 2.059509 35 H 4.385400 4.993795 6.960769 2.518776 5.193366 36 H 4.793112 3.972435 5.478825 3.098255 5.152576 37 H 3.834857 4.670273 7.097214 3.840665 5.928394 38 H 5.210812 4.581359 6.362341 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324038 3.867798 40 H 6.939642 2.571278 2.606877 5.834843 5.072019 41 H 8.342155 5.191410 2.595902 4.751922 5.411324 42 H 5.804327 3.104404 5.821576 4.844609 2.128884 43 H 2.454333 6.803628 11.093150 6.153119 6.663977 44 H 8.041776 6.158726 6.757018 4.640950 3.128744 45 H 4.446548 8.707418 12.660964 7.039562 8.054178 46 H 4.890841 7.367161 10.095589 3.866951 5.864799 47 H 6.788566 10.847593 14.509556 8.485252 9.696766 48 H 7.106884 9.825585 12.351817 6.130602 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609352 10.661702 12.728434 0.000000 10 C 3.196925 2.982342 4.422282 10.314603 0.000000 11 C 2.488812 4.473506 5.861850 10.037635 1.558840 12 C 3.531722 2.428255 3.602863 10.315854 1.548867 13 C 4.647676 3.362949 4.198846 11.763882 1.535951 14 C 3.030249 5.405440 6.924488 10.114490 2.552523 15 C 1.295839 4.929035 6.479996 8.866221 2.545057 16 C 5.505692 4.193474 4.365707 12.868783 2.575219 17 C 5.470962 3.662068 4.526266 12.153617 2.547002 18 C 1.378657 6.015525 7.783869 6.865633 4.403985 19 C 6.838583 5.090714 4.838897 14.168405 3.864707 20 C 6.810385 4.650273 4.984056 13.510859 3.841248 21 C 6.032733 2.199831 1.321740 12.260736 3.532133 22 C 2.313047 6.492850 7.965921 7.770600 4.786519 23 C 7.377647 5.257627 5.110433 14.436939 4.329314 24 C 2.455896 6.719564 8.645118 5.390219 5.504283 25 C 6.432625 1.322165 1.354817 11.765987 4.084402 26 C 3.735007 7.950704 9.791259 4.831918 6.808004 27 C 2.834482 6.439213 8.540973 4.834573 5.528379 28 C 4.871456 8.791605 10.712850 3.509026 7.897643 29 C 4.217421 7.446957 9.579245 3.511681 6.820487 30 C 5.066253 8.568569 10.617672 2.595390 7.904914 31 C 6.467856 9.696389 11.761333 1.159592 9.225345 32 H 3.327041 4.964206 5.975472 10.936029 2.141887 33 H 2.939763 2.716225 4.201008 9.323344 2.162235 34 H 3.962227 3.304016 3.918041 10.953538 2.197181 35 H 2.797709 5.326787 7.104458 9.325290 2.824359 36 H 4.063488 5.509550 6.830673 11.073341 2.769543 37 H 3.273779 6.411329 7.882644 10.187630 3.500153 38 H 3.758186 2.000488 4.091742 9.617057 1.934365 39 H 5.238235 3.568285 4.854991 11.447908 2.707789 40 H 7.574958 5.907525 5.355623 15.011351 4.726909 41 H 7.550665 5.241576 5.596619 13.919685 4.710247 42 H 6.354503 3.227528 2.150735 12.856367 3.920772 43 H 3.355149 7.339153 8.710666 7.736964 5.802736 44 H 7.158007 2.101002 2.148895 11.966936 4.924220 45 H 4.091407 8.409900 10.102295 5.634197 7.118833 46 H 2.460312 5.628489 7.797423 5.654457 4.721702 47 H 5.835832 9.771879 11.632933 3.488634 8.887488 48 H 4.849656 7.531514 9.719625 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860584 4.490288 17 C 3.557351 3.645102 1.394742 3.617761 4.905882 18 C 3.671235 4.389533 5.883453 4.290832 2.217207 19 C 4.450872 4.387569 2.448597 4.881505 5.828532 20 C 4.735345 4.804602 2.437983 4.682948 6.160974 21 C 4.826772 2.529446 3.452177 6.031659 5.404312 22 C 3.915531 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078431 2.793471 5.202537 6.524793 24 C 4.936654 5.495317 7.011510 5.345921 3.583926 25 C 5.612033 3.472841 4.080532 6.529466 6.168723 26 C 6.158894 6.674308 8.317524 6.586551 4.723121 27 C 5.213672 5.677207 6.993847 5.423886 4.118815 28 C 7.350133 7.783919 9.412273 7.668361 5.971498 29 C 6.574611 6.944623 8.260490 6.690994 5.503746 30 C 7.530687 7.903266 9.389218 7.715752 6.299608 31 C 8.911125 9.225597 10.690007 9.029046 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111247 33 H 2.842760 1.091800 3.461439 4.175109 2.618513 34 H 2.742822 1.089183 2.866752 4.223810 3.053052 35 H 2.164460 4.178694 3.549737 1.090386 2.748400 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222264 2.418972 2.721289 3.771367 3.750352 39 H 3.737025 3.885829 2.128282 3.605531 4.927422 40 H 5.167452 5.066104 3.424095 5.669142 6.472905 41 H 5.614124 5.714870 3.422368 5.378884 7.016230 42 H 4.981462 2.865658 3.744816 6.269336 5.554751 43 H 4.951057 5.404352 7.173268 5.815711 3.496371 44 H 6.468623 4.455866 4.879416 7.253571 7.021089 45 H 6.341201 6.895815 8.601045 6.865356 4.848990 46 H 4.563308 5.029614 6.129363 4.699303 3.712497 47 H 8.288473 8.711156 10.405278 8.628038 6.867636 48 H 7.039483 7.344175 8.494938 7.041076 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790902 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490673 4.159612 6.817217 4.214683 4.792350 22 C 6.646170 7.273231 1.367401 8.000518 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761984 1.475671 9.244405 9.134912 25 C 4.665167 4.190961 7.298572 5.279308 4.852625 26 C 9.114737 9.126645 2.510810 10.480571 10.494037 27 C 8.058026 7.516587 2.481969 9.365522 8.895321 28 C 10.301110 10.112681 3.780918 11.659910 11.493275 29 C 9.374973 8.680451 3.761655 10.664438 10.047829 30 C 10.420032 9.915767 4.270280 11.745828 11.293771 31 C 11.766766 11.134300 5.706053 13.077630 12.501984 32 H 2.754565 3.834605 4.311216 3.979142 4.803566 33 H 4.136552 4.474145 3.595218 5.461186 5.726722 34 H 2.925500 4.168559 4.665044 4.208026 5.167777 35 H 4.584848 3.832166 4.099933 5.608359 4.993951 36 H 3.407927 2.989432 5.353593 4.192826 3.844905 37 H 4.580510 4.618209 4.323662 5.546477 5.574691 38 H 4.000047 2.889827 4.899354 5.051129 4.203155 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387760 4.640388 7.064550 4.038731 5.153871 43 H 7.562233 8.310133 2.211255 8.906095 9.565533 44 H 5.550392 4.731353 8.028778 6.047014 5.284425 45 H 9.255540 9.529863 2.741096 10.621649 10.869813 46 H 7.277462 6.543033 2.667870 8.542938 7.913549 47 H 11.242531 11.148993 4.656681 12.608929 12.527312 48 H 9.698946 8.749920 4.629152 10.934651 10.085196 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793840 8.835349 0.000000 24 C 7.815534 2.539695 9.776172 0.000000 25 C 2.088440 7.703348 5.338615 7.996098 0.000000 26 C 8.937139 3.036215 11.083956 1.399896 9.193773 27 C 7.882874 3.763270 9.709787 1.399801 7.701629 28 C 9.963280 4.416397 12.180086 2.421224 10.007244 29 C 9.026212 4.946946 10.938701 2.420743 8.650909 30 C 10.005077 5.212045 12.116556 2.794831 9.762555 31 C 11.234754 6.624042 13.387474 4.230629 10.839735 32 H 4.831027 4.224209 4.836039 5.693069 5.969552 33 H 3.243690 3.828587 6.113498 4.583713 3.882213 34 H 2.647357 4.487343 5.156663 5.919518 4.135012 35 H 6.336105 4.873692 5.751244 4.903353 6.507538 36 H 6.022382 5.793518 4.350087 6.404958 6.493072 37 H 6.910321 4.663015 5.961819 5.391761 7.550941 38 H 3.710503 5.645982 5.099920 5.567270 3.194692 39 H 4.616715 7.252117 3.371122 7.379525 4.215824 40 H 4.696471 8.505549 2.160668 9.964101 6.001010 41 H 5.604510 9.412639 2.142998 9.806280 5.337811 42 H 1.080399 6.909023 4.871754 8.183133 3.147900 43 H 7.603208 1.079780 9.804562 2.944166 8.505558 44 H 3.132250 8.544223 5.901775 8.590510 1.080246 45 H 9.154324 2.749592 11.339723 2.161278 9.635723 46 H 7.196524 4.020897 8.792424 2.144873 6.898369 47 H 10.862862 5.081892 13.177283 3.404603 10.968166 48 H 9.294923 5.885240 11.078789 3.404178 8.681355 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074900 7.518572 8.387755 33 H 5.724560 4.787485 6.794061 6.022782 6.923401 34 H 6.984848 6.322491 8.189336 7.630358 8.475189 35 H 6.201050 4.735805 7.148491 5.915649 7.027952 36 H 7.666693 6.401576 8.731054 7.638407 8.720943 37 H 6.497539 5.640465 7.608554 6.886934 7.780732 38 H 6.924812 5.149672 7.760969 6.221466 7.457382 39 H 8.772269 6.956570 9.650643 8.027877 9.321801 40 H 11.142450 10.192725 12.370526 11.518840 12.544981 41 H 11.187971 9.439849 12.114728 10.513978 11.810239 42 H 9.236982 8.417050 10.346170 9.618860 10.521085 43 H 2.934379 4.300238 4.263925 5.301909 5.288479 44 H 9.791093 8.146056 10.496854 8.975615 10.125478 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236391 3.322794 0.000000 34 H 9.838754 2.599347 1.779409 0.000000 35 H 8.276777 3.058763 4.259739 4.719460 0.000000 36 H 10.007167 2.497069 4.737584 4.538234 1.776550 37 H 9.099194 2.478858 4.892907 4.857136 1.774753 38 H 8.622233 4.034567 2.556320 3.475373 3.465772 39 H 10.471516 4.284519 4.507677 4.623011 3.500547 40 H 13.903433 4.514610 6.141098 4.682128 6.489096 41 H 12.955048 5.776763 6.575483 6.169362 5.545285 42 H 11.799540 4.751286 3.639661 2.544306 6.733427 43 H 6.629438 5.160919 4.660301 5.261532 5.932036 44 H 11.106853 6.907167 4.771390 5.186528 7.116388 45 H 4.584848 6.835915 5.985273 7.040358 6.638586 46 H 4.601286 5.572674 4.241956 5.787953 3.924621 47 H 2.673355 8.952497 7.710945 9.048777 8.151715 48 H 2.675251 8.047999 6.473097 8.134725 6.157068 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807088 0.000000 39 H 3.112136 4.660652 2.414699 0.000000 40 H 5.009884 6.209468 6.026408 4.947787 0.000000 41 H 4.499228 6.267754 4.753825 2.497872 4.296042 42 H 6.248797 7.041065 4.525600 5.267601 4.288026 43 H 6.833543 5.631237 6.633593 8.310232 9.343373 44 H 7.179934 8.307802 3.719951 4.594420 6.798941 45 H 7.953368 6.666520 7.480547 9.285824 11.195892 46 H 5.599764 5.074407 4.191334 5.927629 9.422289 47 H 9.703189 8.499243 8.807769 10.712399 13.282497 48 H 7.902956 7.329394 6.275519 7.992174 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055942 0.000000 43 H 10.455581 7.578049 0.000000 44 H 5.572014 4.163240 9.349214 0.000000 45 H 11.632927 9.331832 2.300119 10.314465 0.000000 46 H 8.414600 7.799110 4.763046 7.313948 4.292612 47 H 13.168787 11.199502 4.723379 11.467336 2.457635 48 H 10.448726 9.981440 6.318033 8.882884 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526495631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104753388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2804 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000113 -0.000001714 -0.000001073 2 9 0.000000056 -0.000001198 -0.000000410 3 9 -0.000000067 0.000000885 -0.000000294 4 8 -0.000000148 0.000000754 0.000000176 5 7 0.000000187 -0.000000467 0.000001570 6 7 -0.000000027 -0.000000238 -0.000000690 7 7 -0.000000008 0.000000361 0.000002085 8 7 0.000000107 -0.000000325 0.000002539 9 7 -0.000000108 0.000001096 0.000000419 10 6 0.000000018 0.000000078 0.000000027 11 6 0.000000055 -0.000000192 -0.000000995 12 6 -0.000000017 -0.000000698 0.000000630 13 6 0.000000017 0.000000161 -0.000000079 14 6 -0.000000054 0.000000605 -0.000001597 15 6 0.000000098 -0.000000553 -0.000000966 16 6 0.000000024 -0.000000433 -0.000000317 17 6 -0.000000089 0.000001270 0.000000045 18 6 0.000000004 -0.000000628 -0.000000675 19 6 -0.000000031 -0.000000168 -0.000000421 20 6 -0.000000130 0.000001364 -0.000000034 21 6 -0.000000043 -0.000000983 0.000001713 22 6 0.000000129 -0.000001682 -0.000000934 23 6 0.000000029 0.000000699 -0.000000154 24 6 0.000000038 -0.000000347 -0.000000469 25 6 -0.000000175 0.000000233 0.000002596 26 6 0.000000033 -0.000000754 -0.000000622 27 6 -0.000000047 0.000000456 -0.000000116 28 6 0.000000006 -0.000000419 -0.000000425 29 6 -0.000000043 0.000000889 0.000000110 30 6 -0.000000029 0.000000396 0.000000036 31 6 0.000000026 0.000000841 0.000000157 32 1 0.000000079 -0.000000720 -0.000001184 33 1 0.000000052 -0.000000792 0.000000759 34 1 0.000000074 -0.000001256 0.000000453 35 1 -0.000000065 0.000001106 -0.000001389 36 1 -0.000000057 0.000000855 -0.000001674 37 1 0.000000000 0.000000357 -0.000002284 38 1 0.000000011 0.000000915 0.000000961 39 1 -0.000000090 0.000001675 0.000000151 40 1 0.000000066 -0.000000709 -0.000000519 41 1 -0.000000118 0.000002053 0.000000077 42 1 0.000000070 -0.000001518 0.000001644 43 1 0.000000139 -0.000002185 -0.000000942 44 1 -0.000000063 0.000000773 0.000003138 45 1 0.000000086 -0.000001465 -0.000000894 46 1 -0.000000064 0.000000872 -0.000000017 47 1 0.000000050 -0.000000797 -0.000000499 48 1 -0.000000095 0.000001547 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000036 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= -3.50D-11 DEPred=-4.96D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.52754921D-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= 3.14411413D-03 Quartic linear search produced a step of -0.19643. Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 -0.00000 0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 0.00000 -0.00000 0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -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 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.120025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717588 2.594872 2 9 0 -3.548890 -0.960058 1.777145 3 9 0 -6.994213 -0.946777 -1.385140 4 8 0 -0.814728 0.224326 -1.276497 5 7 0 -2.100900 2.015150 0.698654 6 7 0 1.550643 -1.061465 0.252435 7 7 0 -1.835310 2.723431 -0.423116 8 7 0 -3.641113 3.568939 0.632045 9 7 0 8.615204 1.016015 -1.665452 10 6 0 -1.510279 -0.227867 -0.142803 11 6 0 -0.881166 -1.590431 0.278645 12 6 0 -1.349935 0.812077 0.993769 13 6 0 -2.997592 -0.431980 -0.467431 14 6 0 -0.814173 -2.562922 -0.903281 15 6 0 0.483997 -1.421566 0.894146 16 6 0 -3.942759 -0.784152 0.493862 17 6 0 -3.470348 -0.264283 -1.768848 18 6 0 2.651111 -0.991322 1.079928 19 6 0 -5.287148 -0.962665 0.219544 20 6 0 -4.810675 -0.434004 -2.097305 21 6 0 -3.184574 2.525712 1.303050 22 6 0 2.406357 -1.310034 2.386949 23 6 0 -5.698074 -0.780116 -1.091673 24 6 0 3.944754 -0.575511 0.504434 25 6 0 -2.785561 3.642720 -0.415864 26 6 0 5.143237 -0.716542 1.213980 27 6 0 3.977272 -0.024068 -0.781761 28 6 0 6.345937 -0.307038 0.661181 29 6 0 5.175256 0.386846 -1.344817 30 6 0 6.365637 0.248589 -0.623070 31 6 0 7.609865 0.672958 -1.200416 32 1 0 -1.538169 -2.008875 1.046700 33 1 0 -0.293307 1.071686 1.084145 34 1 0 -1.708886 0.423951 1.946047 35 1 0 -0.148191 -2.172058 -1.673109 36 1 0 -1.807150 -2.710106 -1.334744 37 1 0 -0.434977 -3.531409 -0.568724 38 1 0 -0.996049 1.174843 -1.371518 39 1 0 -2.754123 -0.000358 -2.537216 40 1 0 -5.985248 -1.232242 1.001554 41 1 0 -5.166310 -0.301475 -3.111716 42 1 0 -3.592572 2.113097 2.214394 43 1 0 3.089865 -1.315477 3.222839 44 1 0 -2.856059 4.391356 -1.191431 45 1 0 5.145775 -1.161724 2.202970 46 1 0 3.049070 0.078159 -1.331580 47 1 0 7.270712 -0.420680 1.215316 48 1 0 5.193834 0.815753 -2.340318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742511 4.676589 0.000000 4 O 4.605623 4.266514 6.290416 0.000000 5 N 5.066108 3.480184 6.087670 2.960155 0.000000 6 N 2.560480 5.323557 8.701113 3.096106 4.795669 7 N 5.960097 4.620129 6.403921 2.831144 1.352985 8 N 7.148115 4.672426 5.975283 4.776759 2.188824 9 N 9.352005 12.795371 15.734835 9.471096 11.019173 10 C 3.850974 2.894519 5.668666 1.404825 2.467390 11 C 2.836695 3.124040 6.368031 2.390863 3.829410 12 C 3.657729 2.930792 6.372649 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855216 14 C 3.924685 4.151209 6.406013 2.812124 5.018028 15 C 1.746906 4.154137 7.832254 3.017837 4.304756 16 C 5.227054 1.353844 3.587265 3.733066 3.357153 17 C 6.243282 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239158 9.955442 4.363780 5.636120 19 C 6.532837 2.334024 2.342933 4.863088 4.387380 20 C 7.389348 4.108552 2.353286 4.132157 4.599851 21 C 5.930217 3.536677 5.813597 4.191254 1.341758 22 C 1.716892 5.996608 10.135647 5.113755 5.850005 23 C 7.487798 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610675 11.107175 5.144329 6.580212 25 C 7.092855 5.155339 6.302042 4.038600 2.088036 26 C 4.711250 8.713755 12.414755 6.525723 7.759203 27 C 4.967388 8.004198 11.026738 4.823870 6.579834 28 C 6.084898 9.978948 13.511340 7.437208 8.760310 29 C 6.286412 9.363307 12.242392 5.992577 7.731080 30 C 6.763060 10.272279 13.434852 7.210076 8.749283 31 C 8.194840 11.664065 14.694787 8.436872 9.985335 32 H 2.779299 2.382554 6.067150 3.302696 4.078061 33 H 3.339772 3.899621 7.421166 2.561744 2.075119 34 H 3.325795 2.308598 6.396123 3.350248 2.059509 35 H 4.385401 4.993791 6.960765 2.518775 5.193366 36 H 4.793112 3.972428 5.478822 3.098256 5.152577 37 H 3.834858 4.670268 7.097213 3.840664 5.928395 38 H 5.210807 4.581362 6.362345 0.972311 2.492474 39 H 6.448019 4.490700 4.494591 2.324037 3.867794 40 H 6.939645 2.571278 2.606877 5.834843 5.072027 41 H 8.342157 5.191410 2.595902 4.751921 5.411322 42 H 5.804336 3.104411 5.821566 4.844605 2.128884 43 H 2.454333 6.803632 11.093153 6.153118 6.663980 44 H 8.041775 6.158741 6.757035 4.640949 3.128744 45 H 4.446547 8.707421 12.660965 7.039561 8.054179 46 H 4.890842 7.367167 10.095589 3.866954 5.864809 47 H 6.788565 10.847597 14.509557 8.485252 9.696769 48 H 7.106885 9.825591 12.351817 6.130605 7.992938 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661703 12.728442 0.000000 10 C 3.196927 2.982345 4.422282 10.314606 0.000000 11 C 2.488812 4.473508 5.861851 10.037635 1.558840 12 C 3.531726 2.428256 3.602864 10.315864 1.548867 13 C 4.647677 3.362958 4.198848 11.763884 1.535951 14 C 3.030248 5.405442 6.924488 10.114487 2.552522 15 C 1.295839 4.929033 6.479997 8.866221 2.545057 16 C 5.505693 4.193486 4.365716 12.868787 2.575219 17 C 5.470962 3.662073 4.526261 12.153617 2.547002 18 C 1.378657 6.015522 7.783872 6.865633 4.403986 19 C 6.838583 5.090727 4.838906 14.168407 3.864707 20 C 6.810386 4.650280 4.984053 13.510858 3.841248 21 C 6.032737 2.199830 1.321740 12.260748 3.532132 22 C 2.313047 6.492846 7.965925 7.770600 4.786519 23 C 7.377647 5.257638 5.110437 14.436940 4.329314 24 C 2.455896 6.719562 8.645122 5.390219 5.504285 25 C 6.432624 1.322165 1.354816 11.765989 4.084403 26 C 3.735007 7.950699 9.791262 4.831918 6.808006 27 C 2.834481 6.439215 8.540980 4.834573 5.528383 28 C 4.871456 8.791601 10.712853 3.509026 7.897645 29 C 4.217421 7.446959 9.579252 3.511681 6.820490 30 C 5.066253 8.568568 10.617678 2.595390 7.904918 31 C 6.467856 9.696389 11.761340 1.159592 9.225348 32 H 3.327041 4.964209 5.975476 10.936028 2.141888 33 H 2.939767 2.716224 4.201008 9.323356 2.162235 34 H 3.962235 3.304016 3.918042 10.953551 2.197181 35 H 2.797709 5.326788 7.104455 9.325286 2.824358 36 H 4.063487 5.509555 6.830673 11.073338 2.769543 37 H 3.273776 6.411330 7.882645 10.187622 3.500153 38 H 3.758183 2.000488 4.091739 9.617058 1.934366 39 H 5.238235 3.568285 4.854981 11.447907 2.707789 40 H 7.574958 5.907539 5.355636 15.011355 4.726909 41 H 7.550665 5.241582 5.596612 13.919683 4.710246 42 H 6.354509 3.227528 2.150735 12.856383 3.920770 43 H 3.355149 7.339149 8.710671 7.736964 5.802737 44 H 7.158005 2.101002 2.148895 11.966933 4.924223 45 H 4.091407 8.409893 10.102296 5.634197 7.118833 46 H 2.460311 5.628494 7.797430 5.654457 4.721706 47 H 5.835832 9.771875 11.632936 3.488634 8.887489 48 H 4.849656 7.531519 9.719634 3.493039 7.131855 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490289 17 C 3.557352 3.645100 1.394742 3.617763 4.905882 18 C 3.671235 4.389537 5.883454 4.290832 2.217207 19 C 4.450872 4.387571 2.448597 4.881502 5.828532 20 C 4.735346 4.804600 2.437983 4.682949 6.160975 21 C 4.826773 2.529446 3.452175 6.031658 5.404315 22 C 3.915531 4.533656 6.174232 4.771494 2.436466 23 C 5.073163 5.078431 2.793471 5.202536 6.524794 24 C 4.936654 5.495324 7.011512 5.345919 3.583926 25 C 5.612035 3.472841 4.080539 6.529466 6.168721 26 C 6.158894 6.674313 8.317525 6.586551 4.723121 27 C 5.213672 5.677216 6.993849 5.423882 4.118815 28 C 7.350133 7.783925 9.412275 7.668359 5.971498 29 C 6.574611 6.944633 8.260492 6.690990 5.503746 30 C 7.530687 7.903274 9.389220 7.715749 6.299608 31 C 8.911125 9.225606 10.690009 9.029043 7.717008 32 H 1.093918 2.827721 2.628518 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175109 2.618512 34 H 2.742824 1.089183 2.866751 4.223812 3.053057 35 H 2.164460 4.178695 3.549734 1.090386 2.748400 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418970 2.721292 3.771368 3.750348 39 H 3.737027 3.885827 2.128282 3.605535 4.927423 40 H 5.167451 5.066106 3.424095 5.669137 6.472906 41 H 5.614126 5.714868 3.422368 5.378886 7.016231 42 H 4.981463 2.865658 3.744810 6.269334 5.554755 43 H 4.951057 5.404356 7.173269 5.815711 3.496371 44 H 6.468625 4.455866 4.879424 7.253572 7.021087 45 H 6.341201 6.895818 8.601046 6.865357 4.848990 46 H 4.563308 5.029625 6.129366 4.699298 3.712497 47 H 8.288473 8.711161 10.405279 8.628037 6.867636 48 H 7.039483 7.344186 8.494940 7.041070 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790903 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490678 4.159603 6.817223 4.214686 4.792342 22 C 6.646173 7.273232 1.367401 8.000521 8.541752 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761985 1.475671 9.244407 9.134912 25 C 4.665179 4.190963 7.298571 5.279322 4.852629 26 C 9.114739 9.126645 2.510810 10.480573 10.494037 27 C 8.058029 7.516587 2.481969 9.365525 8.895320 28 C 10.301112 10.112681 3.780917 11.659912 11.493275 29 C 9.374976 8.680451 3.761655 10.664441 10.047828 30 C 10.420035 9.915767 4.270280 11.745830 11.293771 31 C 11.766769 11.134300 5.706053 13.077633 12.501983 32 H 2.754565 3.834608 4.311216 3.979143 4.803570 33 H 4.136553 4.474145 3.595221 5.461187 5.726722 34 H 2.925499 4.168556 4.665054 4.208025 5.167773 35 H 4.584844 3.832165 4.099932 5.608355 4.993949 36 H 3.407922 2.989435 5.353592 4.192821 3.844906 37 H 4.580507 4.618212 4.323660 5.546474 5.574693 38 H 4.000051 2.889829 4.899350 5.051134 4.203158 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387759 4.640376 7.064560 4.038727 5.153858 43 H 7.562237 8.310134 2.211255 8.906099 9.565535 44 H 5.550406 4.731357 8.028774 6.047031 5.284433 45 H 9.255542 9.529864 2.741096 10.621651 10.869813 46 H 7.277465 6.543033 2.667870 8.542940 7.913548 47 H 11.242533 11.148994 4.656681 12.608931 12.527312 48 H 9.698949 8.749920 4.629152 10.934654 10.085195 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793838 8.835351 0.000000 24 C 7.815542 2.539695 9.776173 0.000000 25 C 2.088440 7.703347 5.338625 7.996097 0.000000 26 C 8.937146 3.036215 11.083957 1.399895 9.193770 27 C 7.882883 3.763270 9.709788 1.399801 7.701631 28 C 9.963288 4.416397 12.180086 2.421224 10.007241 29 C 9.026223 4.946947 10.938701 2.420743 8.650912 30 C 10.005087 5.212046 12.116557 2.794831 9.762555 31 C 11.234765 6.624042 13.387475 4.230629 10.839736 32 H 4.831029 4.224208 4.836041 5.693069 5.969556 33 H 3.243691 3.828587 6.113498 4.583720 3.882212 34 H 2.647357 4.487351 5.156660 5.919528 4.135012 35 H 6.336102 4.873692 5.751240 4.903352 6.507536 36 H 6.022379 5.793517 4.350085 6.404957 6.493075 37 H 6.910321 4.663013 5.961818 5.391757 7.550942 38 H 3.710499 5.645977 5.099924 5.567267 3.194690 39 H 4.616704 7.252118 3.371122 7.379525 4.215819 40 H 4.696477 8.505552 2.160668 9.964104 6.001027 41 H 5.604500 9.412640 2.142998 9.806279 5.337813 42 H 1.080399 6.909034 4.871744 8.183145 3.147900 43 H 7.603217 1.079780 9.804565 2.944166 8.505558 44 H 3.132249 8.544219 5.901790 8.590505 1.080246 45 H 9.154329 2.749591 11.339724 2.161278 9.635718 46 H 7.196534 4.020897 8.792424 2.144873 6.898373 47 H 10.862869 5.081892 13.177284 3.404603 10.968163 48 H 9.294935 5.885240 11.078789 3.404178 8.681360 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724564 4.787497 6.794067 6.022794 6.923411 34 H 6.984857 6.322503 8.189347 7.630371 8.475201 35 H 6.201051 4.735801 7.148490 5.915645 7.027950 36 H 7.666692 6.401573 8.731053 7.638403 8.720941 37 H 6.497537 5.640458 7.608550 6.886926 7.780726 38 H 6.924808 5.149672 7.760966 6.221467 7.457381 39 H 8.772268 6.956570 9.650642 8.027876 9.321800 40 H 11.142453 10.192728 12.370529 11.518843 12.544984 41 H 11.187970 9.439848 12.114727 10.513976 11.810238 42 H 9.236994 8.417064 10.346183 9.618874 10.521099 43 H 2.934379 4.300239 4.263924 5.301910 5.288479 44 H 9.791086 8.146054 10.496848 8.975614 10.125474 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236403 3.322791 0.000000 34 H 9.838767 2.599348 1.779409 0.000000 35 H 8.276774 3.058763 4.259740 4.719462 0.000000 36 H 10.007164 2.497068 4.737584 4.538233 1.776550 37 H 9.099188 2.478858 4.892906 4.857138 1.774753 38 H 8.622233 4.034567 2.556319 3.475372 3.465771 39 H 10.471515 4.284523 4.507676 4.623008 3.500549 40 H 13.903436 4.514610 6.141099 4.682127 6.489091 41 H 12.955046 5.776767 6.575482 6.169358 5.545284 42 H 11.799556 4.751287 3.639663 2.544307 6.733423 43 H 6.629439 5.160918 4.660302 5.261541 5.932036 44 H 11.106850 6.907172 4.771389 5.186529 7.116387 45 H 4.584848 6.835915 5.985274 7.040365 6.638588 46 H 4.601286 5.572674 4.241970 5.787966 3.924615 47 H 2.673355 8.952496 7.710950 9.048787 8.151715 48 H 2.675251 8.047999 6.473112 8.134739 6.157063 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112143 4.660656 2.414700 0.000000 40 H 5.009878 6.209464 6.026412 4.947787 0.000000 41 H 4.499232 6.267757 4.753828 2.497872 4.296042 42 H 6.248792 7.041065 4.525596 5.267588 4.288026 43 H 6.833543 5.631236 6.633589 8.310232 9.343377 44 H 7.179939 8.307804 3.719949 4.594418 6.798961 45 H 7.953368 6.666520 7.480542 9.285824 11.195894 46 H 5.599760 5.074398 4.191336 5.927628 9.422291 47 H 9.703188 8.499240 8.807766 10.712398 13.282500 48 H 7.902951 7.329385 6.275522 7.992173 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055927 0.000000 43 H 10.455582 7.578063 0.000000 44 H 5.572020 4.163240 9.349210 0.000000 45 H 11.632927 9.331843 2.300117 10.314456 0.000000 46 H 8.414599 7.799123 4.763047 7.313949 4.292612 47 H 13.168786 11.199515 4.723378 11.467328 2.457635 48 H 10.448724 9.981455 6.318034 8.882886 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521590488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099848418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000077 -0.000001644 -0.000001079 2 9 0.000000101 -0.000001161 -0.000000469 3 9 -0.000000073 0.000000901 -0.000000275 4 8 -0.000000120 0.000000919 0.000000237 5 7 0.000000200 -0.000000390 0.000001301 6 7 -0.000000071 -0.000000092 -0.000000640 7 7 -0.000000290 -0.000000070 0.000001964 8 7 -0.000000137 -0.000000330 0.000002506 9 7 -0.000000113 0.000001132 0.000000438 10 6 -0.000000064 0.000000089 0.000000075 11 6 -0.000000015 -0.000000131 -0.000000923 12 6 -0.000000050 -0.000000618 0.000000624 13 6 -0.000000025 0.000000241 -0.000000067 14 6 -0.000000030 0.000000585 -0.000001621 15 6 0.000000197 -0.000000772 -0.000001017 16 6 0.000000013 -0.000000327 -0.000000335 17 6 0.000000009 0.000001126 0.000000095 18 6 -0.000000054 -0.000000738 -0.000000747 19 6 0.000000049 -0.000000118 -0.000000363 20 6 -0.000000138 0.000001330 -0.000000061 21 6 0.000000315 -0.000000963 0.000002016 22 6 0.000000139 -0.000001697 -0.000000873 23 6 -0.000000035 0.000000690 -0.000000176 24 6 0.000000058 -0.000000350 -0.000000472 25 6 0.000000110 0.000000240 0.000002656 26 6 0.000000105 -0.000000818 -0.000000618 27 6 -0.000000046 0.000000528 -0.000000153 28 6 0.000000024 -0.000000458 -0.000000417 29 6 -0.000000047 0.000000917 0.000000127 30 6 -0.000000042 0.000000410 0.000000013 31 6 0.000000012 0.000000809 0.000000160 32 1 0.000000053 -0.000000716 -0.000001189 33 1 0.000000019 -0.000000776 0.000000765 34 1 0.000000102 -0.000001283 0.000000402 35 1 -0.000000068 0.000001092 -0.000001371 36 1 -0.000000045 0.000000865 -0.000001665 37 1 -0.000000008 0.000000361 -0.000002272 38 1 -0.000000003 0.000000900 0.000000896 39 1 -0.000000105 0.000001625 0.000000149 40 1 0.000000041 -0.000000665 -0.000000515 41 1 -0.000000123 0.000002022 0.000000047 42 1 0.000000082 -0.000001465 0.000001725 43 1 0.000000130 -0.000002151 -0.000000935 44 1 -0.000000107 0.000000764 0.000003079 45 1 0.000000092 -0.000001490 -0.000000922 46 1 -0.000000061 0.000000903 0.000000008 47 1 0.000000045 -0.000000821 -0.000000518 48 1 -0.000000102 0.000001596 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000000861 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 0.000000107 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= -1.50D-11 DEPred=-8.12D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.66434583D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.095243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751540 -1.717623 2.594849 2 9 0 -3.548867 -0.959985 1.777164 3 9 0 -6.994232 -0.946754 -1.385076 4 8 0 -0.814735 0.224305 -1.276539 5 7 0 -2.100877 2.015148 0.698624 6 7 0 1.550642 -1.061474 0.252422 7 7 0 -1.835350 2.723399 -0.423179 8 7 0 -3.641091 3.568937 0.632064 9 7 0 8.615208 1.016071 -1.665384 10 6 0 -1.510274 -0.227874 -0.142830 11 6 0 -0.881168 -1.590440 0.278619 12 6 0 -1.349899 0.812080 0.993728 13 6 0 -2.997593 -0.431978 -0.467435 14 6 0 -0.814178 -2.562933 -0.903305 15 6 0 0.483994 -1.421584 0.894126 16 6 0 -3.942752 -0.784110 0.493881 17 6 0 -3.470363 -0.264316 -1.768851 18 6 0 2.651105 -0.991340 1.079921 19 6 0 -5.287146 -0.962614 0.219586 20 6 0 -4.810697 -0.434031 -2.097286 21 6 0 -3.184512 2.525729 1.303071 22 6 0 2.406347 -1.310064 2.386938 23 6 0 -5.698087 -0.780100 -1.091632 24 6 0 3.944751 -0.575517 0.504439 25 6 0 -2.785599 3.642690 -0.415896 26 6 0 5.143233 -0.716576 1.213982 27 6 0 3.977272 -0.024031 -0.781737 28 6 0 6.345935 -0.307058 0.661198 29 6 0 5.175257 0.386898 -1.344778 30 6 0 6.365637 0.248614 -0.623034 31 6 0 7.609867 0.673000 -1.200362 32 1 0 -1.538176 -2.008879 1.046673 33 1 0 -0.293268 1.071690 1.084068 34 1 0 -1.708820 0.423964 1.946021 35 1 0 -0.148189 -2.172075 -1.673131 36 1 0 -1.807154 -2.710110 -1.334773 37 1 0 -0.434992 -3.531423 -0.568746 38 1 0 -0.996074 1.174817 -1.371578 39 1 0 -2.754145 -0.000423 -2.537236 40 1 0 -5.985240 -1.232159 1.001612 41 1 0 -5.166342 -0.301529 -3.111696 42 1 0 -3.592460 2.113137 2.214449 43 1 0 3.089850 -1.315510 3.222831 44 1 0 -2.856141 4.391305 -1.191480 45 1 0 5.145767 -1.161794 2.202957 46 1 0 3.049071 0.078217 -1.331553 47 1 0 7.270709 -0.420721 1.215329 48 1 0 5.193838 0.815840 -2.340264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442536 0.000000 3 F 8.742484 4.676589 0.000000 4 O 4.605643 4.266511 6.290416 0.000000 5 N 5.066116 3.480135 6.087660 2.960161 0.000000 6 N 2.560480 5.323544 8.701117 3.096120 4.795653 7 N 5.960132 4.620061 6.403853 2.831139 1.352985 8 N 7.148108 4.672353 5.975271 4.776779 2.188824 9 N 9.352002 12.795337 15.734862 9.471110 11.019127 10 C 3.850979 2.894516 5.668665 1.404826 2.467388 11 C 2.836694 3.124056 6.368027 2.390864 3.829407 12 C 3.657736 2.930776 6.372653 2.405410 1.448594 13 C 5.008639 2.370847 4.132818 2.418724 2.855210 14 C 3.924679 4.151250 6.406029 2.812116 5.018027 15 C 1.746905 4.154130 7.832247 3.017853 4.304753 16 C 5.227034 1.353843 3.587264 3.733066 3.357123 17 C 6.243271 3.614462 3.609800 2.744718 3.627655 18 C 2.535911 6.239134 9.955438 4.363800 5.636106 19 C 6.532812 2.334024 2.342933 4.863088 4.387352 20 C 7.389331 4.108552 2.353286 4.132159 4.599861 21 C 5.930197 3.536625 5.813625 4.191275 1.341758 22 C 1.716892 5.996578 10.135629 5.113778 5.850000 23 C 7.487775 3.589080 1.339357 4.989002 4.894727 24 C 3.983820 7.610647 11.107180 5.144347 6.580187 25 C 7.092876 5.155260 6.301976 4.038610 2.088036 26 C 4.711248 8.713726 12.414755 6.525744 7.759190 27 C 4.967387 8.004170 11.026755 4.823881 6.579788 28 C 6.084896 9.978917 13.511347 7.437228 8.760289 29 C 6.286410 9.363277 12.242415 5.992588 7.731029 30 C 6.763058 10.272247 13.434870 7.210091 8.749245 31 C 8.194837 11.664032 14.694809 8.436886 9.985291 32 H 2.779294 2.382577 6.067130 3.302695 4.078059 33 H 3.339813 3.899616 7.421166 2.561730 2.075121 34 H 3.325769 2.308592 6.396144 3.350245 2.059508 35 H 4.385395 4.993826 6.960797 2.518770 5.193366 36 H 4.793107 3.972487 5.478845 3.098237 5.152576 37 H 3.834848 4.670311 7.097221 3.840659 5.928393 38 H 5.210845 4.581343 6.362322 0.972311 2.492485 39 H 6.448015 4.490700 4.494592 2.324041 3.867826 40 H 6.939617 2.571279 2.606876 5.834842 5.071990 41 H 8.342140 5.191410 2.595903 4.751924 5.411341 42 H 5.804288 3.104384 5.821647 4.844631 2.128884 43 H 2.454334 6.803596 11.093129 6.153142 6.663974 44 H 8.041806 6.158653 6.756933 4.640955 3.128744 45 H 4.446545 8.707393 12.660956 7.039585 8.054180 46 H 4.890841 7.367141 10.095611 3.866958 5.864749 47 H 6.788564 10.847566 14.509561 8.485274 9.696755 48 H 7.106883 9.825561 12.351849 6.130610 7.992875 6 7 8 9 10 6 N 0.000000 7 N 5.123148 0.000000 8 N 6.966988 2.255919 0.000000 9 N 7.609354 10.661717 12.728403 0.000000 10 C 3.196923 2.982328 4.422286 10.314599 0.000000 11 C 2.488813 4.473499 5.861848 10.037640 1.558840 12 C 3.531696 2.428256 3.602863 10.315805 1.548867 13 C 4.647677 3.362911 4.198846 11.763889 1.535951 14 C 3.030257 5.405425 6.924494 10.114512 2.552523 15 C 1.295840 4.929050 6.479992 8.866222 2.545059 16 C 5.505689 4.193419 4.365674 12.868778 2.575219 17 C 5.470968 3.662040 4.526297 12.153646 2.547002 18 C 1.378656 6.015553 7.783857 6.865633 4.403984 19 C 6.838581 5.090652 4.838862 14.168407 3.864706 20 C 6.810392 4.650235 4.984083 13.510894 3.841249 21 C 6.032708 2.199830 1.321740 12.260677 3.532143 22 C 2.313047 6.492887 7.965911 7.770596 4.786521 23 C 7.377650 5.257573 5.110428 14.436960 4.329314 24 C 2.455896 6.719590 8.645102 5.390218 5.504281 25 C 6.432635 1.322165 1.354816 11.765999 4.084395 26 C 3.735005 7.950745 9.791251 4.831917 6.808004 27 C 2.834485 6.439216 8.540942 4.834573 5.528373 28 C 4.871455 8.791642 10.712836 3.509025 7.897642 29 C 4.217425 7.446959 9.579210 3.511681 6.820480 30 C 5.066255 8.568588 10.617647 2.595390 7.904911 31 C 6.467858 9.696405 11.761304 1.159592 9.225341 32 H 3.327041 4.964195 5.975465 10.936031 2.141886 33 H 2.939732 2.716239 4.201008 9.323279 2.162232 34 H 3.962182 3.304016 3.918036 10.953464 2.197183 35 H 2.797716 5.326777 7.104470 9.325313 2.824360 36 H 4.063493 5.509520 6.830681 11.073362 2.769541 37 H 3.273790 6.411317 7.882647 10.187660 3.500153 38 H 3.758209 2.000488 4.091761 9.617082 1.934363 39 H 5.238244 3.568280 4.855045 11.447950 2.707790 40 H 7.574954 5.907458 5.355569 15.011345 4.726908 41 H 7.550674 5.241547 5.596663 13.919734 4.710247 42 H 6.354463 3.227528 2.150735 12.856275 3.920791 43 H 3.355149 7.339195 8.710652 7.736957 5.802738 44 H 7.158029 2.101002 2.148894 11.966981 4.924209 45 H 4.091403 8.409953 10.102296 5.634197 7.118834 46 H 2.460318 5.628472 7.797383 5.654458 4.721692 47 H 5.835831 9.771925 11.632925 3.488633 8.887488 48 H 4.849661 7.531499 9.719581 3.493039 7.131842 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529343 0.000000 14 C 1.532049 3.908509 3.081924 0.000000 15 C 1.506994 2.891771 3.867120 2.493730 0.000000 16 C 3.173295 3.085540 1.393360 3.860611 4.490284 17 C 3.557339 3.645112 1.394742 3.617752 4.905879 18 C 3.671235 4.389509 5.883451 4.290837 2.217206 19 C 4.450875 4.387568 2.448596 4.881531 5.828526 20 C 4.735335 4.804611 2.437984 4.682945 6.160970 21 C 4.826774 2.529445 3.452196 6.031671 5.404299 22 C 3.915531 4.533642 6.174225 4.771495 2.436466 23 C 5.073159 5.078435 2.793470 5.202550 6.524788 24 C 4.936655 5.495284 7.011511 5.345930 3.583926 25 C 5.612028 3.472841 4.080505 6.529458 6.168732 26 C 6.158892 6.674284 8.317524 6.586553 4.723119 27 C 5.213677 5.677156 6.993851 5.423909 4.118818 28 C 7.350133 7.783887 9.412276 7.668367 5.971497 29 C 6.574616 6.944570 8.260495 6.691019 5.503749 30 C 7.530690 7.903222 9.389223 7.715769 6.299609 31 C 8.911129 9.225550 10.690012 9.029066 7.717009 32 H 1.093918 2.827731 2.628505 2.152571 2.111245 33 H 2.842765 1.091800 3.461438 4.175103 2.618516 34 H 2.742820 1.089183 2.866765 4.223813 3.053024 35 H 2.164459 4.178687 3.549752 1.090386 2.748400 36 H 2.171207 4.246978 2.712804 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726894 38 H 3.222266 2.418975 2.721276 3.771357 3.750375 39 H 3.737009 3.885842 2.128281 3.605504 4.927421 40 H 5.167459 5.066100 3.424094 5.669176 6.472899 41 H 5.614111 5.714882 3.422368 5.378873 7.016226 42 H 4.981469 2.865657 3.744861 6.269360 5.554726 43 H 4.951057 5.404342 7.173260 5.815712 3.496371 44 H 6.468615 4.455867 4.879376 7.253557 7.021106 45 H 6.341196 6.895802 8.601043 6.865348 4.848985 46 H 4.563316 5.029555 6.129367 4.699336 3.712502 47 H 8.288472 8.711130 10.405280 8.628040 6.867634 48 H 7.039491 7.344114 8.494945 7.041109 6.135958 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623092 6.790908 0.000000 19 C 1.383653 2.782481 7.984788 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490666 4.159659 6.817184 4.214682 4.792399 22 C 6.646153 7.273231 1.367401 8.000498 8.541746 23 C 2.365390 2.384829 8.629558 1.386173 1.385123 24 C 7.890268 7.761998 1.475671 9.244399 9.134925 25 C 4.665111 4.190953 7.298592 5.279242 4.852603 26 C 9.114726 9.126657 2.510810 10.480561 10.494048 27 C 8.058021 7.516608 2.481969 9.365523 8.895345 28 C 10.301099 10.112698 3.780917 11.659903 11.493293 29 C 9.374968 8.680476 3.761655 10.664441 10.047859 30 C 10.420025 9.915790 4.270280 11.745826 11.293798 31 C 11.766760 11.134326 5.706052 13.077630 12.502015 32 H 2.754564 3.834582 4.311215 3.979136 4.803542 33 H 4.136550 4.474147 3.595197 5.461185 5.726725 34 H 2.925509 4.168577 4.664993 4.208039 5.167797 35 H 4.584877 3.832172 4.099937 5.608391 4.993964 36 H 3.407966 2.989414 5.353596 4.192865 3.844897 37 H 4.580533 4.618194 4.323669 5.546499 5.574681 38 H 4.000030 2.889815 4.899388 5.051110 4.203140 39 H 3.348824 1.083062 6.578941 3.865485 2.147319 40 H 2.151812 3.864814 8.640058 1.082384 3.408772 41 H 3.838000 2.163554 8.897077 3.398392 1.083083 42 H 3.387787 4.640460 7.064492 4.038773 5.153953 43 H 7.562212 8.310132 2.211255 8.906070 9.565527 44 H 5.550323 4.731325 8.028816 6.046928 5.284378 45 H 9.255526 9.529870 2.741095 10.621634 10.869816 46 H 7.277459 6.543055 2.667871 8.542943 7.913576 47 H 11.242519 11.149009 4.656681 12.608920 12.527329 48 H 9.698943 8.749950 4.629152 10.934659 10.085234 21 22 23 24 25 21 C 0.000000 22 C 6.866278 0.000000 23 C 4.793867 8.835336 0.000000 24 C 7.815493 2.539694 9.776176 0.000000 25 C 2.088440 7.703372 5.338565 7.996117 0.000000 26 C 8.937104 3.036214 11.083957 1.399895 9.193806 27 C 7.882820 3.763268 9.709801 1.399801 7.701629 28 C 9.963237 4.416395 12.180092 2.421224 10.007274 29 C 9.026154 4.946943 10.938720 2.420742 8.650909 30 C 10.005023 5.212043 12.116570 2.794831 9.762570 31 C 11.234696 6.624038 13.387492 4.230628 10.839748 32 H 4.831028 4.224206 4.836022 5.693069 5.969540 33 H 3.243684 3.828595 6.113498 4.583674 3.882222 34 H 2.647351 4.487300 5.156681 5.919458 4.135009 35 H 6.336118 4.873693 5.751269 4.903363 6.507538 36 H 6.022403 5.793518 4.350105 6.404967 6.493054 37 H 6.910329 4.663015 5.961825 5.391776 7.550934 38 H 3.710522 5.646020 5.099901 5.567303 3.194702 39 H 4.616775 7.252125 3.371122 7.379547 4.215844 40 H 4.696453 8.505524 2.160668 9.964090 6.000932 41 H 5.604570 9.412637 2.142998 9.806300 5.337803 42 H 1.080399 6.908961 4.871823 8.183065 3.147900 43 H 7.603172 1.079780 9.804545 2.944164 8.505585 44 H 3.132249 8.544265 5.901699 8.590553 1.080246 45 H 9.154298 2.749592 11.339717 2.161278 9.635767 46 H 7.196465 4.020895 8.792442 2.144873 6.898352 47 H 10.862823 5.081891 13.177287 3.404603 10.968205 48 H 9.294857 5.885237 11.078815 3.404178 8.681341 26 27 28 29 30 26 C 0.000000 27 C 2.412878 0.000000 28 C 1.385556 2.787962 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140266 8.074899 7.518575 8.387757 33 H 5.724536 4.787415 6.794025 6.022708 6.923343 34 H 6.984793 6.322420 8.189275 7.630285 8.475119 35 H 6.201052 4.735832 7.148498 5.915678 7.027971 36 H 7.666694 6.401597 8.731060 7.638431 8.720959 37 H 6.497543 5.640499 7.608564 6.886970 7.780757 38 H 6.924852 5.149691 7.761007 6.221485 7.457410 39 H 8.772290 6.956601 9.650671 8.027913 9.321835 40 H 11.142434 10.192720 12.370512 11.518837 12.544973 41 H 11.187989 9.439883 12.114754 10.514020 11.810277 42 H 9.236912 8.416974 10.346092 9.618777 10.521001 43 H 2.934379 4.300233 4.263921 5.301903 5.288473 44 H 9.791153 8.146079 10.496915 8.975641 10.125523 45 H 1.084572 3.401218 2.132603 3.871141 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236329 3.322815 0.000000 34 H 9.838682 2.599360 1.779409 0.000000 35 H 8.276799 3.058763 4.259719 4.719453 0.000000 36 H 10.007186 2.497070 4.737579 4.538248 1.776550 37 H 9.099223 2.478857 4.892905 4.857136 1.774753 38 H 8.622259 4.034567 2.556320 3.475377 3.465765 39 H 10.471555 4.284493 4.507680 4.623029 3.500536 40 H 13.903426 4.514610 6.141096 4.682139 6.489134 41 H 12.955092 5.776735 6.575486 6.169384 5.545293 42 H 11.799451 4.751295 3.639648 2.544300 6.733448 43 H 6.629432 5.160916 4.660314 5.261487 5.932036 44 H 11.106898 6.907150 4.771402 5.186526 7.116386 45 H 4.584848 6.835908 5.985271 7.040313 6.638576 46 H 4.601286 5.572680 4.241868 5.787880 3.924661 47 H 2.673354 8.952494 7.710919 9.048720 8.151717 48 H 2.675252 8.048006 6.473009 8.134647 6.157106 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968861 4.807082 0.000000 39 H 3.112091 4.660621 2.414696 0.000000 40 H 5.009934 6.209501 6.026387 4.947787 0.000000 41 H 4.499207 6.267734 4.753813 2.497872 4.296041 42 H 6.248841 7.041082 4.525622 5.267677 4.288051 43 H 6.833543 5.631237 6.633634 8.310241 9.343342 44 H 7.179902 8.307790 3.719957 4.594424 6.798842 45 H 7.953359 6.666509 7.480592 9.285839 11.195870 46 H 5.599794 5.074452 4.191340 5.927661 9.422288 47 H 9.703191 8.499247 8.807811 10.712426 13.282481 48 H 7.902988 7.329440 6.275527 7.992216 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.056034 0.000000 43 H 10.455578 7.577976 0.000000 44 H 5.571979 4.163240 9.349262 0.000000 45 H 11.632935 9.331769 2.300123 10.314535 0.000000 46 H 8.414637 7.799036 4.763041 7.313950 4.292612 47 H 13.168811 11.199425 4.723377 11.467406 2.457636 48 H 10.448778 9.981354 6.318025 8.882895 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482260 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832973 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7537908168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7116165559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000002 0.000003 0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000140 -0.000001630 -0.000000758 2 9 0.000000188 -0.000001287 -0.000000230 3 9 -0.000000098 0.000000875 -0.000000337 4 8 -0.000000333 0.000000657 0.000000048 5 7 -0.000000124 -0.000000310 0.000001936 6 7 -0.000000118 -0.000000445 -0.000000828 7 7 0.000000158 0.000000605 0.000002059 8 7 0.000000311 -0.000000232 0.000002975 9 7 0.000000034 0.000001162 0.000000348 10 6 0.000000229 0.000000253 -0.000000174 11 6 0.000000220 -0.000000627 -0.000000701 12 6 0.000000001 -0.000000802 0.000000610 13 6 0.000000003 0.000000182 0.000000129 14 6 -0.000000064 0.000000704 -0.000001513 15 6 -0.000000117 -0.000000350 -0.000001358 16 6 0.000000211 -0.000000214 -0.000000662 17 6 -0.000000352 0.000001187 -0.000000247 18 6 0.000000352 -0.000000217 -0.000000411 19 6 -0.000000343 -0.000000263 -0.000000466 20 6 0.000000265 0.000001443 -0.000000045 21 6 -0.000000467 -0.000001072 0.000001507 22 6 0.000000053 -0.000001888 -0.000001134 23 6 -0.000000007 0.000000638 0.000000026 24 6 -0.000000145 -0.000000299 -0.000000473 25 6 -0.000000207 0.000000070 0.000002216 26 6 -0.000000139 -0.000000905 -0.000000562 27 6 0.000000033 0.000000445 0.000000009 28 6 0.000000203 -0.000000422 -0.000000360 29 6 -0.000000198 0.000000956 -0.000000057 30 6 -0.000000055 0.000000423 0.000000073 31 6 -0.000000040 0.000000750 0.000000144 32 1 -0.000000024 -0.000000681 -0.000001175 33 1 0.000000138 -0.000000765 0.000000839 34 1 0.000000084 -0.000001339 0.000000440 35 1 -0.000000075 0.000001068 -0.000001405 36 1 -0.000000042 0.000000868 -0.000001671 37 1 -0.000000012 0.000000347 -0.000002266 38 1 -0.000000003 0.000000882 0.000000917 39 1 -0.000000009 0.000001756 0.000000266 40 1 0.000000087 -0.000000726 -0.000000461 41 1 -0.000000131 0.000002042 0.000000108 42 1 0.000000204 -0.000001534 0.000001457 43 1 0.000000148 -0.000002262 -0.000000937 44 1 -0.000000011 0.000000799 0.000003186 45 1 0.000000125 -0.000001422 -0.000000951 46 1 -0.000000031 0.000000868 -0.000000026 47 1 0.000000041 -0.000000797 -0.000000487 48 1 -0.000000083 0.000001513 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000000878 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 0.000000113 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= 1.06D-10 DEPred=-7.10D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.64040060D-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: 0.48825 0.51175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84781 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.350386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717611 2.594858 2 9 0 -3.548876 -0.960018 1.777156 3 9 0 -6.994225 -0.946764 -1.385102 4 8 0 -0.814734 0.224311 -1.276523 5 7 0 -2.100885 2.015150 0.698636 6 7 0 1.550641 -1.061470 0.252428 7 7 0 -1.835328 2.723415 -0.423152 8 7 0 -3.641096 3.568941 0.632053 9 7 0 8.615205 1.016051 -1.665412 10 6 0 -1.510277 -0.227872 -0.142819 11 6 0 -0.881168 -1.590438 0.278630 12 6 0 -1.349914 0.812079 0.993744 13 6 0 -2.997594 -0.431980 -0.467433 14 6 0 -0.814177 -2.562930 -0.903294 15 6 0 0.483995 -1.421576 0.894134 16 6 0 -3.942755 -0.784130 0.493873 17 6 0 -3.470358 -0.264301 -1.768849 18 6 0 2.651107 -0.991332 1.079924 19 6 0 -5.287147 -0.962638 0.219569 20 6 0 -4.810689 -0.434019 -2.097293 21 6 0 -3.184538 2.525722 1.303058 22 6 0 2.406352 -1.310056 2.386942 23 6 0 -5.698082 -0.780107 -1.091648 24 6 0 3.944752 -0.575514 0.504437 25 6 0 -2.785576 3.642706 -0.415883 26 6 0 5.143234 -0.716559 1.213982 27 6 0 3.977271 -0.024047 -0.781747 28 6 0 6.345935 -0.307046 0.661192 29 6 0 5.175256 0.386877 -1.344795 30 6 0 6.365636 0.248606 -0.623049 31 6 0 7.609865 0.672985 -1.200384 32 1 0 -1.538173 -2.008878 1.046685 33 1 0 -0.293285 1.071686 1.084101 34 1 0 -1.708849 0.423958 1.946030 35 1 0 -0.148193 -2.172070 -1.673122 36 1 0 -1.807154 -2.710111 -1.334758 37 1 0 -0.434986 -3.531418 -0.568736 38 1 0 -0.996062 1.174826 -1.371553 39 1 0 -2.754137 -0.000393 -2.537226 40 1 0 -5.985243 -1.232197 1.001589 41 1 0 -5.166330 -0.301504 -3.111703 42 1 0 -3.592510 2.113120 2.214420 43 1 0 3.089857 -1.315504 3.222833 44 1 0 -2.856096 4.391332 -1.191458 45 1 0 5.145770 -1.161760 2.202964 46 1 0 3.049070 0.078191 -1.331565 47 1 0 7.270709 -0.420699 1.215325 48 1 0 5.193836 0.815802 -2.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742496 4.676589 0.000000 4 O 4.605636 4.266512 6.290415 0.000000 5 N 5.066114 3.480159 6.087666 2.960159 0.000000 6 N 2.560480 5.323548 8.701115 3.096114 4.795658 7 N 5.960118 4.620095 6.403888 2.831143 1.352985 8 N 7.148113 4.672391 5.975281 4.776770 2.188824 9 N 9.352004 12.795351 15.734851 9.471106 11.019143 10 C 3.850978 2.894517 5.668665 1.404825 2.467390 11 C 2.836694 3.124048 6.368029 2.390864 3.829409 12 C 3.657735 2.930784 6.372651 2.405411 1.448595 13 C 5.008643 2.370847 4.132818 2.418723 2.855214 14 C 3.924680 4.151231 6.406022 2.812119 5.018028 15 C 1.746906 4.154132 7.832250 3.017847 4.304754 16 C 5.227042 1.353844 3.587265 3.733065 3.357138 17 C 6.243277 3.614462 3.609800 2.744716 3.627648 18 C 2.535912 6.239143 9.955439 4.363793 5.636111 19 C 6.532823 2.334025 2.342933 4.863087 4.387367 20 C 7.389339 4.108552 2.353286 4.132157 4.599857 21 C 5.930208 3.536651 5.813612 4.191265 1.341758 22 C 1.716892 5.996591 10.135637 5.113771 5.850005 23 C 7.487785 3.589080 1.339357 4.989001 4.894732 24 C 3.983820 7.610658 11.107178 5.144341 6.580195 25 C 7.092869 5.155300 6.302011 4.038606 2.088036 26 C 4.711249 8.713737 12.414755 6.525736 7.759193 27 C 4.967388 8.004181 11.026748 4.823878 6.579805 28 C 6.084896 9.978929 13.511344 7.437221 8.760295 29 C 6.286411 9.363289 12.242406 5.992585 7.731049 30 C 6.763059 10.272259 13.434863 7.210086 8.749258 31 C 8.194839 11.664045 14.694800 8.436882 9.985307 32 H 2.779295 2.382566 6.067139 3.302695 4.078061 33 H 3.339796 3.899618 7.421166 2.561737 2.075121 34 H 3.325783 2.308595 6.396134 3.350247 2.059509 35 H 4.385398 4.993810 6.960782 2.518771 5.193366 36 H 4.793107 3.972459 5.478835 3.098245 5.152578 37 H 3.834850 4.670291 7.097218 3.840661 5.928395 38 H 5.210829 4.581353 6.362334 0.972311 2.492480 39 H 6.448018 4.490700 4.494592 2.324037 3.867809 40 H 6.939628 2.571278 2.606877 5.834842 5.072009 41 H 8.342148 5.191410 2.595903 4.751921 5.411332 42 H 5.804312 3.104397 5.821608 4.844618 2.128884 43 H 2.454333 6.803612 11.093140 6.153135 6.663981 44 H 8.041794 6.158698 6.756987 4.640954 3.128744 45 H 4.446546 8.707403 12.660960 7.039576 8.054177 46 H 4.890842 7.367151 10.095602 3.866958 5.864773 47 H 6.788564 10.847578 14.509559 8.485266 9.696757 48 H 7.106884 9.825573 12.351836 6.130609 7.992900 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.966990 2.255919 0.000000 9 N 7.609353 10.661705 12.728414 0.000000 10 C 3.196924 2.982338 4.422285 10.314602 0.000000 11 C 2.488813 4.473504 5.861851 10.037638 1.558840 12 C 3.531707 2.428256 3.602863 10.315829 1.548867 13 C 4.647677 3.362936 4.198849 11.763887 1.535951 14 C 3.030254 5.405434 6.924493 10.114503 2.552522 15 C 1.295839 4.929042 6.479994 8.866222 2.545058 16 C 5.505690 4.193453 4.365697 12.868781 2.575219 17 C 5.470966 3.662058 4.526282 12.153635 2.547002 18 C 1.378657 6.015537 7.783862 6.865633 4.403985 19 C 6.838582 5.090690 4.838887 14.168407 3.864707 20 C 6.810390 4.650259 4.984071 13.510880 3.841248 21 C 6.032719 2.199830 1.321740 12.260704 3.532138 22 C 2.313047 6.492870 7.965919 7.770598 4.786522 23 C 7.377649 5.257606 5.110436 14.436952 4.329314 24 C 2.455896 6.719574 8.645107 5.390219 5.504283 25 C 6.432627 1.322165 1.354816 11.765987 4.084400 26 C 3.735006 7.950720 9.791251 4.831918 6.808005 27 C 2.834483 6.439211 8.540955 4.834573 5.528377 28 C 4.871456 8.791619 10.712839 3.509025 7.897643 29 C 4.217423 7.446954 9.579224 3.511681 6.820485 30 C 5.066254 8.568574 10.617655 2.595391 7.904914 31 C 6.467858 9.696392 11.761314 1.159592 9.225344 32 H 3.327041 4.964203 5.975472 10.936030 2.141887 33 H 2.939744 2.716232 4.201008 9.323310 2.162233 34 H 3.962204 3.304016 3.918039 10.953501 2.197182 35 H 2.797715 5.326783 7.104464 9.325305 2.824359 36 H 4.063492 5.509539 6.830680 11.073354 2.769542 37 H 3.273785 6.411325 7.882648 10.187646 3.500153 38 H 3.758195 2.000489 4.091751 9.617069 1.934365 39 H 5.238241 3.568283 4.855015 11.447933 2.707789 40 H 7.574955 5.907499 5.355605 15.011349 4.726909 41 H 7.550671 5.241566 5.596641 13.919714 4.710246 42 H 6.354482 3.227528 2.150735 12.856320 3.920780 43 H 3.355149 7.339177 8.710665 7.736960 5.802740 44 H 7.158016 2.101002 2.148895 11.966951 4.924218 45 H 4.091405 8.409922 10.102292 5.634197 7.118834 46 H 2.460315 5.628478 7.797401 5.654458 4.721698 47 H 5.835832 9.771897 11.632924 3.488634 8.887488 48 H 4.849658 7.531503 9.719599 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081920 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173292 3.085543 1.393359 3.860597 4.490285 17 C 3.557346 3.645105 1.394742 3.617758 4.905881 18 C 3.671235 4.389521 5.883452 4.290835 2.217207 19 C 4.450873 4.387569 2.448597 4.881518 5.828528 20 C 4.735341 4.804605 2.437983 4.682948 6.160973 21 C 4.826773 2.529446 3.452186 6.031665 5.404306 22 C 3.915530 4.533651 6.174229 4.771493 2.436466 23 C 5.073161 5.078433 2.793470 5.202544 6.524790 24 C 4.936655 5.495300 7.011511 5.345927 3.583926 25 C 5.612033 3.472841 4.080523 6.529464 6.168727 26 C 6.158893 6.674295 8.317524 6.586553 4.723120 27 C 5.213676 5.677181 6.993850 5.423899 4.118817 28 C 7.350133 7.783902 9.412275 7.668365 5.971497 29 C 6.574614 6.944596 8.260494 6.691008 5.503748 30 C 7.530689 7.903243 9.389222 7.715763 6.299608 31 C 8.911128 9.225573 10.690011 9.029058 7.717009 32 H 1.093918 2.827727 2.628511 2.152571 2.111246 33 H 2.842762 1.091800 3.461438 4.175105 2.618513 34 H 2.742822 1.089183 2.866758 4.223812 3.053039 35 H 2.164460 4.178690 3.549744 1.090386 2.748401 36 H 2.171207 4.246977 2.712799 1.092624 3.446396 37 H 2.164373 4.705784 4.022902 1.092559 2.726893 38 H 3.222265 2.418973 2.721285 3.771362 3.750362 39 H 3.737018 3.885834 2.128281 3.605520 4.927423 40 H 5.167455 5.066103 3.424094 5.669158 6.472901 41 H 5.614118 5.714875 3.422368 5.378880 7.016229 42 H 4.981465 2.865658 3.744836 6.269347 5.554739 43 H 4.951057 5.404352 7.173265 5.815710 3.496371 44 H 6.468622 4.455867 4.879403 7.253566 7.021097 45 H 6.341199 6.895808 8.601044 6.865353 4.848988 46 H 4.563313 5.029584 6.129367 4.699321 3.712500 47 H 8.288473 8.711141 10.405279 8.628041 6.867635 48 H 7.039488 7.344144 8.494943 7.041094 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790907 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490672 4.159632 6.817200 4.214685 4.792372 22 C 6.646162 7.273233 1.367401 8.000508 8.541749 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890272 7.761993 1.475671 9.244402 9.134920 25 C 4.665146 4.190960 7.298580 5.279284 4.852618 26 C 9.114731 9.126652 2.510810 10.480566 10.494044 27 C 8.058024 7.516600 2.481969 9.365524 8.895335 28 C 10.301104 10.112691 3.780917 11.659907 11.493286 29 C 9.374971 8.680466 3.761655 10.664441 10.047847 30 C 10.420029 9.915781 4.270280 11.745828 11.293787 31 C 11.766764 11.134316 5.706053 13.077632 12.502003 32 H 2.754564 3.834594 4.311215 3.979139 4.803555 33 H 4.136551 4.474145 3.595206 5.461186 5.726723 34 H 2.925504 4.168566 4.665019 4.208032 5.167785 35 H 4.584861 3.832170 4.099937 5.608374 4.993958 36 H 3.407946 2.989426 5.353595 4.192845 3.844903 37 H 4.580522 4.618204 4.323666 5.546488 5.574688 38 H 4.000041 2.889823 4.899369 5.051122 4.203150 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163554 8.897074 3.398392 1.083083 42 H 3.387773 4.640419 7.064521 4.038751 5.153906 43 H 7.562223 8.310135 2.211255 8.906083 9.565531 44 H 5.550367 4.731344 8.028794 6.046982 5.284409 45 H 9.255532 9.529868 2.741095 10.621641 10.869815 46 H 7.277462 6.543047 2.667871 8.542942 7.913565 47 H 11.242525 11.149003 4.656681 12.608925 12.527322 48 H 9.698946 8.749938 4.629152 10.934657 10.085218 21 22 23 24 25 21 C 0.000000 22 C 6.866298 0.000000 23 C 4.793854 8.835343 0.000000 24 C 7.815512 2.539695 9.776175 0.000000 25 C 2.088440 7.703362 5.338598 7.996104 0.000000 26 C 8.937120 3.036214 11.083957 1.399895 9.193785 27 C 7.882845 3.763269 9.709796 1.399801 7.701626 28 C 9.963257 4.416396 12.180090 2.421224 10.007254 29 C 9.026181 4.946945 10.938712 2.420743 8.650905 30 C 10.005048 5.212044 12.116565 2.794831 9.762557 31 C 11.234723 6.624040 13.387485 4.230629 10.839736 32 H 4.831029 4.224206 4.836030 5.693069 5.969549 33 H 3.243688 3.828593 6.113498 4.583692 3.882217 34 H 2.647354 4.487325 5.156670 5.919488 4.135011 35 H 6.336110 4.873693 5.751256 4.903361 6.507538 36 H 6.022393 5.793517 4.350097 6.404964 6.493067 37 H 6.910326 4.663012 5.961823 5.391769 7.550940 38 H 3.710511 5.646002 5.099913 5.567285 3.194698 39 H 4.616740 7.252123 3.371122 7.379539 4.215833 40 H 4.696466 8.505535 2.160668 9.964095 6.000981 41 H 5.604536 9.412639 2.142998 9.806292 5.337810 42 H 1.080399 6.908997 4.871785 8.183099 3.147900 43 H 7.603196 1.079780 9.804554 2.944165 8.505576 44 H 3.132249 8.544245 5.901748 8.590527 1.080246 45 H 9.154310 2.749591 11.339720 2.161278 9.635741 46 H 7.196494 4.020896 8.792435 2.144873 6.898357 47 H 10.862840 5.081891 13.177285 3.404603 10.968180 48 H 9.294888 5.885239 11.078805 3.404178 8.681344 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518574 8.387756 33 H 5.724546 4.787449 6.794041 6.022743 6.923370 34 H 6.984820 6.322455 8.189305 7.630322 8.475154 35 H 6.201054 4.735821 7.148498 5.915667 7.027965 36 H 7.666695 6.401588 8.731059 7.638421 8.720954 37 H 6.497541 5.640482 7.608559 6.886952 7.780745 38 H 6.924830 5.149680 7.760986 6.221474 7.457395 39 H 8.772282 6.956589 9.650659 8.027898 9.321821 40 H 11.142441 10.192723 12.370518 11.518839 12.544977 41 H 11.187982 9.439869 12.114744 10.514002 11.810261 42 H 9.236946 8.417012 10.346130 9.618817 10.521042 43 H 2.934378 4.300236 4.263922 5.301906 5.288476 44 H 9.791117 8.146063 10.496878 8.975622 10.125494 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236359 3.322804 0.000000 34 H 9.838718 2.599354 1.779409 0.000000 35 H 8.276791 3.058763 4.259728 4.719457 0.000000 36 H 10.007179 2.497069 4.737580 4.538241 1.776550 37 H 9.099209 2.478858 4.892905 4.857137 1.774753 38 H 8.622245 4.034567 2.556319 3.475374 3.465767 39 H 10.471539 4.284507 4.507677 4.623017 3.500543 40 H 13.903430 4.514609 6.141098 4.682133 6.489114 41 H 12.955074 5.776750 6.575484 6.169371 5.545290 42 H 11.799495 4.751291 3.639656 2.544303 6.733436 43 H 6.629435 5.160916 4.660312 5.261515 5.932036 44 H 11.106868 6.907162 4.771396 5.186527 7.116388 45 H 4.584848 6.835911 5.985269 7.040335 6.638584 46 H 4.601286 5.572678 4.241911 5.787917 3.924643 47 H 2.673355 8.952495 7.710930 9.048748 8.151719 48 H 2.675252 8.048003 6.473052 8.134686 6.157090 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807084 0.000000 39 H 3.112118 4.660639 2.414697 0.000000 40 H 5.009908 6.209484 6.026400 4.947787 0.000000 41 H 4.499221 6.267747 4.753821 2.497873 4.296042 42 H 6.248818 7.041074 4.525610 5.267632 4.288039 43 H 6.833541 5.631233 6.633616 8.310239 9.343357 44 H 7.179924 8.307799 3.719956 4.594424 6.798904 45 H 7.953365 6.666515 7.480568 9.285833 11.195879 46 H 5.599781 5.074429 4.191336 5.927648 9.422290 47 H 9.703192 8.499246 8.807788 10.712415 13.282488 48 H 7.902975 7.329417 6.275522 7.992198 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055981 0.000000 43 H 10.455581 7.578020 0.000000 44 H 5.572004 4.163240 9.349241 0.000000 45 H 11.632933 9.331800 2.300119 10.314494 0.000000 46 H 8.414622 7.799073 4.763044 7.313946 4.292612 47 H 13.168801 11.199462 4.723376 11.467364 2.457635 48 H 10.448756 9.981396 6.318030 8.882884 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7529243411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107501122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 6.25D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2531 2080. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000126 -0.000001822 -0.000001108 2 9 0.000000115 -0.000001214 -0.000000388 3 9 0.000000035 0.000000888 -0.000000262 4 8 -0.000000048 0.000000768 0.000000202 5 7 0.000000033 -0.000000631 0.000001745 6 7 0.000000022 -0.000000099 -0.000000741 7 7 0.000000147 0.000000340 0.000001345 8 7 0.000000343 -0.000000743 0.000002717 9 7 0.000000085 0.000001170 0.000000347 10 6 0.000000127 0.000000089 -0.000000157 11 6 0.000000094 -0.000000291 -0.000000857 12 6 0.000000115 -0.000000901 0.000000632 13 6 0.000000093 0.000000354 -0.000000009 14 6 -0.000000039 0.000000583 -0.000001592 15 6 -0.000000069 -0.000000610 -0.000000912 16 6 -0.000000086 -0.000000389 -0.000000142 17 6 -0.000000314 0.000001119 -0.000000297 18 6 0.000000187 -0.000000773 -0.000000639 19 6 -0.000000072 -0.000000158 -0.000000381 20 6 0.000000002 0.000001359 0.000000038 21 6 -0.000000499 -0.000000261 0.000001900 22 6 0.000000046 -0.000001554 -0.000000947 23 6 -0.000000088 0.000000735 -0.000000314 24 6 -0.000000018 -0.000000372 -0.000000468 25 6 -0.000000268 0.000000257 0.000002847 26 6 0.000000063 -0.000000829 -0.000000600 27 6 0.000000049 0.000000542 -0.000000145 28 6 0.000000090 -0.000000412 -0.000000518 29 6 0.000000056 0.000000935 0.000000164 30 6 0.000000057 0.000000466 -0.000000107 31 6 -0.000000468 0.000000668 0.000000374 32 1 -0.000000001 -0.000000679 -0.000001201 33 1 0.000000120 -0.000000687 0.000000793 34 1 0.000000036 -0.000001346 0.000000498 35 1 -0.000000060 0.000001108 -0.000001380 36 1 -0.000000059 0.000000875 -0.000001669 37 1 -0.000000025 0.000000379 -0.000002253 38 1 -0.000000077 0.000000981 0.000000912 39 1 -0.000000065 0.000001633 0.000000206 40 1 0.000000050 -0.000000668 -0.000000492 41 1 -0.000000108 0.000002008 0.000000117 42 1 0.000000223 -0.000001500 0.000001592 43 1 0.000000143 -0.000002150 -0.000000923 44 1 -0.000000031 0.000000675 0.000003091 45 1 0.000000103 -0.000001491 -0.000000950 46 1 -0.000000069 0.000000914 0.000000003 47 1 0.000000022 -0.000000838 -0.000000524 48 1 -0.000000118 0.000001574 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000098 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= -8.09D-11 DEPred=-5.35D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.64323326D-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= 3.14411413D-03 Quartic linear search produced a step of -0.09946. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 -0.00000 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A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 -0.00000 0.00000 0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.068396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717634 2.594851 2 9 0 -3.548869 -0.960017 1.777161 3 9 0 -6.994234 -0.946754 -1.385080 4 8 0 -0.814738 0.224300 -1.276533 5 7 0 -2.100872 2.015149 0.698624 6 7 0 1.550639 -1.061473 0.252425 7 7 0 -1.835316 2.723407 -0.423169 8 7 0 -3.641075 3.568947 0.632041 9 7 0 8.615199 1.016082 -1.665393 10 6 0 -1.510277 -0.227879 -0.142825 11 6 0 -0.881170 -1.590445 0.278626 12 6 0 -1.349906 0.812075 0.993735 13 6 0 -2.997596 -0.431982 -0.467431 14 6 0 -0.814182 -2.562938 -0.903298 15 6 0 0.483993 -1.421586 0.894130 16 6 0 -3.942754 -0.784128 0.493880 17 6 0 -3.470366 -0.264302 -1.768845 18 6 0 2.651105 -0.991341 1.079922 19 6 0 -5.287148 -0.962631 0.219583 20 6 0 -4.810700 -0.434016 -2.097282 21 6 0 -3.184520 2.525731 1.303049 22 6 0 2.406351 -1.310077 2.386937 23 6 0 -5.698089 -0.780101 -1.091633 24 6 0 3.944748 -0.575515 0.504439 25 6 0 -2.785560 3.642703 -0.415901 26 6 0 5.143230 -0.716559 1.213984 27 6 0 3.977268 -0.024040 -0.781742 28 6 0 6.345930 -0.307039 0.661198 29 6 0 5.175252 0.386892 -1.344786 30 6 0 6.365631 0.248621 -0.623039 31 6 0 7.609859 0.673009 -1.200370 32 1 0 -1.538176 -2.008883 1.046682 33 1 0 -0.293275 1.071677 1.084087 34 1 0 -1.708840 0.423960 1.946024 35 1 0 -0.148201 -2.172077 -1.673129 36 1 0 -1.807161 -2.710120 -1.334759 37 1 0 -0.434989 -3.531425 -0.568740 38 1 0 -0.996057 1.174817 -1.371560 39 1 0 -2.754148 -0.000397 -2.537226 40 1 0 -5.985241 -1.232188 1.001606 41 1 0 -5.166345 -0.301500 -3.111690 42 1 0 -3.592489 2.113135 2.214415 43 1 0 3.089856 -1.315532 3.222828 44 1 0 -2.856081 4.391324 -1.191480 45 1 0 5.145766 -1.161766 2.202964 46 1 0 3.049067 0.078198 -1.331561 47 1 0 7.270704 -0.420691 1.215332 48 1 0 5.193831 0.815824 -2.340275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442538 0.000000 3 F 8.742492 4.676589 0.000000 4 O 4.605644 4.266513 6.290415 0.000000 5 N 5.066125 3.480165 6.087666 2.960156 0.000000 6 N 2.560480 5.323542 8.701117 3.096116 4.795647 7 N 5.960129 4.620101 6.403889 2.831139 1.352985 8 N 7.148123 4.672400 5.975283 4.776767 2.188824 9 N 9.352003 12.795339 15.734856 9.471105 11.019114 10 C 3.850983 2.894518 5.668665 1.404825 2.467390 11 C 2.836693 3.124046 6.368029 2.390864 3.829409 12 C 3.657744 2.930785 6.372650 2.405411 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855215 14 C 3.924676 4.151232 6.406028 2.812117 5.018028 15 C 1.746906 4.154126 7.832250 3.017850 4.304752 16 C 5.227039 1.353844 3.587265 3.733065 3.357142 17 C 6.243279 3.614463 3.609800 2.744716 3.627646 18 C 2.535912 6.239135 9.955440 4.363798 5.636103 19 C 6.532819 2.334025 2.342933 4.863088 4.387370 20 C 7.389339 4.108553 2.353285 4.132157 4.599855 21 C 5.930218 3.536661 5.813614 4.191264 1.341759 22 C 1.716892 5.996583 10.135635 5.113779 5.850007 23 C 7.487782 3.589080 1.339357 4.989000 4.894733 24 C 3.983820 7.610648 11.107179 5.144344 6.580180 25 C 7.092879 5.155307 6.302011 4.038602 2.088036 26 C 4.711248 8.713727 12.414756 6.525740 7.759178 27 C 4.967388 8.004172 11.026752 4.823879 6.579784 28 C 6.084896 9.978918 13.511346 7.437223 8.760275 29 C 6.286411 9.363279 12.242410 5.992585 7.731023 30 C 6.763059 10.272249 13.434866 7.210087 8.749234 31 C 8.194838 11.664033 14.694804 8.436882 9.985280 32 H 2.779292 2.382564 6.067137 3.302696 4.078064 33 H 3.339807 3.899619 7.421166 2.561737 2.075121 34 H 3.325792 2.308596 6.396131 3.350247 2.059509 35 H 4.385397 4.993809 6.960786 2.518766 5.193361 36 H 4.793102 3.972462 5.478843 3.098244 5.152580 37 H 3.834841 4.670294 7.097227 3.840658 5.928395 38 H 5.210834 4.581354 6.362339 0.972311 2.492475 39 H 6.448022 4.490700 4.494592 2.324037 3.867805 40 H 6.939622 2.571278 2.606877 5.834842 5.072013 41 H 8.342149 5.191410 2.595902 4.751921 5.411329 42 H 5.804321 3.104409 5.821611 4.844617 2.128884 43 H 2.454333 6.803603 11.093137 6.153144 6.663985 44 H 8.041805 6.158704 6.756987 4.640949 3.128744 45 H 4.446545 8.707393 12.660959 7.039580 8.054166 46 H 4.890842 7.367143 10.095607 3.866958 5.864751 47 H 6.788563 10.847566 14.509560 8.485268 9.696738 48 H 7.106884 9.825564 12.351842 6.130608 7.992871 6 7 8 9 10 6 N 0.000000 7 N 5.123128 0.000000 8 N 6.966979 2.255920 0.000000 9 N 7.609354 10.661676 12.728377 0.000000 10 C 3.196922 2.982337 4.422285 10.314597 0.000000 11 C 2.488814 4.473503 5.861852 10.037640 1.558840 12 C 3.531697 2.428257 3.602863 10.315808 1.548867 13 C 4.647676 3.362936 4.198850 11.763886 1.535951 14 C 3.030259 5.405431 6.924493 10.114515 2.552522 15 C 1.295840 4.929040 6.479992 8.866222 2.545058 16 C 5.505687 4.193457 4.365703 12.868776 2.575219 17 C 5.470969 3.662054 4.526278 12.153640 2.547002 18 C 1.378657 6.015531 7.783852 6.865633 4.403985 19 C 6.838580 5.090693 4.838893 14.168405 3.864707 20 C 6.810393 4.650256 4.984069 13.510887 3.841248 21 C 6.032708 2.199831 1.321740 12.260671 3.532139 22 C 2.313047 6.492875 7.965921 7.770598 4.786524 23 C 7.377650 5.257607 5.110438 14.436955 4.329314 24 C 2.455896 6.719560 8.645089 5.390218 5.504280 25 C 6.432617 1.322165 1.354816 11.765954 4.084399 26 C 3.735006 7.950707 9.791233 4.831917 6.808002 27 C 2.834483 6.439190 8.540930 4.834573 5.528373 28 C 4.871456 8.791601 10.712815 3.509025 7.897639 29 C 4.217423 7.446928 9.579193 3.511681 6.820480 30 C 5.066255 8.568550 10.617626 2.595390 7.904909 31 C 6.467858 9.696365 11.761280 1.159592 9.225339 32 H 3.327042 4.964205 5.975476 10.936031 2.141887 33 H 2.939729 2.716233 4.201009 9.323284 2.162233 34 H 3.962196 3.304017 3.918039 10.953480 2.197182 35 H 2.797724 5.326774 7.104459 9.325320 2.824356 36 H 4.063497 5.509538 6.830683 11.073368 2.769543 37 H 3.273789 6.411321 7.882649 10.187658 3.500153 38 H 3.758189 2.000483 4.091747 9.617057 1.934364 39 H 5.238247 3.568276 4.855008 11.447942 2.707789 40 H 7.574953 5.907503 5.355613 15.011344 4.726909 41 H 7.550676 5.241562 5.596636 13.919726 4.710246 42 H 6.354471 3.227528 2.150735 12.856285 3.920782 43 H 3.355149 7.339186 8.710669 7.736959 5.802743 44 H 7.158006 2.101002 2.148894 11.966918 4.924216 45 H 4.091406 8.409914 10.102279 5.634196 7.118833 46 H 2.460314 5.628455 7.797376 5.654458 4.721694 47 H 5.835832 9.771880 11.632900 3.488633 8.887485 48 H 4.849659 7.531473 9.719564 3.493040 7.131842 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908509 3.081922 0.000000 15 C 1.506993 2.891772 3.867121 2.493730 0.000000 16 C 3.173291 3.085544 1.393359 3.860600 4.490283 17 C 3.557348 3.645104 1.394742 3.617763 4.905883 18 C 3.671235 4.389513 5.883452 4.290838 2.217207 19 C 4.450874 4.387570 2.448597 4.881522 5.828526 20 C 4.735342 4.804604 2.437983 4.682954 6.160974 21 C 4.826775 2.529446 3.452189 6.031667 5.404304 22 C 3.915530 4.533652 6.174229 4.771492 2.436466 23 C 5.073162 5.078432 2.793470 5.202549 6.524790 24 C 4.936655 5.495287 7.011510 5.345933 3.583926 25 C 5.612032 3.472842 4.080523 6.529461 6.168726 26 C 6.158894 6.674283 8.317523 6.586559 4.723120 27 C 5.213677 5.677164 6.993850 5.423908 4.118817 28 C 7.350134 7.783887 9.412274 7.668373 5.971498 29 C 6.574616 6.944577 8.260493 6.691018 5.503748 30 C 7.530690 7.903225 9.389221 7.715772 6.299608 31 C 8.911129 9.225553 10.690010 9.029069 7.717009 32 H 1.093918 2.827729 2.628509 2.152571 2.111245 33 H 2.842759 1.091800 3.461438 4.175101 2.618509 34 H 2.742824 1.089183 2.866757 4.223814 3.053038 35 H 2.164459 4.178686 3.549745 1.090386 2.748403 36 H 2.171207 4.246978 2.712804 1.092624 3.446396 37 H 2.164373 4.705783 4.022905 1.092559 2.726892 38 H 3.222264 2.418969 2.721288 3.771360 3.750361 39 H 3.737020 3.885832 2.128282 3.605524 4.927427 40 H 5.167455 5.066103 3.424094 5.669162 6.472898 41 H 5.614120 5.714873 3.422368 5.378886 7.016231 42 H 4.981469 2.865658 3.744839 6.269352 5.554737 43 H 4.951056 5.404355 7.173266 5.815708 3.496371 44 H 6.468620 4.455867 4.879402 7.253562 7.021096 45 H 6.341199 6.895799 8.601043 6.865358 4.848988 46 H 4.563314 5.029567 6.129367 4.699330 3.712500 47 H 8.288474 8.711127 10.405278 8.628048 6.867635 48 H 7.039490 7.344123 8.494942 7.041105 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623093 6.790910 0.000000 19 C 1.383654 2.782481 7.984790 0.000000 20 C 2.755001 1.390384 8.129192 2.423695 0.000000 21 C 3.490679 4.159630 6.817191 4.214690 4.792370 22 C 6.646158 7.273236 1.367401 8.000504 8.541751 23 C 2.365389 2.384829 8.629560 1.386173 1.385123 24 C 7.890268 7.761997 1.475671 9.244399 9.134924 25 C 4.665150 4.190955 7.298573 5.279288 4.852614 26 C 9.114726 9.126656 2.510810 10.480562 10.494048 27 C 8.058021 7.516605 2.481969 9.365522 8.895341 28 C 10.301099 10.112695 3.780917 11.659903 11.493290 29 C 9.374967 8.680472 3.761655 10.664440 10.047854 30 C 10.420024 9.915786 4.270280 11.745825 11.293793 31 C 11.766758 11.134321 5.706052 13.077629 12.502009 32 H 2.754562 3.834594 4.311214 3.979137 4.803554 33 H 4.136551 4.474144 3.595196 5.461186 5.726722 34 H 2.925503 4.168564 4.665011 4.208031 5.167783 35 H 4.584862 3.832173 4.099944 5.608377 4.993962 36 H 3.407951 2.989433 5.353599 4.192852 3.844911 37 H 4.580526 4.618209 4.323667 5.546495 5.574695 38 H 4.000044 2.889828 4.899367 5.051126 4.203155 39 H 3.348824 1.083062 6.578943 3.865485 2.147319 40 H 2.151812 3.864815 8.640059 1.082384 3.408773 41 H 3.838000 2.163553 8.897079 3.398392 1.083083 42 H 3.387781 4.640418 7.064510 4.038758 5.153906 43 H 7.562219 8.310138 2.211255 8.906078 9.565533 44 H 5.550370 4.731338 8.028788 6.046985 5.284404 45 H 9.255527 9.529871 2.741095 10.621636 10.869818 46 H 7.277459 6.543052 2.667871 8.542942 7.913572 47 H 11.242519 11.149007 4.656681 12.608920 12.527326 48 H 9.698942 8.749944 4.629152 10.934656 10.085226 21 22 23 24 25 21 C 0.000000 22 C 6.866299 0.000000 23 C 4.793855 8.835341 0.000000 24 C 7.815495 2.539695 9.776176 0.000000 25 C 2.088440 7.703367 5.338597 7.996089 0.000000 26 C 8.937102 3.036213 11.083957 1.399895 9.193770 27 C 7.882822 3.763270 9.709798 1.399801 7.701603 28 C 9.963234 4.416395 12.180090 2.421224 10.007233 29 C 9.026153 4.946945 10.938715 2.420742 8.650876 30 C 10.005020 5.212044 12.116567 2.794831 9.762531 31 C 11.234691 6.624039 13.387488 4.230629 10.839706 32 H 4.831035 4.224204 4.836029 5.693069 5.969551 33 H 3.243688 3.828596 6.113498 4.583674 3.882219 34 H 2.647354 4.487325 5.156668 5.919475 4.135011 35 H 6.336108 4.873696 5.751260 4.903371 6.507530 36 H 6.022398 5.793515 4.350104 6.404970 6.493067 37 H 6.910329 4.663006 5.961831 5.391773 7.550938 38 H 3.710508 5.646005 5.099918 5.567279 3.194693 39 H 4.616735 7.252129 3.371122 7.379546 4.215825 40 H 4.696473 8.505529 2.160668 9.964090 6.000986 41 H 5.604533 9.412643 2.142998 9.806299 5.337804 42 H 1.080399 6.908995 4.871788 8.183080 3.147900 43 H 7.603199 1.079780 9.804552 2.944165 8.505584 44 H 3.132249 8.544251 5.901747 8.590513 1.080246 45 H 9.154297 2.749589 11.339719 2.161278 9.635731 46 H 7.196471 4.020897 8.792439 2.144873 6.898334 47 H 10.862817 5.081889 13.177285 3.404603 10.968160 48 H 9.294856 5.885239 11.078809 3.404178 8.681310 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518574 8.387757 33 H 5.724530 4.787426 6.794022 6.022718 6.923347 34 H 6.984808 6.322439 8.189290 7.630303 8.475135 35 H 6.201064 4.735834 7.148510 5.915681 7.027979 36 H 7.666701 6.401599 8.731067 7.638433 8.720965 37 H 6.497546 5.640490 7.608566 6.886963 7.780754 38 H 6.924825 5.149670 7.760978 6.221463 7.457385 39 H 8.772289 6.956597 9.650667 8.027907 9.321829 40 H 11.142435 10.192720 12.370512 11.518836 12.544972 41 H 11.187988 9.439878 12.114752 10.514013 11.810271 42 H 9.236927 8.416988 10.346105 9.618789 10.521013 43 H 2.934377 4.300236 4.263921 5.301906 5.288475 44 H 9.791104 8.146041 10.496858 8.975594 10.125467 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236334 3.322804 0.000000 34 H 9.838698 2.599360 1.779409 0.000000 35 H 8.276806 3.058763 4.259721 4.719456 0.000000 36 H 10.007192 2.497067 4.737579 4.538244 1.776550 37 H 9.099220 2.478859 4.892900 4.857140 1.774753 38 H 8.622234 4.034567 2.556314 3.475371 3.465762 39 H 10.471547 4.284507 4.507676 4.623015 3.500546 40 H 13.903425 4.514607 6.141098 4.682132 6.489116 41 H 12.955084 5.776749 6.575483 6.169368 5.545294 42 H 11.799462 4.751299 3.639655 2.544303 6.733436 43 H 6.629434 5.160913 4.660317 5.261516 5.932038 44 H 11.106838 6.907163 4.771398 5.186527 7.116378 45 H 4.584848 6.835911 5.985259 7.040325 6.638593 46 H 4.601286 5.572678 4.241887 5.787901 3.924657 47 H 2.673354 8.952495 7.710912 9.048733 8.151731 48 H 2.675252 8.048004 6.473025 8.134666 6.157105 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968876 4.807082 0.000000 39 H 3.112124 4.660643 2.414702 0.000000 40 H 5.009914 6.209491 6.026404 4.947787 0.000000 41 H 4.499228 6.267754 4.753827 2.497873 4.296042 42 H 6.248826 7.041081 4.525606 5.267630 4.288048 43 H 6.833538 5.631226 6.633621 8.310246 9.343349 44 H 7.179922 8.307795 3.719951 4.594414 6.798909 45 H 7.953369 6.666518 7.480564 9.285840 11.195872 46 H 5.599792 5.074438 4.191325 5.927656 9.422287 47 H 9.703199 8.499252 8.807781 10.712423 13.282481 48 H 7.902989 7.329429 6.275508 7.992207 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055980 0.000000 43 H 10.455584 7.578020 0.000000 44 H 5.571996 4.163239 9.349251 0.000000 45 H 11.632938 9.331785 2.300116 10.314486 0.000000 46 H 8.414632 7.799050 4.763045 7.313922 4.292612 47 H 13.168809 11.199437 4.723375 11.467345 2.457635 48 H 10.448768 9.981365 6.318030 8.882850 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7531328312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7109586119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000146 -0.000001766 -0.000001061 2 9 0.000000059 -0.000001253 -0.000000469 3 9 -0.000000044 0.000000864 -0.000000299 4 8 -0.000000037 0.000000819 0.000000303 5 7 -0.000000033 -0.000000500 0.000001541 6 7 -0.000000029 -0.000000120 -0.000000713 7 7 -0.000000070 0.000000235 0.000002156 8 7 -0.000000256 -0.000000518 0.000002521 9 7 -0.000000025 0.000001061 0.000000307 10 6 0.000000026 0.000000143 -0.000000105 11 6 -0.000000035 -0.000000269 -0.000000815 12 6 0.000000054 -0.000000536 0.000000741 13 6 -0.000000087 0.000000350 -0.000000093 14 6 0.000000004 0.000000558 -0.000001599 15 6 0.000000002 -0.000000678 -0.000001008 16 6 0.000000075 -0.000000238 -0.000000424 17 6 -0.000000050 0.000001038 0.000000044 18 6 0.000000152 -0.000000905 -0.000000697 19 6 0.000000115 -0.000000235 -0.000000258 20 6 0.000000048 0.000001409 -0.000000037 21 6 0.000000180 -0.000001010 0.000001870 22 6 0.000000040 -0.000001408 -0.000000871 23 6 -0.000000175 0.000000654 -0.000000209 24 6 -0.000000029 -0.000000327 -0.000000477 25 6 0.000000235 0.000000410 0.000002578 26 6 0.000000021 -0.000000854 -0.000000553 27 6 -0.000000050 0.000000579 -0.000000092 28 6 0.000000109 -0.000000514 -0.000000189 29 6 -0.000000229 0.000000882 -0.000000030 30 6 -0.000000073 0.000000372 -0.000000085 31 6 0.000000066 0.000000904 0.000000218 32 1 0.000000034 -0.000000674 -0.000001290 33 1 -0.000000038 -0.000000656 0.000000859 34 1 0.000000109 -0.000001387 0.000000332 35 1 -0.000000057 0.000001088 -0.000001359 36 1 -0.000000041 0.000000899 -0.000001670 37 1 -0.000000044 0.000000356 -0.000002249 38 1 -0.000000115 0.000000870 0.000000730 39 1 -0.000000086 0.000001716 0.000000237 40 1 0.000000014 -0.000000724 -0.000000511 41 1 -0.000000158 0.000002053 0.000000051 42 1 0.000000067 -0.000001558 0.000001588 43 1 0.000000126 -0.000002119 -0.000000930 44 1 -0.000000014 0.000000812 0.000003101 45 1 0.000000106 -0.000001422 -0.000000951 46 1 -0.000000002 0.000000873 0.000000013 47 1 0.000000068 -0.000000804 -0.000000516 48 1 -0.000000079 0.000001528 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000123 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= 1.32D-11 DEPred=-8.07D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.18108941D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 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-3.12977 D102 0.02609 -0.00000 0.00000 -0.00001 -0.00001 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00001 0.00001 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.535093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717574 2.594875 2 9 0 -3.548897 -0.960053 1.777142 3 9 0 -6.994205 -0.946805 -1.385161 4 8 0 -0.814730 0.224338 -1.276494 5 7 0 -2.100910 2.015156 0.698665 6 7 0 1.550644 -1.061455 0.252436 7 7 0 -1.835319 2.723443 -0.423101 8 7 0 -3.641126 3.568941 0.632061 9 7 0 8.615214 1.015982 -1.665465 10 6 0 -1.510281 -0.227859 -0.142800 11 6 0 -0.881166 -1.590422 0.278649 12 6 0 -1.349943 0.812083 0.993775 13 6 0 -2.997592 -0.431978 -0.467433 14 6 0 -0.814174 -2.562914 -0.903275 15 6 0 0.483998 -1.421554 0.894148 16 6 0 -3.942762 -0.784152 0.493856 17 6 0 -3.470343 -0.264287 -1.768853 18 6 0 2.651112 -0.991312 1.079928 19 6 0 -5.287148 -0.962675 0.219533 20 6 0 -4.810667 -0.434018 -2.097316 21 6 0 -3.184587 2.525711 1.303060 22 6 0 2.406360 -1.310024 2.386949 23 6 0 -5.698069 -0.780133 -1.091688 24 6 0 3.944757 -0.575507 0.504432 25 6 0 -2.785571 3.642731 -0.415846 26 6 0 5.143240 -0.716540 1.213978 27 6 0 3.977277 -0.024069 -0.781764 28 6 0 6.345942 -0.307046 0.661176 29 6 0 5.175262 0.386836 -1.344824 30 6 0 6.365643 0.248576 -0.623078 31 6 0 7.609873 0.672935 -1.200426 32 1 0 -1.538168 -2.008864 1.046705 33 1 0 -0.293316 1.071695 1.084154 34 1 0 -1.708893 0.423952 1.946051 35 1 0 -0.148196 -2.172050 -1.673107 36 1 0 -1.807152 -2.710102 -1.334735 37 1 0 -0.434975 -3.531400 -0.568719 38 1 0 -0.996048 1.174856 -1.371511 39 1 0 -2.754115 -0.000359 -2.537217 40 1 0 -5.985250 -1.232255 1.001540 41 1 0 -5.166297 -0.301494 -3.111729 42 1 0 -3.592586 2.113089 2.214401 43 1 0 3.089868 -1.315471 3.222839 44 1 0 -2.856067 4.391372 -1.191408 45 1 0 5.145776 -1.161718 2.202971 46 1 0 3.049075 0.078160 -1.331583 47 1 0 7.270716 -0.420690 1.215311 48 1 0 5.193842 0.815739 -2.340327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442565 0.000000 3 F 8.742512 4.676589 0.000000 4 O 4.605622 4.266514 6.290413 0.000000 5 N 5.066105 3.480179 6.087682 2.960159 0.000000 6 N 2.560481 5.323563 8.701110 3.096107 4.795675 7 N 5.960093 4.620126 6.403936 2.831150 1.352985 8 N 7.148111 4.672420 5.975307 4.776763 2.188824 9 N 9.352006 12.795384 15.734836 9.471106 11.019200 10 C 3.850974 2.894519 5.668665 1.404825 2.467391 11 C 2.836695 3.124042 6.368026 2.390865 3.829410 12 C 3.657727 2.930790 6.372654 2.405414 1.448594 13 C 5.008649 2.370848 4.132818 2.418722 2.855221 14 C 3.924685 4.151206 6.405998 2.812128 5.018030 15 C 1.746907 4.154143 7.832251 3.017837 4.304757 16 C 5.227058 1.353844 3.587265 3.733065 3.357155 17 C 6.243281 3.614463 3.609800 2.744713 3.627650 18 C 2.535912 6.239167 9.955441 4.363782 5.636127 19 C 6.532841 2.334025 2.342934 4.863087 4.387386 20 C 7.389347 4.108552 2.353285 4.132154 4.599863 21 C 5.930214 3.536669 5.813613 4.191257 1.341759 22 C 1.716892 5.996618 10.135648 5.113756 5.850009 23 C 7.487799 3.589080 1.339356 4.988999 4.894747 24 C 3.983821 7.610684 11.107174 5.144334 6.580224 25 C 7.092851 5.155335 6.302064 4.038606 2.088036 26 C 4.711249 8.713765 12.414754 6.525727 7.759216 27 C 4.967389 8.004209 11.026738 4.823877 6.579853 28 C 6.084898 9.978960 13.511340 7.437214 8.760327 29 C 6.286412 9.363319 12.242392 5.992586 7.731103 30 C 6.763060 10.272290 13.434852 7.210083 8.749305 31 C 8.194840 11.664078 14.694787 8.436881 9.985360 32 H 2.779297 2.382556 6.067148 3.302697 4.078057 33 H 3.339767 3.899621 7.421171 2.561746 2.075119 34 H 3.325792 2.308597 6.396130 3.350249 2.059509 35 H 4.385403 4.993789 6.960746 2.518779 5.193370 36 H 4.793111 3.972421 5.478803 3.098262 5.152579 37 H 3.834858 4.670267 7.097197 3.840667 5.928396 38 H 5.210803 4.581363 6.362352 0.972311 2.492479 39 H 6.448015 4.490700 4.494592 2.324032 3.867804 40 H 6.939650 2.571278 2.606878 5.834841 5.072032 41 H 8.342154 5.191410 2.595902 4.751918 5.411337 42 H 5.804332 3.104401 5.821581 4.844606 2.128883 43 H 2.454332 6.803643 11.093156 6.153120 6.663986 44 H 8.041770 6.158738 6.757061 4.640956 3.128744 45 H 4.446546 8.707430 12.660965 7.039564 8.054187 46 H 4.890843 7.367177 10.095588 3.866962 5.864828 47 H 6.788565 10.847608 14.509557 8.485258 9.696786 48 H 7.106886 9.825603 12.351817 6.130614 7.992964 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.967005 2.255920 0.000000 9 N 7.609352 10.661732 12.728476 0.000000 10 C 3.196929 2.982348 4.422285 10.314616 0.000000 11 C 2.488813 4.473510 5.861852 10.037636 1.558841 12 C 3.531732 2.428255 3.602863 10.315885 1.548868 13 C 4.647677 3.362964 4.198854 11.763891 1.535951 14 C 3.030249 5.405449 6.924490 10.114484 2.552522 15 C 1.295839 4.929034 6.479998 8.866221 2.545058 16 C 5.505696 4.193489 4.365720 12.868796 2.575220 17 C 5.470958 3.662087 4.526278 12.153619 2.547001 18 C 1.378657 6.015527 7.783878 6.865634 4.403989 19 C 6.838584 5.090734 4.838917 14.168414 3.864708 20 C 6.810381 4.650296 4.984076 13.510858 3.841248 21 C 6.032742 2.199831 1.321740 12.260780 3.532132 22 C 2.313047 6.492848 7.965929 7.770601 4.786522 23 C 7.377645 5.257651 5.110457 14.436943 4.329314 24 C 2.455896 6.719573 8.645135 5.390219 5.504290 25 C 6.432629 1.322165 1.354817 11.766021 4.084407 26 C 3.735007 7.950711 9.791275 4.831918 6.808010 27 C 2.834482 6.439233 8.541000 4.834573 5.528390 28 C 4.871456 8.791618 10.712873 3.509026 7.897651 29 C 4.217421 7.446982 9.579278 3.511681 6.820498 30 C 5.066254 8.568590 10.617703 2.595391 7.904925 31 C 6.467857 9.696415 11.761370 1.159592 9.225357 32 H 3.327041 4.964208 5.975473 10.936029 2.141887 33 H 2.939773 2.716222 4.201007 9.323380 2.162235 34 H 3.962240 3.304016 3.918042 10.953571 2.197181 35 H 2.797712 5.326796 7.104460 9.325286 2.824358 36 H 4.063488 5.509563 6.830676 11.073337 2.769544 37 H 3.273775 6.411336 7.882647 10.187613 3.500153 38 H 3.758181 2.000495 4.091746 9.617068 1.934366 39 H 5.238228 3.568301 4.854999 11.447906 2.707788 40 H 7.574960 5.907544 5.355644 15.011363 4.726910 41 H 7.550658 5.241601 5.596640 13.919679 4.710246 42 H 6.354514 3.227528 2.150735 12.856414 3.920768 43 H 3.355150 7.339153 8.710677 7.736966 5.802740 44 H 7.158010 2.101002 2.148895 11.966966 4.924227 45 H 4.091408 8.409900 10.102304 5.634197 7.118836 46 H 2.460312 5.628513 7.797451 5.654457 4.721714 47 H 5.835833 9.771890 11.632955 3.488634 8.887495 48 H 4.849656 7.531546 9.719664 3.493039 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081909 0.000000 15 C 1.506993 2.891781 3.867122 2.493729 0.000000 16 C 3.173288 3.085547 1.393359 3.860574 4.490291 17 C 3.557349 3.645104 1.394742 3.617754 4.905879 18 C 3.671235 4.389544 5.883456 4.290832 2.217207 19 C 4.450870 4.387574 2.448597 4.881492 5.828533 20 C 4.735342 4.804605 2.437983 4.682936 6.160971 21 C 4.826771 2.529446 3.452179 6.031657 5.404316 22 C 3.915530 4.533661 6.174234 4.771493 2.436466 23 C 5.073159 5.078435 2.793471 5.202522 6.524792 24 C 4.936655 5.495335 7.011515 5.345919 3.583926 25 C 5.612038 3.472841 4.080547 6.529473 6.168723 26 C 6.158894 6.674324 8.317528 6.586550 4.723121 27 C 5.213674 5.677231 6.993854 5.423882 4.118816 28 C 7.350134 7.783939 9.412279 7.668358 5.971498 29 C 6.574612 6.944651 8.260498 6.690989 5.503747 30 C 7.530688 7.903292 9.389226 7.715748 6.299608 31 C 8.911127 9.225626 10.690015 9.029041 7.717008 32 H 1.093918 2.827715 2.628518 2.152571 2.111246 33 H 2.842758 1.091800 3.461440 4.175111 2.618512 34 H 2.742821 1.089183 2.866752 4.223808 3.053058 35 H 2.164460 4.178697 3.549727 1.090386 2.748402 36 H 2.171207 4.246974 2.712787 1.092624 3.446396 37 H 2.164373 4.705783 4.022895 1.092559 2.726892 38 H 3.222264 2.418971 2.721296 3.771372 3.750345 39 H 3.737023 3.885829 2.128281 3.605528 4.927417 40 H 5.167449 5.066108 3.424095 5.669127 6.472908 41 H 5.614120 5.714873 3.422368 5.378872 7.016225 42 H 4.981458 2.865657 3.744811 6.269328 5.554755 43 H 4.951056 5.404362 7.173272 5.815709 3.496371 44 H 6.468629 4.455866 4.879434 7.253582 7.021089 45 H 6.341201 6.895826 8.601048 6.865357 4.848990 46 H 4.563311 5.029641 6.129370 4.699300 3.712498 47 H 8.288473 8.711175 10.405283 8.628035 6.867636 48 H 7.039485 7.344206 8.494947 7.041070 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623109 6.790901 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755000 1.390384 8.129183 2.423695 0.000000 21 C 3.490678 4.159615 6.817230 4.214692 4.792358 22 C 6.646178 7.273231 1.367401 8.000525 8.541750 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890285 7.761983 1.475671 9.244411 9.134909 25 C 4.665184 4.190982 7.298576 5.279333 4.852653 26 C 9.114745 9.126643 2.510810 10.480577 10.494034 27 C 8.058036 7.516587 2.481969 9.365529 8.895319 28 C 10.301119 10.112681 3.780918 11.659918 11.493273 29 C 9.374984 8.680452 3.761655 10.664446 10.047827 30 C 10.420043 9.915768 4.270280 11.745836 11.293769 31 C 11.766778 11.134301 5.706053 13.077639 12.501982 32 H 2.754566 3.834608 4.311216 3.979143 4.803568 33 H 4.136554 4.474147 3.595229 5.461190 5.726726 34 H 2.925501 4.168559 4.665060 4.208030 5.167779 35 H 4.584836 3.832152 4.099935 5.608342 4.993931 36 H 3.407911 2.989427 5.353593 4.192806 3.844891 37 H 4.580503 4.618204 4.323658 5.546465 5.574681 38 H 4.000054 2.889835 4.899349 5.051138 4.203164 39 H 3.348824 1.083062 6.578922 3.865485 2.147319 40 H 2.151812 3.864815 8.640078 1.082384 3.408773 41 H 3.837999 2.163553 8.897063 3.398392 1.083083 42 H 3.387757 4.640384 7.064567 4.038733 5.153870 43 H 7.562243 8.310134 2.211255 8.906105 9.565535 44 H 5.550412 4.731378 8.028778 6.047043 5.284461 45 H 9.255547 9.529862 2.741096 10.621655 10.869810 46 H 7.277472 6.543033 2.667870 8.542945 7.913547 47 H 11.242540 11.148993 4.656681 12.608937 12.527310 48 H 9.698957 8.749922 4.629152 10.934660 10.085194 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 4.793851 8.835353 0.000000 24 C 7.815556 2.539695 9.776173 0.000000 25 C 2.088440 7.703349 5.338645 7.996109 0.000000 26 C 8.937160 3.036214 11.083958 1.399896 9.193781 27 C 7.882903 3.763271 9.709789 1.399801 7.701650 28 C 9.963308 4.416397 12.180088 2.421225 10.007259 29 C 9.026248 4.946947 10.938703 2.420743 8.650937 30 C 10.005111 5.212046 12.116558 2.794831 9.762579 31 C 11.234794 6.624042 13.387477 4.230629 10.839765 32 H 4.831023 4.224207 4.836040 5.693069 5.969555 33 H 3.243692 3.828591 6.113502 4.583733 3.882211 34 H 2.647357 4.487357 5.156666 5.919539 4.135012 35 H 6.336103 4.873694 5.751224 4.903355 6.507544 36 H 6.022377 5.793516 4.350067 6.404958 6.493084 37 H 6.910319 4.663010 5.961805 5.391754 7.550948 38 H 3.710504 5.645975 5.099930 5.567269 3.194698 39 H 4.616716 7.252113 3.371122 7.379520 4.215840 40 H 4.696481 8.505558 2.160668 9.964109 6.001035 41 H 5.604518 9.412636 2.142998 9.806274 5.337842 42 H 1.080399 6.909039 4.871756 8.183158 3.147900 43 H 7.603224 1.079780 9.804568 2.944166 8.505561 44 H 3.132249 8.544220 5.901812 8.590516 1.080246 45 H 9.154339 2.749590 11.339725 2.161278 9.635725 46 H 7.196554 4.020898 8.792425 2.144873 6.898393 47 H 10.862889 5.081891 13.177285 3.404603 10.968180 48 H 9.294963 5.885241 11.078791 3.404179 8.681390 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074899 7.518572 8.387755 33 H 5.724576 4.787516 6.794084 6.022815 6.923431 34 H 6.984868 6.322517 8.189360 7.630388 8.475217 35 H 6.201053 4.735804 7.148492 5.915646 7.027951 36 H 7.666692 6.401575 8.731052 7.638405 8.720941 37 H 6.497532 5.640454 7.608544 6.886921 7.780719 38 H 6.924810 5.149677 7.760970 6.221475 7.457388 39 H 8.772263 6.956566 9.650638 8.027873 9.321797 40 H 11.142459 10.192734 12.370536 11.518850 12.544991 41 H 11.187965 9.439843 12.114722 10.513972 11.810234 42 H 9.237007 8.417082 10.346202 9.618897 10.521123 43 H 2.934378 4.300239 4.263924 5.301911 5.288480 44 H 9.791096 8.146073 10.496864 8.975638 10.125497 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236425 3.322785 0.000000 34 H 9.838785 2.599339 1.779409 0.000000 35 H 8.276774 3.058763 4.259745 4.719461 0.000000 36 H 10.007163 2.497068 4.737584 4.538227 1.776550 37 H 9.099179 2.478859 4.892906 4.857133 1.774753 38 H 8.622242 4.034567 2.556318 3.475373 3.465775 39 H 10.471513 4.284521 4.507678 4.623010 3.500536 40 H 13.903444 4.514610 6.141101 4.682132 6.489080 41 H 12.955042 5.776764 6.575487 6.169364 5.545264 42 H 11.799583 4.751278 3.639663 2.544306 6.733421 43 H 6.629440 5.160917 4.660307 5.261548 5.932037 44 H 11.106878 6.907172 4.771387 5.186528 7.116398 45 H 4.584848 6.835913 5.985282 7.040373 6.638591 46 H 4.601286 5.572676 4.241989 5.787980 3.924618 47 H 2.673355 8.952495 7.710966 9.048800 8.151716 48 H 2.675252 8.048001 6.473135 8.134757 6.157063 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968896 4.807091 0.000000 39 H 3.112139 4.660649 2.414705 0.000000 40 H 5.009862 6.209455 6.026416 4.947787 0.000000 41 H 4.499217 6.267743 4.753835 2.497873 4.296042 42 H 6.248784 7.041059 4.525600 5.267596 4.288030 43 H 6.833541 5.631231 6.633587 8.310229 9.343386 44 H 7.179951 8.307812 3.719958 4.594442 6.798970 45 H 7.953368 6.666516 7.480541 9.285818 11.195899 46 H 5.599764 5.074396 4.191343 5.927625 9.422297 47 H 9.703187 8.499233 8.807770 10.712395 13.282507 48 H 7.902953 7.329378 6.275532 7.992171 11.846284 41 42 43 44 45 41 H 0.000000 42 H 6.055942 0.000000 43 H 10.455580 7.578071 0.000000 44 H 5.572055 4.163240 9.349212 0.000000 45 H 11.632922 9.331852 2.300115 10.314461 0.000000 46 H 8.414595 7.799141 4.763048 7.313969 4.292613 47 H 13.168781 11.199534 4.723378 11.467344 2.457634 48 H 10.448720 9.981481 6.318035 8.882916 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832950 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7511285536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7089543733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000002 -0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000073 -0.000001879 -0.000001360 2 9 0.000000021 -0.000001163 -0.000000507 3 9 -0.000000123 0.000000905 -0.000000252 4 8 0.000000338 0.000001073 0.000000452 5 7 -0.000000145 -0.000000748 0.000001162 6 7 0.000000213 -0.000000092 -0.000000632 7 7 0.000000116 0.000000209 0.000001882 8 7 -0.000000028 -0.000000562 0.000002449 9 7 -0.000000214 0.000001105 0.000000480 10 6 -0.000000321 0.000000045 0.000000104 11 6 -0.000000097 0.000000139 -0.000001238 12 6 0.000000123 -0.000000712 0.000000520 13 6 -0.000000104 0.000000416 -0.000000241 14 6 0.000000014 0.000000516 -0.000001641 15 6 0.000000131 -0.000000701 -0.000000515 16 6 0.000000002 -0.000000459 -0.000000054 17 6 0.000000101 0.000001164 0.000000202 18 6 -0.000000136 -0.000000911 -0.000000893 19 6 0.000000099 -0.000000145 -0.000000366 20 6 -0.000000334 0.000001338 -0.000000004 21 6 0.000000415 -0.000000754 0.000002121 22 6 0.000000169 -0.000001512 -0.000000811 23 6 0.000000120 0.000000739 -0.000000374 24 6 0.000000096 -0.000000340 -0.000000549 25 6 -0.000000101 0.000000247 0.000002737 26 6 0.000000089 -0.000000771 -0.000000747 27 6 -0.000000078 0.000000503 -0.000000048 28 6 -0.000000154 -0.000000444 -0.000000423 29 6 0.000000019 0.000000834 0.000000265 30 6 -0.000000056 0.000000433 -0.000000045 31 6 0.000000126 0.000000822 0.000000111 32 1 0.000000045 -0.000000800 -0.000001167 33 1 0.000000051 -0.000000735 0.000000753 34 1 0.000000063 -0.000001327 0.000000426 35 1 -0.000000039 0.000001123 -0.000001361 36 1 -0.000000022 0.000000857 -0.000001639 37 1 0.000000006 0.000000380 -0.000002277 38 1 -0.000000164 0.000000792 0.000001005 39 1 -0.000000232 0.000001617 0.000000148 40 1 0.000000038 -0.000000683 -0.000000527 41 1 -0.000000114 0.000002058 0.000000091 42 1 -0.000000015 -0.000001428 0.000001637 43 1 0.000000123 -0.000002072 -0.000000937 44 1 -0.000000109 0.000000749 0.000003070 45 1 0.000000078 -0.000001502 -0.000000866 46 1 -0.000000078 0.000000871 -0.000000019 47 1 0.000000089 -0.000000790 -0.000000513 48 1 -0.000000096 0.000001598 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000109 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 203 DE= -3.18D-11 DEPred=-5.54D-11 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.80108569D-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= 3.14411410D-03 Quartic linear search produced a step of -0.30618. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90161 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 -0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 -0.00000 0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 0.00000 2.08944 A76 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 -0.00000 0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82994 -0.00000 -0.00000 -0.00000 -0.00001 -2.82995 D6 -0.74460 0.00000 -0.00000 -0.00000 -0.00001 -0.74460 D7 1.37092 -0.00000 -0.00000 -0.00000 -0.00001 1.37091 D8 3.03571 -0.00000 -0.00000 -0.00000 -0.00000 3.03571 D9 0.01154 -0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 -1.03268 0.00000 0.00001 0.00000 0.00001 -1.03267 D11 1.05082 -0.00000 0.00001 0.00000 0.00001 1.05083 D12 3.11658 0.00000 0.00001 0.00000 0.00001 3.11659 D13 1.96417 0.00000 0.00001 0.00000 0.00001 1.96418 D14 -2.23551 -0.00000 0.00001 0.00000 0.00001 -2.23550 D15 -0.16976 0.00000 0.00001 0.00000 0.00001 -0.16975 D16 -0.01784 0.00000 0.00000 0.00000 0.00000 -0.01783 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02675 0.00000 0.00000 0.00000 0.00000 -3.02675 D19 0.11945 0.00000 0.00000 -0.00000 -0.00000 0.11944 D20 -0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00581 D21 3.14058 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D22 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 -0.00000 0.00001 -0.00000 0.00000 -0.90487 D31 1.26214 -0.00000 0.00001 -0.00000 0.00000 1.26214 D32 -2.97465 -0.00000 0.00001 -0.00000 0.00000 -2.97465 D33 -2.97530 0.00000 0.00001 -0.00000 0.00001 -2.97529 D34 -0.80829 0.00000 0.00001 -0.00000 0.00001 -0.80828 D35 1.23811 0.00000 0.00001 -0.00000 0.00001 1.23811 D36 1.19093 0.00000 0.00001 -0.00000 0.00001 1.19094 D37 -2.92524 0.00000 0.00001 -0.00000 0.00001 -2.92524 D38 -0.87885 0.00000 0.00001 -0.00000 0.00001 -0.87884 D39 1.23647 0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84736 0.00000 0.00000 0.00000 0.00000 -0.84736 D41 -2.95360 0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 -0.00000 0.00000 -0.00000 0.00000 -2.99251 D43 1.20685 -0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89939 -0.00000 0.00000 -0.00000 0.00000 -0.89939 D45 -0.88366 -0.00000 0.00000 0.00000 0.00000 -0.88366 D46 -2.96748 0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20946 -0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 0.00000 0.00000 -0.00000 0.00000 -3.05924 D49 0.07891 0.00000 0.00000 0.00000 0.00000 0.07891 D50 1.16215 0.00000 0.00000 -0.00000 0.00000 1.16215 D51 -1.98289 0.00000 0.00000 -0.00000 0.00000 -1.98289 D52 -0.95619 -0.00000 0.00000 -0.00000 -0.00000 -0.95619 D53 2.18196 -0.00000 0.00000 -0.00000 -0.00000 2.18196 D54 1.11775 -0.00000 -0.00000 0.00000 0.00000 1.11775 D55 -0.98362 -0.00000 -0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 -0.00000 -0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 -0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 -0.00000 0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 -0.00000 0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 -0.00000 0.00000 0.00000 -3.12313 D61 1.05868 0.00000 -0.00000 0.00000 0.00000 1.05868 D62 -1.03114 0.00000 -0.00000 0.00000 0.00000 -1.03114 D63 1.92870 0.00000 0.00001 -0.00000 0.00000 1.92871 D64 -1.21801 0.00000 0.00001 -0.00000 0.00001 -1.21800 D65 -2.17721 0.00000 0.00001 -0.00000 0.00000 -2.17721 D66 0.95926 0.00000 0.00001 -0.00000 0.00001 0.95927 D67 -0.10618 0.00000 0.00001 -0.00000 0.00000 -0.10618 D68 3.03029 0.00000 0.00001 -0.00000 0.00000 3.03030 D69 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D70 3.13350 -0.00000 -0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 -0.00000 0.00000 0.01398 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D78 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 -0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00000 0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93289 -0.00000 0.00000 0.00000 0.00000 -2.93289 D90 0.21053 0.00000 0.00000 0.00000 0.00000 0.21054 D91 0.22428 0.00000 0.00000 0.00000 0.00001 0.22428 D92 -2.91548 0.00000 0.00000 0.00000 0.00001 -2.91548 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 -0.00000 0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.211722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717592 2.594868 2 9 0 -3.548888 -0.960046 1.777147 3 9 0 -6.994213 -0.946787 -1.385139 4 8 0 -0.814729 0.224329 -1.276501 5 7 0 -2.100900 2.015152 0.698653 6 7 0 1.550643 -1.061462 0.252433 7 7 0 -1.835319 2.723429 -0.423122 8 7 0 -3.641113 3.568941 0.632052 9 7 0 8.615208 1.016013 -1.665445 10 6 0 -1.510279 -0.227864 -0.142806 11 6 0 -0.881167 -1.590429 0.278643 12 6 0 -1.349933 0.812080 0.993765 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814176 -2.562920 -0.903281 15 6 0 0.483997 -1.421564 0.894144 16 6 0 -3.942759 -0.784146 0.493863 17 6 0 -3.470349 -0.264289 -1.768850 18 6 0 2.651111 -0.991322 1.079926 19 6 0 -5.287147 -0.962662 0.219546 20 6 0 -4.810676 -0.434014 -2.097306 21 6 0 -3.184567 2.525717 1.303057 22 6 0 2.406357 -1.310039 2.386946 23 6 0 -5.698074 -0.780121 -1.091672 24 6 0 3.944755 -0.575511 0.504434 25 6 0 -2.785570 3.642718 -0.415865 26 6 0 5.143238 -0.716547 1.213979 27 6 0 3.977274 -0.024061 -0.781758 28 6 0 6.345939 -0.307044 0.661182 29 6 0 5.175258 0.386852 -1.344813 30 6 0 6.365639 0.248589 -0.623067 31 6 0 7.609868 0.672957 -1.200411 32 1 0 -1.538170 -2.008870 1.046699 33 1 0 -0.293304 1.071690 1.084137 34 1 0 -1.708879 0.423954 1.946045 35 1 0 -0.148196 -2.172058 -1.673112 36 1 0 -1.807154 -2.710105 -1.334743 37 1 0 -0.434980 -3.531407 -0.568725 38 1 0 -0.996050 1.174846 -1.371521 39 1 0 -2.754124 -0.000366 -2.537219 40 1 0 -5.985247 -1.232237 1.001557 41 1 0 -5.166311 -0.301491 -3.111717 42 1 0 -3.592557 2.113105 2.214406 43 1 0 3.089865 -1.315485 3.222836 44 1 0 -2.856075 4.391351 -1.191435 45 1 0 5.145774 -1.161734 2.202968 46 1 0 3.049072 0.078171 -1.331576 47 1 0 7.270713 -0.420691 1.215316 48 1 0 5.193837 0.815764 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605626 4.266513 6.290416 0.000000 5 N 5.066111 3.480176 6.087675 2.960155 0.000000 6 N 2.560480 5.323557 8.701112 3.096107 4.795668 7 N 5.960103 4.620118 6.403916 2.831141 1.352985 8 N 7.148116 4.672415 5.975293 4.776761 2.188824 9 N 9.352005 12.795370 15.734840 9.471101 11.019175 10 C 3.850976 2.894518 5.668666 1.404825 2.467389 11 C 2.836694 3.124041 6.368027 2.390864 3.829409 12 C 3.657732 2.930789 6.372652 2.405411 1.448594 13 C 5.008649 2.370848 4.132818 2.418724 2.855216 14 C 3.924682 4.151211 6.406007 2.812126 5.018028 15 C 1.746906 4.154137 7.832251 3.017839 4.304757 16 C 5.227053 1.353844 3.587265 3.733066 3.357150 17 C 6.243281 3.614462 3.609800 2.744717 3.627646 18 C 2.535912 6.239157 9.955440 4.363783 5.636121 19 C 6.532835 2.334025 2.342934 4.863089 4.387379 20 C 7.389346 4.108552 2.353285 4.132158 4.599858 21 C 5.930217 3.536670 5.813612 4.191258 1.341758 22 C 1.716892 5.996608 10.135645 5.113759 5.850008 23 C 7.487795 3.589080 1.339357 4.989002 4.894740 24 C 3.983820 7.610674 11.107175 5.144333 6.580213 25 C 7.092859 5.155326 6.302041 4.038600 2.088036 26 C 4.711249 8.713754 12.414754 6.525726 7.759206 27 C 4.967388 8.004197 11.026740 4.823874 6.579833 28 C 6.084897 9.978947 13.511341 7.437213 8.760313 29 C 6.286412 9.363306 12.242396 5.992581 7.731080 30 C 6.763060 10.272277 13.434855 7.210080 8.749284 31 C 8.194839 11.664064 14.694791 8.436877 9.985336 32 H 2.779296 2.382556 6.067146 3.302696 4.078058 33 H 3.339779 3.899620 7.421168 2.561741 2.075120 34 H 3.325793 2.308597 6.396129 3.350247 2.059509 35 H 4.385400 4.993793 6.960759 2.518777 5.193366 36 H 4.793109 3.972431 5.478815 3.098258 5.152577 37 H 3.834853 4.670272 7.097206 3.840665 5.928394 38 H 5.210810 4.581359 6.362348 0.972311 2.492474 39 H 6.448018 4.490700 4.494592 2.324038 3.867801 40 H 6.939643 2.571278 2.606877 5.834843 5.072025 41 H 8.342154 5.191410 2.595902 4.751922 5.411331 42 H 5.804331 3.104409 5.821591 4.844609 2.128883 43 H 2.454333 6.803631 11.093150 6.153122 6.663984 44 H 8.041780 6.158727 6.757028 4.640948 3.128744 45 H 4.446546 8.707420 12.660963 7.039565 8.054183 46 H 4.890842 7.367166 10.095592 3.866957 5.864805 47 H 6.788565 10.847596 14.509557 8.485256 9.696773 48 H 7.106885 9.825590 12.351822 6.130608 7.992936 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609353 10.661715 12.728447 0.000000 10 C 3.196927 2.982341 4.422283 10.314609 0.000000 11 C 2.488813 4.473505 5.861851 10.037637 1.558840 12 C 3.531724 2.428256 3.602863 10.315863 1.548867 13 C 4.647677 3.362951 4.198849 11.763888 1.535951 14 C 3.030251 5.405440 6.924488 10.114492 2.552522 15 C 1.295839 4.929035 6.479997 8.866221 2.545058 16 C 5.505693 4.193477 4.365713 12.868789 2.575219 17 C 5.470962 3.662071 4.526272 12.153623 2.547002 18 C 1.378657 6.015529 7.783872 6.865633 4.403988 19 C 6.838583 5.090718 4.838906 14.168410 3.864707 20 C 6.810385 4.650278 4.984066 13.510864 3.841248 21 C 6.032734 2.199831 1.321740 12.260747 3.532134 22 C 2.313047 6.492855 7.965927 7.770600 4.786521 23 C 7.377646 5.257632 5.110445 14.436944 4.329314 24 C 2.455896 6.719570 8.645123 5.390219 5.504287 25 C 6.432626 1.322165 1.354816 11.766001 4.084401 26 C 3.735007 7.950710 9.791265 4.831918 6.808007 27 C 2.834482 6.439220 8.540980 4.834573 5.528384 28 C 4.871456 8.791613 10.712857 3.509025 7.897647 29 C 4.217422 7.446966 9.579253 3.511681 6.820492 30 C 5.066254 8.568578 10.617681 2.595390 7.904919 31 C 6.467857 9.696400 11.761344 1.159592 9.225350 32 H 3.327041 4.964205 5.975473 10.936029 2.141887 33 H 2.939763 2.716226 4.201008 9.323353 2.162234 34 H 3.962230 3.304016 3.918041 10.953546 2.197181 35 H 2.797713 5.326786 7.104457 9.325294 2.824358 36 H 4.063490 5.509550 6.830674 11.073344 2.769543 37 H 3.273778 6.411328 7.882645 10.187626 3.500153 38 H 3.758183 2.000486 4.091742 9.617063 1.934365 39 H 5.238235 3.568286 4.854995 11.447914 2.707789 40 H 7.574958 5.907529 5.355633 15.011357 4.726909 41 H 7.550664 5.241582 5.596631 13.919691 4.710247 42 H 6.354504 3.227528 2.150735 12.856376 3.920774 43 H 3.355149 7.339161 8.710674 7.736963 5.802740 44 H 7.158008 2.101002 2.148895 11.966952 4.924219 45 H 4.091407 8.409905 10.102299 5.634197 7.118835 46 H 2.460312 5.628495 7.797428 5.654458 4.721707 47 H 5.835832 9.771888 11.632941 3.488634 8.887491 48 H 4.849657 7.531523 9.719634 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081913 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860580 4.490289 17 C 3.557350 3.645103 1.394742 3.617757 4.905881 18 C 3.671235 4.389537 5.883454 4.290833 2.217207 19 C 4.450870 4.387572 2.448597 4.881500 5.828531 20 C 4.735343 4.804604 2.437983 4.682942 6.160973 21 C 4.826773 2.529446 3.452181 6.031660 5.404314 22 C 3.915530 4.533658 6.174232 4.771493 2.436466 23 C 5.073160 5.078434 2.793471 5.202530 6.524792 24 C 4.936655 5.495322 7.011513 5.345922 3.583926 25 C 5.612033 3.472841 4.080534 6.529465 6.168723 26 C 6.158894 6.674313 8.317526 6.586552 4.723121 27 C 5.213674 5.677213 6.993851 5.423888 4.118816 28 C 7.350134 7.783925 9.412277 7.668361 5.971498 29 C 6.574613 6.944630 8.260495 6.690997 5.503747 30 C 7.530688 7.903273 9.389223 7.715754 6.299608 31 C 8.911127 9.225605 10.690012 9.029048 7.717008 32 H 1.093918 2.827719 2.628516 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175108 2.618513 34 H 2.742822 1.089183 2.866754 4.223810 3.053054 35 H 2.164460 4.178694 3.549733 1.090386 2.748401 36 H 2.171207 4.246975 2.712791 1.092624 3.446396 37 H 2.164373 4.705783 4.022898 1.092559 2.726892 38 H 3.222264 2.418969 2.721293 3.771369 3.750349 39 H 3.737024 3.885830 2.128282 3.605529 4.927422 40 H 5.167450 5.066106 3.424095 5.669136 6.472905 41 H 5.614121 5.714873 3.422368 5.378878 7.016228 42 H 4.981463 2.865658 3.744822 6.269337 5.554752 43 H 4.951056 5.404359 7.173270 5.815710 3.496371 44 H 6.468622 4.455866 4.879417 7.253570 7.021090 45 H 6.341200 6.895819 8.601047 6.865356 4.848990 46 H 4.563311 5.029620 6.129368 4.699307 3.712498 47 H 8.288473 8.711162 10.405281 8.628038 6.867636 48 H 7.039486 7.344182 8.494943 7.041079 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790904 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490679 4.159617 6.817220 4.214692 4.792359 22 C 6.646172 7.273232 1.367401 8.000519 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890280 7.761987 1.475671 9.244407 9.134913 25 C 4.665170 4.190965 7.298576 5.279315 4.852632 26 C 9.114739 9.126647 2.510810 10.480572 10.494038 27 C 8.058030 7.516591 2.481969 9.365526 8.895324 28 C 10.301113 10.112684 3.780917 11.659913 11.493277 29 C 9.374978 8.680456 3.761655 10.664443 10.047833 30 C 10.420036 9.915771 4.270280 11.745832 11.293775 31 C 11.766771 11.134305 5.706053 13.077635 12.501988 32 H 2.754565 3.834605 4.311216 3.979141 4.803565 33 H 4.136553 4.474146 3.595221 5.461188 5.726724 34 H 2.925502 4.168561 4.665048 4.208029 5.167779 35 H 4.584843 3.832160 4.099936 5.608352 4.993942 36 H 3.407921 2.989429 5.353594 4.192818 3.844898 37 H 4.580508 4.618206 4.323660 5.546472 5.574686 38 H 4.000050 2.889833 4.899353 5.051134 4.203162 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387768 4.640395 7.064552 4.038743 5.153881 43 H 7.562236 8.310135 2.211255 8.906097 9.565534 44 H 5.550394 4.731355 8.028782 6.047019 5.284431 45 H 9.255542 9.529864 2.741096 10.621650 10.869813 46 H 7.277467 6.543037 2.667870 8.542943 7.913553 47 H 11.242533 11.148996 4.656681 12.608931 12.527314 48 H 9.698951 8.749926 4.629152 10.934657 10.085201 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793851 8.835350 0.000000 24 C 7.815539 2.539695 9.776173 0.000000 25 C 2.088440 7.703354 5.338623 7.996104 0.000000 26 C 8.937144 3.036214 11.083957 1.399895 9.193779 27 C 7.882880 3.763270 9.709790 1.399801 7.701636 28 C 9.963287 4.416397 12.180088 2.421224 10.007253 29 C 9.026220 4.946946 10.938705 2.420743 8.650919 30 C 10.005085 5.212045 12.116560 2.794831 9.762565 31 C 11.234763 6.624041 13.387478 4.230629 10.839747 32 H 4.831027 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828592 6.113500 4.583718 3.882213 34 H 2.647357 4.487348 5.156666 5.919522 4.135012 35 H 6.336105 4.873694 5.751235 4.903357 6.507536 36 H 6.022383 5.793516 4.350078 6.404960 6.493073 37 H 6.910322 4.663010 5.961812 5.391759 7.550941 38 H 3.710502 5.645981 5.099926 5.567271 3.194691 39 H 4.616719 7.252118 3.371122 7.379527 4.215826 40 H 4.696480 8.505550 2.160668 9.964103 6.001017 41 H 5.604520 9.412639 2.142998 9.806281 5.337820 42 H 1.080399 6.909027 4.871767 8.183137 3.147900 43 H 7.603215 1.079780 9.804563 2.944166 8.505566 44 H 3.132249 8.544229 5.901783 8.590516 1.080246 45 H 9.154328 2.749590 11.339723 2.161278 9.635729 46 H 7.196529 4.020897 8.792428 2.144873 6.898375 47 H 10.862869 5.081891 13.177284 3.404603 10.968176 48 H 9.294931 5.885240 11.078794 3.404178 8.681365 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074899 7.518573 8.387756 33 H 5.724565 4.787491 6.794067 6.022788 6.923408 34 H 6.984852 6.322496 8.189341 7.630365 8.475195 35 H 6.201054 4.735810 7.148495 5.915654 7.027957 36 H 7.666694 6.401580 8.731055 7.638411 8.720946 37 H 6.497536 5.640464 7.608550 6.886933 7.780729 38 H 6.924812 5.149674 7.760971 6.221470 7.457386 39 H 8.772271 6.956574 9.650646 8.027881 9.321805 40 H 11.142452 10.192729 12.370528 11.518845 12.544985 41 H 11.187971 9.439852 12.114730 10.513982 11.810243 42 H 9.236985 8.417055 10.346175 9.618866 10.521091 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791100 8.146063 10.496864 8.975625 10.125489 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236400 3.322791 0.000000 34 H 9.838761 2.599346 1.779409 0.000000 35 H 8.276781 3.058763 4.259738 4.719460 0.000000 36 H 10.007170 2.497068 4.737583 4.538233 1.776550 37 H 9.099191 2.478859 4.892905 4.857136 1.774753 38 H 8.622238 4.034567 2.556315 3.475371 3.465772 39 H 10.471521 4.284519 4.507678 4.623012 3.500541 40 H 13.903438 4.514609 6.141100 4.682131 6.489090 41 H 12.955052 5.776762 6.575485 6.169365 5.545276 42 H 11.799548 4.751287 3.639660 2.544306 6.733427 43 H 6.629438 5.160917 4.660308 5.261538 5.932037 44 H 11.106867 6.907166 4.771391 5.186528 7.116386 45 H 4.584848 6.835913 5.985277 7.040361 6.638589 46 H 4.601286 5.572676 4.241961 5.787958 3.924627 47 H 2.673355 8.952495 7.710951 9.048782 8.151718 48 H 2.675252 8.048001 6.473104 8.134732 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807089 0.000000 39 H 3.112136 4.660649 2.414706 0.000000 40 H 5.009876 6.209463 6.026412 4.947787 0.000000 41 H 4.499222 6.267748 4.753833 2.497872 4.296042 42 H 6.248799 7.041067 4.525600 5.267606 4.288039 43 H 6.833541 5.631232 6.633593 8.310234 9.343375 44 H 7.179934 8.307801 3.719950 4.594421 6.798946 45 H 7.953367 6.666517 7.480546 9.285825 11.195892 46 H 5.599770 5.074408 4.191337 5.927633 9.422293 47 H 9.703189 8.499239 8.807771 10.712402 13.282499 48 H 7.902962 7.329393 6.275524 7.992180 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055953 0.000000 43 H 10.455581 7.578055 0.000000 44 H 5.572023 4.163240 9.349222 0.000000 45 H 11.632927 9.331835 2.300116 10.314471 0.000000 46 H 8.414604 7.799115 4.763046 7.313954 4.292612 47 H 13.168788 11.199507 4.723377 11.467346 2.457635 48 H 10.448732 9.981447 6.318033 8.882895 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520267919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098525911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000106 -0.000001677 -0.000001140 2 9 0.000000021 -0.000001194 -0.000000403 3 9 -0.000000058 0.000000877 -0.000000282 4 8 -0.000000073 0.000000700 0.000000212 5 7 -0.000000064 -0.000000474 0.000001682 6 7 0.000000015 -0.000000201 -0.000000718 7 7 -0.000000004 0.000000353 0.000002042 8 7 0.000000088 -0.000000493 0.000002511 9 7 -0.000000065 0.000001072 0.000000365 10 6 0.000000024 0.000000021 0.000000008 11 6 -0.000000041 -0.000000183 -0.000001041 12 6 0.000000117 -0.000000676 0.000000719 13 6 -0.000000012 0.000000275 -0.000000162 14 6 -0.000000012 0.000000587 -0.000001618 15 6 0.000000022 -0.000000604 -0.000000810 16 6 0.000000024 -0.000000350 -0.000000299 17 6 0.000000028 0.000001198 0.000000167 18 6 -0.000000015 -0.000000697 -0.000000692 19 6 0.000000033 -0.000000190 -0.000000377 20 6 -0.000000143 0.000001365 -0.000000045 21 6 0.000000077 -0.000001020 0.000001743 22 6 0.000000112 -0.000001639 -0.000000851 23 6 -0.000000018 0.000000679 -0.000000167 24 6 0.000000043 -0.000000315 -0.000000486 25 6 -0.000000134 0.000000422 0.000002617 26 6 0.000000125 -0.000000783 -0.000000624 27 6 -0.000000032 0.000000542 -0.000000149 28 6 0.000000005 -0.000000370 -0.000000528 29 6 0.000000088 0.000000847 0.000000188 30 6 0.000000057 0.000000428 -0.000000061 31 6 -0.000000227 0.000000773 0.000000309 32 1 0.000000076 -0.000000740 -0.000001247 33 1 0.000000053 -0.000000743 0.000000817 34 1 0.000000065 -0.000001295 0.000000389 35 1 -0.000000061 0.000001103 -0.000001377 36 1 -0.000000045 0.000000856 -0.000001666 37 1 -0.000000000 0.000000354 -0.000002280 38 1 -0.000000106 0.000000903 0.000000823 39 1 -0.000000064 0.000001712 0.000000146 40 1 0.000000056 -0.000000719 -0.000000527 41 1 -0.000000123 0.000002056 0.000000062 42 1 0.000000038 -0.000001515 0.000001571 43 1 0.000000137 -0.000002155 -0.000000945 44 1 -0.000000026 0.000000799 0.000003136 45 1 0.000000077 -0.000001463 -0.000000886 46 1 -0.000000079 0.000000856 -0.000000019 47 1 0.000000023 -0.000000798 -0.000000510 48 1 -0.000000108 0.000001515 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000083 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= -3.18D-12 DEPred=-2.21D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.41446197D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 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2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.069498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751555 -1.717561 2.594882 2 9 0 -3.548904 -0.960078 1.777137 3 9 0 -6.994200 -0.946811 -1.385179 4 8 0 -0.814728 0.224346 -1.276478 5 7 0 -2.100918 2.015156 0.698675 6 7 0 1.550645 -1.061452 0.252440 7 7 0 -1.835302 2.723455 -0.423078 8 7 0 -3.641137 3.568938 0.632049 9 7 0 8.615213 1.015961 -1.665488 10 6 0 -1.510283 -0.227857 -0.142790 11 6 0 -0.881164 -1.590419 0.278656 12 6 0 -1.349955 0.812082 0.993790 13 6 0 -2.997592 -0.431978 -0.467431 14 6 0 -0.814170 -2.562908 -0.903270 15 6 0 0.483999 -1.421548 0.894155 16 6 0 -3.942764 -0.784167 0.493852 17 6 0 -3.470339 -0.264275 -1.768850 18 6 0 2.651114 -0.991306 1.079931 19 6 0 -5.287149 -0.962692 0.219521 20 6 0 -4.810661 -0.434007 -2.097320 21 6 0 -3.184611 2.525702 1.303048 22 6 0 2.406363 -1.310014 2.386953 23 6 0 -5.698065 -0.780137 -1.091699 24 6 0 3.944758 -0.575505 0.504431 25 6 0 -2.785557 3.642740 -0.415837 26 6 0 5.143241 -0.716528 1.213979 27 6 0 3.977277 -0.024083 -0.781773 28 6 0 6.345943 -0.307038 0.661171 29 6 0 5.175262 0.386816 -1.344838 30 6 0 6.365644 0.248567 -0.623090 31 6 0 7.609872 0.672919 -1.200444 32 1 0 -1.538164 -2.008866 1.046712 33 1 0 -0.293329 1.071693 1.084181 34 1 0 -1.708916 0.423949 1.946061 35 1 0 -0.148194 -2.172039 -1.673102 36 1 0 -1.807147 -2.710100 -1.334729 37 1 0 -0.434965 -3.531393 -0.568717 38 1 0 -0.996040 1.174865 -1.371488 39 1 0 -2.754110 -0.000335 -2.537209 40 1 0 -5.985252 -1.232283 1.001523 41 1 0 -5.166289 -0.301473 -3.111732 42 1 0 -3.592632 2.113070 2.214375 43 1 0 3.089872 -1.315458 3.222842 44 1 0 -2.856036 4.391390 -1.191393 45 1 0 5.145778 -1.161692 2.202977 46 1 0 3.049076 0.078138 -1.331593 47 1 0 7.270717 -0.420674 1.215307 48 1 0 5.193841 0.815706 -2.340346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442571 0.000000 3 F 8.742520 4.676589 0.000000 4 O 4.605613 4.266515 6.290413 0.000000 5 N 5.066102 3.480196 6.087684 2.960155 0.000000 6 N 2.560481 5.323568 8.701109 3.096103 4.795681 7 N 5.960079 4.620152 6.403961 2.831150 1.352985 8 N 7.148114 4.672443 5.975302 4.776752 2.188824 9 N 9.352006 12.795396 15.734828 9.471102 11.019216 10 C 3.850971 2.894520 5.668666 1.404825 2.467391 11 C 2.836695 3.124038 6.368028 2.390863 3.829411 12 C 3.657723 2.930796 6.372652 2.405414 1.448594 13 C 5.008651 2.370848 4.132818 2.418722 2.855222 14 C 3.924688 4.151195 6.405996 2.812129 5.018030 15 C 1.746907 4.154146 7.832254 3.017831 4.304759 16 C 5.227063 1.353844 3.587265 3.733065 3.357165 17 C 6.243283 3.614463 3.609800 2.744713 3.627643 18 C 2.535912 6.239175 9.955442 4.363775 5.636132 19 C 6.532849 2.334024 2.342934 4.863087 4.387394 20 C 7.389352 4.108552 2.353285 4.132154 4.599858 21 C 5.930222 3.536685 5.813594 4.191246 1.341758 22 C 1.716892 5.996627 10.135654 5.113748 5.850011 23 C 7.487806 3.589079 1.339357 4.988999 4.894749 24 C 3.983821 7.610694 11.107173 5.144327 6.580233 25 C 7.092843 5.155364 6.302086 4.038600 2.088036 26 C 4.711250 8.713774 12.414755 6.525719 7.759219 27 C 4.967389 8.004219 11.026733 4.823874 6.579870 28 C 6.084898 9.978970 13.511338 7.437207 8.760334 29 C 6.286413 9.363329 12.242385 5.992583 7.731121 30 C 6.763061 10.272301 13.434847 7.210079 8.749318 31 C 8.194841 11.664089 14.694781 8.436877 9.985375 32 H 2.779299 2.382551 6.067156 3.302697 4.078060 33 H 3.339752 3.899622 7.421170 2.561750 2.075119 34 H 3.325801 2.308598 6.396121 3.350249 2.059509 35 H 4.385406 4.993779 6.960738 2.518777 5.193366 36 H 4.793113 3.972406 5.478800 3.098268 5.152579 37 H 3.834862 4.670258 7.097199 3.840666 5.928396 38 H 5.210789 4.581369 6.362359 0.972311 2.492472 39 H 6.448016 4.490701 4.494592 2.324033 3.867791 40 H 6.939659 2.571277 2.606878 5.834842 5.072044 41 H 8.342160 5.191410 2.595902 4.751918 5.411327 42 H 5.804350 3.104405 5.821540 4.844593 2.128883 43 H 2.454332 6.803654 11.093163 6.153111 6.663986 44 H 8.041758 6.158770 6.757096 4.640952 3.128745 45 H 4.446547 8.707439 12.660968 7.039555 8.054186 46 H 4.890843 7.367187 10.095582 3.866962 5.864850 47 H 6.788566 10.847618 14.509556 8.485250 9.696790 48 H 7.106886 9.825614 12.351808 6.130614 7.992987 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609351 10.661725 12.728491 0.000000 10 C 3.196931 2.982355 4.422280 10.314619 0.000000 11 C 2.488812 4.473513 5.861852 10.037634 1.558840 12 C 3.531743 2.428255 3.602864 10.315905 1.548867 13 C 4.647678 3.362982 4.198850 11.763890 1.535951 14 C 3.030244 5.405454 6.924485 10.114472 2.552522 15 C 1.295839 4.929028 6.480000 8.866220 2.545057 16 C 5.505698 4.193515 4.365730 12.868799 2.575220 17 C 5.470958 3.662100 4.526258 12.153610 2.547001 18 C 1.378657 6.015515 7.783884 6.865633 4.403990 19 C 6.838586 5.090762 4.838926 14.168415 3.864708 20 C 6.810380 4.650314 4.984056 13.510847 3.841248 21 C 6.032753 2.199831 1.321740 12.260807 3.532126 22 C 2.313047 6.492832 7.965935 7.770602 4.786521 23 C 7.377645 5.257676 5.110452 14.436936 4.329314 24 C 2.455896 6.719562 8.645143 5.390219 5.504292 25 C 6.432625 1.322165 1.354817 11.766017 4.084409 26 C 3.735008 7.950692 9.791280 4.831918 6.808011 27 C 2.834480 6.439232 8.541014 4.834572 5.528394 28 C 4.871456 8.791601 10.712880 3.509025 7.897652 29 C 4.217420 7.446981 9.579294 3.511681 6.820503 30 C 5.066253 8.568581 10.617716 2.595390 7.904928 31 C 6.467855 9.696407 11.761384 1.159592 9.225360 32 H 3.327041 4.964215 5.975478 10.936027 2.141888 33 H 2.939785 2.716216 4.201009 9.323406 2.162236 34 H 3.962259 3.304016 3.918044 10.953602 2.197180 35 H 2.797708 5.326796 7.104448 9.325273 2.824356 36 H 4.063485 5.509576 6.830670 11.073325 2.769545 37 H 3.273767 6.411340 7.882644 10.187593 3.500153 38 H 3.758173 2.000493 4.091733 9.617062 1.934367 39 H 5.238227 3.568304 4.854969 11.447893 2.707788 40 H 7.574962 5.907575 5.355662 15.011367 4.726909 41 H 7.550656 5.241615 5.596612 13.919664 4.710246 42 H 6.354532 3.227528 2.150735 12.856456 3.920758 43 H 3.355150 7.339134 8.710684 7.736968 5.802739 44 H 7.158000 2.101002 2.148895 11.966947 4.924231 45 H 4.091409 8.409876 10.102304 5.634197 7.118836 46 H 2.460309 5.628521 7.797469 5.654457 4.721720 47 H 5.835833 9.771870 11.632960 3.488634 8.887495 48 H 4.849654 7.531552 9.719684 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081907 0.000000 15 C 1.506993 2.891785 3.867123 2.493728 0.000000 16 C 3.173286 3.085548 1.393359 3.860567 4.490293 17 C 3.557354 3.645099 1.394742 3.617759 4.905881 18 C 3.671235 4.389554 5.883457 4.290829 2.217207 19 C 4.450869 4.387574 2.448597 4.881485 5.828536 20 C 4.735346 4.804600 2.437983 4.682939 6.160973 21 C 4.826770 2.529447 3.452166 6.031649 5.404321 22 C 3.915530 4.533665 6.174236 4.771493 2.436467 23 C 5.073161 5.078433 2.793471 5.202520 6.524795 24 C 4.936654 5.495349 7.011515 5.345913 3.583926 25 C 5.612040 3.472841 4.080558 6.529474 6.168719 26 C 6.158894 6.674334 8.317528 6.586548 4.723122 27 C 5.213672 5.677253 6.993854 5.423869 4.118814 28 C 7.350133 7.783952 9.412279 7.668353 5.971498 29 C 6.574610 6.944673 8.260498 6.690975 5.503746 30 C 7.530686 7.903310 9.389226 7.715738 6.299607 31 C 8.911124 9.225645 10.690015 9.029029 7.717007 32 H 1.093918 2.827714 2.628523 2.152571 2.111247 33 H 2.842756 1.091800 3.461440 4.175112 2.618511 34 H 2.742825 1.089183 2.866747 4.223810 3.053071 35 H 2.164460 4.178698 3.549721 1.090386 2.748402 36 H 2.171207 4.246974 2.712785 1.092624 3.446395 37 H 2.164373 4.705784 4.022895 1.092559 2.726890 38 H 3.222262 2.418968 2.721301 3.771373 3.750336 39 H 3.737030 3.885823 2.128282 3.605538 4.927419 40 H 5.167447 5.066110 3.424095 5.669118 6.472910 41 H 5.614126 5.714868 3.422368 5.378878 7.016228 42 H 4.981455 2.865658 3.744786 6.269317 5.554766 43 H 4.951057 5.404365 7.173275 5.815709 3.496371 44 H 6.468632 4.455866 4.879451 7.253585 7.021082 45 H 6.341203 6.895830 8.601049 6.865359 4.848992 46 H 4.563307 5.029667 6.129371 4.699282 3.712496 47 H 8.288474 8.711185 10.405283 8.628032 6.867636 48 H 7.039482 7.344232 8.494946 7.041052 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623113 6.790899 0.000000 19 C 1.383654 2.782481 7.984807 0.000000 20 C 2.755000 1.390384 8.129182 2.423695 0.000000 21 C 3.490677 4.159588 6.817245 4.214687 4.792330 22 C 6.646184 7.273231 1.367401 8.000532 8.541752 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890289 7.761980 1.475671 9.244414 9.134906 25 C 4.665208 4.190983 7.298568 5.279360 4.852660 26 C 9.114749 9.126640 2.510811 10.480581 10.494032 27 C 8.058040 7.516582 2.481969 9.365531 8.895312 28 C 10.301123 10.112676 3.780918 11.659921 11.493268 29 C 9.374987 8.680445 3.761655 10.664447 10.047818 30 C 10.420046 9.915761 4.270280 11.745838 11.293762 31 C 11.766781 11.134294 5.706053 13.077640 12.501973 32 H 2.754568 3.834617 4.311216 3.979147 4.803577 33 H 4.136554 4.474146 3.595237 5.461190 5.726724 34 H 2.925497 4.168552 4.665082 4.208024 5.167769 35 H 4.584827 3.832150 4.099933 5.608332 4.993928 36 H 3.407901 2.989436 5.353590 4.192796 3.844898 37 H 4.580498 4.618211 4.323651 5.546461 5.574688 38 H 4.000060 2.889840 4.899336 5.051146 4.203170 39 H 3.348824 1.083062 6.578919 3.865485 2.147319 40 H 2.151812 3.864815 8.640084 1.082384 3.408773 41 H 3.837999 2.163553 8.897061 3.398392 1.083083 42 H 3.387739 4.640345 7.064593 4.038705 5.153825 43 H 7.562250 8.310135 2.211255 8.906113 9.565537 44 H 5.550442 4.731388 8.028762 6.047080 5.284479 45 H 9.255552 9.529860 2.741097 10.621660 10.869810 46 H 7.277475 6.543027 2.667870 8.542945 7.913539 47 H 11.242544 11.148988 4.656681 12.608940 12.527306 48 H 9.698960 8.749913 4.629152 10.934659 10.085183 21 22 23 24 25 21 C 0.000000 22 C 6.866336 0.000000 23 C 4.793833 8.835358 0.000000 24 C 7.815574 2.539696 9.776172 0.000000 25 C 2.088440 7.703339 5.338665 7.996101 0.000000 26 C 8.937176 3.036215 11.083958 1.399896 9.193767 27 C 7.882927 3.763272 9.709785 1.399801 7.701651 28 C 9.963327 4.416398 12.180086 2.421225 10.007246 29 C 9.026274 4.946949 10.938698 2.420743 8.650937 30 C 10.005135 5.212047 12.116555 2.794831 9.762573 31 C 11.234819 6.624043 13.387472 4.230629 10.839760 32 H 4.831025 4.224208 4.836047 5.693069 5.969563 33 H 3.243696 3.828587 6.113501 4.583749 3.882208 34 H 2.647360 4.487374 5.156658 5.919564 4.135013 35 H 6.336093 4.873695 5.751216 4.903349 6.507538 36 H 6.022367 5.793516 4.350065 6.404953 6.493091 37 H 6.910316 4.663009 5.961807 5.391742 7.550949 38 H 3.710492 5.645959 5.099937 5.567258 3.194690 39 H 4.616684 7.252111 3.371122 7.379514 4.215828 40 H 4.696484 8.505567 2.160668 9.964114 6.001068 41 H 5.604485 9.412638 2.142998 9.806268 5.337842 42 H 1.080399 6.909068 4.871716 8.183190 3.147900 43 H 7.603240 1.079780 9.804574 2.944167 8.505549 44 H 3.132249 8.544203 5.901844 8.590498 1.080246 45 H 9.154351 2.749590 11.339727 2.161278 9.635706 46 H 7.196580 4.020899 8.792421 2.144873 6.898401 47 H 10.862906 5.081892 13.177284 3.404603 10.968163 48 H 9.294992 5.885242 11.078784 3.404178 8.681397 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140262 8.074899 7.518570 8.387754 33 H 5.724585 4.787545 6.794098 6.022846 6.923455 34 H 6.984890 6.322547 8.189385 7.630419 8.475246 35 H 6.201052 4.735789 7.148488 5.915631 7.027940 36 H 7.666690 6.401563 8.731048 7.638392 8.720932 37 H 6.497526 5.640434 7.608534 6.886898 7.780702 38 H 6.924795 5.149673 7.760957 6.221471 7.457380 39 H 8.772257 6.956558 9.650630 8.027863 9.321787 40 H 11.142464 10.192737 12.370541 11.518853 12.544995 41 H 11.187960 9.439833 12.114714 10.513959 11.810222 42 H 9.237039 8.417116 10.346237 9.618935 10.521161 43 H 2.934378 4.300241 4.263925 5.301913 5.288482 44 H 9.791070 8.146064 10.496839 8.975628 10.125478 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236451 3.322779 0.000000 34 H 9.838815 2.599340 1.779409 0.000000 35 H 8.276762 3.058763 4.259750 4.719464 0.000000 36 H 10.007153 2.497067 4.737586 4.538225 1.776550 37 H 9.099160 2.478860 4.892906 4.857137 1.774753 38 H 8.622235 4.034567 2.556317 3.475370 3.465773 39 H 10.471501 4.284531 4.507677 4.623003 3.500539 40 H 13.903448 4.514611 6.141102 4.682127 6.489068 41 H 12.955028 5.776775 6.575485 6.169354 5.545263 42 H 11.799624 4.751276 3.639671 2.544309 6.733408 43 H 6.629442 5.160918 4.660301 5.261565 5.932038 44 H 11.106860 6.907182 4.771382 5.186529 7.116392 45 H 4.584848 6.835916 5.985282 7.040390 6.638594 46 H 4.601286 5.572673 4.242026 5.788012 3.924597 47 H 2.673355 8.952495 7.710976 9.048823 8.151714 48 H 2.675251 8.047998 6.473172 8.134790 6.157043 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968904 4.807090 0.000000 39 H 3.112158 4.660662 2.414707 0.000000 40 H 5.009848 6.209448 6.026424 4.947787 0.000000 41 H 4.499228 6.267753 4.753840 2.497872 4.296042 42 H 6.248765 7.041052 4.525586 5.267556 4.288011 43 H 6.833540 5.631230 6.633571 8.310226 9.343397 44 H 7.179963 8.307815 3.719952 4.594437 6.799013 45 H 7.953371 6.666518 7.480524 9.285814 11.195906 46 H 5.599748 5.074370 4.191344 5.927616 9.422299 47 H 9.703184 8.499226 8.807754 10.712387 13.282513 48 H 7.902937 7.329351 6.275533 7.992159 11.846285 41 42 43 44 45 41 H 0.000000 42 H 6.055892 0.000000 43 H 10.455581 7.578104 0.000000 44 H 5.572067 4.163240 9.349192 0.000000 45 H 11.632920 9.331881 2.300113 10.314431 0.000000 46 H 8.414583 7.799174 4.763050 7.313969 4.292613 47 H 13.168774 11.199569 4.723378 11.467314 2.457634 48 H 10.448704 9.981520 6.318038 8.882912 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832946 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7507964435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7086222693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000074 -0.000001894 -0.000001352 2 9 0.000000079 -0.000001185 -0.000000537 3 9 -0.000000030 0.000000906 -0.000000225 4 8 0.000000261 0.000001153 0.000000407 5 7 -0.000000066 -0.000000597 0.000000980 6 7 0.000000248 -0.000000041 -0.000000636 7 7 0.000000105 0.000000194 0.000001727 8 7 -0.000000124 -0.000000627 0.000002539 9 7 -0.000000120 0.000001114 0.000000433 10 6 -0.000000230 -0.000000031 0.000000068 11 6 -0.000000084 0.000000072 -0.000001154 12 6 0.000000095 -0.000000722 0.000000644 13 6 -0.000000034 0.000000428 -0.000000265 14 6 -0.000000002 0.000000492 -0.000001675 15 6 0.000000056 -0.000000731 -0.000000494 16 6 -0.000000079 -0.000000454 0.000000033 17 6 0.000000002 0.000001124 0.000000097 18 6 -0.000000075 -0.000000993 -0.000000899 19 6 0.000000144 -0.000000149 -0.000000319 20 6 -0.000000269 0.000001341 0.000000033 21 6 0.000000286 -0.000000641 0.000002327 22 6 0.000000136 -0.000001400 -0.000000843 23 6 -0.000000020 0.000000765 -0.000000498 24 6 0.000000099 -0.000000383 -0.000000497 25 6 0.000000080 0.000000065 0.000002769 26 6 0.000000058 -0.000000762 -0.000000677 27 6 -0.000000074 0.000000505 -0.000000101 28 6 -0.000000110 -0.000000490 -0.000000322 29 6 -0.000000063 0.000000852 0.000000196 30 6 -0.000000020 0.000000439 -0.000000108 31 6 0.000000047 0.000000843 0.000000168 32 1 0.000000021 -0.000000746 -0.000001180 33 1 0.000000015 -0.000000703 0.000000730 34 1 0.000000063 -0.000001350 0.000000456 35 1 -0.000000050 0.000001118 -0.000001350 36 1 -0.000000042 0.000000866 -0.000001653 37 1 -0.000000011 0.000000385 -0.000002265 38 1 -0.000000093 0.000000876 0.000000944 39 1 -0.000000229 0.000001594 0.000000161 40 1 0.000000015 -0.000000685 -0.000000521 41 1 -0.000000109 0.000002053 0.000000101 42 1 0.000000021 -0.000001453 0.000001674 43 1 0.000000121 -0.000002076 -0.000000933 44 1 -0.000000113 0.000000734 0.000003045 45 1 0.000000082 -0.000001491 -0.000000908 46 1 -0.000000054 0.000000887 0.000000004 47 1 0.000000092 -0.000000804 -0.000000509 48 1 -0.000000097 0.000001601 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000779 RMS 0.000000120 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= 3.37D-11 DEPred=-3.07D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.47337069D-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= 3.14411412D-03 Quartic linear search produced a step of -0.76230. Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90161 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.221822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717575 2.594873 2 9 0 -3.548893 -0.960047 1.777143 3 9 0 -6.994206 -0.946801 -1.385154 4 8 0 -0.814728 0.224339 -1.276496 5 7 0 -2.100912 2.015154 0.698661 6 7 0 1.550645 -1.061455 0.252436 7 7 0 -1.835330 2.723437 -0.423110 8 7 0 -3.641130 3.568938 0.632064 9 7 0 8.615216 1.015978 -1.665462 10 6 0 -1.510280 -0.227858 -0.142803 11 6 0 -0.881164 -1.590422 0.278645 12 6 0 -1.349940 0.812084 0.993771 13 6 0 -2.997592 -0.431976 -0.467434 14 6 0 -0.814169 -2.562912 -0.903280 15 6 0 0.483998 -1.421554 0.894147 16 6 0 -3.942760 -0.784148 0.493858 17 6 0 -3.470344 -0.264288 -1.768853 18 6 0 2.651112 -0.991312 1.079929 19 6 0 -5.287146 -0.962670 0.219537 20 6 0 -4.810669 -0.434019 -2.097314 21 6 0 -3.184583 2.525712 1.303065 22 6 0 2.406358 -1.310022 2.386951 23 6 0 -5.698069 -0.780130 -1.091683 24 6 0 3.944757 -0.575507 0.504434 25 6 0 -2.785584 3.642723 -0.415851 26 6 0 5.143241 -0.716546 1.213979 27 6 0 3.977277 -0.024064 -0.781760 28 6 0 6.345943 -0.307052 0.661177 29 6 0 5.175263 0.386840 -1.344819 30 6 0 6.365644 0.248575 -0.623074 31 6 0 7.609874 0.672932 -1.200423 32 1 0 -1.538168 -2.008865 1.046700 33 1 0 -0.293313 1.071698 1.084147 34 1 0 -1.708887 0.423954 1.946049 35 1 0 -0.148187 -2.172048 -1.673108 36 1 0 -1.807145 -2.710098 -1.334744 37 1 0 -0.434973 -3.531399 -0.568723 38 1 0 -0.996056 1.174854 -1.371518 39 1 0 -2.754118 -0.000362 -2.537219 40 1 0 -5.985248 -1.232248 1.001545 41 1 0 -5.166301 -0.301496 -3.111726 42 1 0 -3.592574 2.113094 2.214410 43 1 0 3.089865 -1.315465 3.222841 44 1 0 -2.856088 4.391360 -1.191416 45 1 0 5.145776 -1.161729 2.202969 46 1 0 3.049075 0.078169 -1.331578 47 1 0 7.270718 -0.420700 1.215310 48 1 0 5.193843 0.815747 -2.340320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442561 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605623 4.266514 6.290415 0.000000 5 N 5.066106 3.480172 6.087676 2.960158 0.000000 6 N 2.560480 5.323561 8.701110 3.096108 4.795676 7 N 5.960098 4.620116 6.403919 2.831146 1.352985 8 N 7.148111 4.672411 5.975298 4.776765 2.188824 9 N 9.352005 12.795380 15.734838 9.471105 11.019202 10 C 3.850974 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124043 6.368026 2.390864 3.829409 12 C 3.657727 2.930788 6.372653 2.405413 1.448594 13 C 5.008648 2.370848 4.132818 2.418723 2.855216 14 C 3.924685 4.151212 6.406003 2.812127 5.018029 15 C 1.746906 4.154141 7.832251 3.017838 4.304758 16 C 5.227055 1.353844 3.587265 3.733066 3.357148 17 C 6.243280 3.614463 3.609800 2.744716 3.627648 18 C 2.535912 6.239163 9.955440 4.363783 5.636128 19 C 6.532838 2.334024 2.342933 4.863088 4.387378 20 C 7.389346 4.108552 2.353286 4.132157 4.599860 21 C 5.930211 3.536664 5.813614 4.191260 1.341758 22 C 1.716892 5.996613 10.135646 5.113756 5.850009 23 C 7.487797 3.589080 1.339356 4.989001 4.894741 24 C 3.983820 7.610681 11.107175 5.144334 6.580225 25 C 7.092854 5.155324 6.302046 4.038605 2.088036 26 C 4.711249 8.713761 12.414754 6.525728 7.759219 27 C 4.967388 8.004205 11.026739 4.823876 6.579851 28 C 6.084898 9.978956 13.511341 7.437215 8.760331 29 C 6.286412 9.363315 12.242394 5.992585 7.731102 30 C 6.763060 10.272286 13.434854 7.210083 8.749306 31 C 8.194840 11.664073 14.694789 8.436880 9.985361 32 H 2.779299 2.382558 6.067145 3.302696 4.078057 33 H 3.339773 3.899620 7.421169 2.561743 2.075120 34 H 3.325789 2.308595 6.396130 3.350247 2.059509 35 H 4.385401 4.993794 6.960756 2.518779 5.193369 36 H 4.793112 3.972431 5.478810 3.098258 5.152577 37 H 3.834858 4.670272 7.097200 3.840667 5.928395 38 H 5.210810 4.581359 6.362343 0.972311 2.492479 39 H 6.448016 4.490700 4.494592 2.324037 3.867804 40 H 6.939646 2.571278 2.606877 5.834842 5.072024 41 H 8.342153 5.191410 2.595902 4.751921 5.411334 42 H 5.804326 3.104401 5.821591 4.844610 2.128883 43 H 2.454333 6.803637 11.093152 6.153119 6.663983 44 H 8.041775 6.158725 6.757036 4.640954 3.128744 45 H 4.446546 8.707427 12.660964 7.039565 8.054193 46 H 4.890842 7.367172 10.095590 3.866960 5.864823 47 H 6.788565 10.847605 14.509557 8.485258 9.696791 48 H 7.106885 9.825599 12.351820 6.130613 7.992961 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.967006 2.255920 0.000000 9 N 7.609351 10.661743 12.728481 0.000000 10 C 3.196929 2.982344 4.422284 10.314615 0.000000 11 C 2.488813 4.473508 5.861851 10.037635 1.558840 12 C 3.531730 2.428256 3.602863 10.315882 1.548867 13 C 4.647678 3.362953 4.198851 11.763891 1.535951 14 C 3.030247 5.405444 6.924490 10.114479 2.552523 15 C 1.295839 4.929037 6.479999 8.866220 2.545058 16 C 5.505695 4.193477 4.365712 12.868794 2.575220 17 C 5.470960 3.662076 4.526278 12.153622 2.547002 18 C 1.378657 6.015535 7.783879 6.865633 4.403989 19 C 6.838584 5.090719 4.838907 14.168414 3.864707 20 C 6.810383 4.650283 4.984073 13.510861 3.841248 21 C 6.032741 2.199831 1.321740 12.260779 3.532134 22 C 2.313047 6.492854 7.965927 7.770601 4.786521 23 C 7.377645 5.257635 5.110450 14.436944 4.329314 24 C 2.455896 6.719582 8.645137 5.390218 5.504290 25 C 6.432633 1.322165 1.354816 11.766034 4.084404 26 C 3.735006 7.950723 9.791280 4.831918 6.808010 27 C 2.834482 6.439239 8.541000 4.834572 5.528388 28 C 4.871455 8.791631 10.712878 3.509025 7.897651 29 C 4.217421 7.446989 9.579279 3.511681 6.820497 30 C 5.066253 8.568600 10.617707 2.595390 7.904924 31 C 6.467856 9.696426 11.761375 1.159592 9.225356 32 H 3.327041 4.964205 5.975472 10.936027 2.141887 33 H 2.939773 2.716226 4.201007 9.323376 2.162235 34 H 3.962235 3.304016 3.918041 10.953565 2.197181 35 H 2.797707 5.326793 7.104462 9.325277 2.824359 36 H 4.063486 5.509553 6.830675 11.073330 2.769543 37 H 3.273775 6.411332 7.882646 10.187609 3.500153 38 H 3.758189 2.000492 4.091746 9.617078 1.934365 39 H 5.238232 3.568293 4.855002 11.447911 2.707789 40 H 7.574959 5.907529 5.355632 15.011362 4.726909 41 H 7.550661 5.241588 5.596639 13.919685 4.710246 42 H 6.354510 3.227528 2.150735 12.856407 3.920773 43 H 3.355149 7.339158 8.710672 7.736965 5.802739 44 H 7.158016 2.101002 2.148895 11.966985 4.924223 45 H 4.091406 8.409914 10.102310 5.634197 7.118837 46 H 2.460312 5.628514 7.797448 5.654457 4.721711 47 H 5.835832 9.771905 11.632962 3.488634 8.887495 48 H 4.849656 7.531550 9.719664 3.493039 7.131862 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891781 3.867122 2.493728 0.000000 16 C 3.173289 3.085545 1.393359 3.860580 4.490290 17 C 3.557348 3.645104 1.394742 3.617755 4.905880 18 C 3.671235 4.389542 5.883455 4.290830 2.217207 19 C 4.450870 4.387572 2.448597 4.881497 5.828532 20 C 4.735341 4.804605 2.437983 4.682939 6.160972 21 C 4.826772 2.529446 3.452181 6.031660 5.404314 22 C 3.915531 4.533658 6.174233 4.771493 2.436466 23 C 5.073159 5.078435 2.793471 5.202527 6.524792 24 C 4.936654 5.495333 7.011515 5.345916 3.583926 25 C 5.612035 3.472841 4.080537 6.529470 6.168725 26 C 6.158893 6.674324 8.317528 6.586546 4.723121 27 C 5.213673 5.677226 6.993853 5.423880 4.118816 28 C 7.350132 7.783938 9.412279 7.668353 5.971498 29 C 6.574611 6.944646 8.260497 6.690986 5.503747 30 C 7.530687 7.903289 9.389226 7.715744 6.299607 31 C 8.911125 9.225623 10.690015 9.029036 7.717007 32 H 1.093918 2.827718 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175111 2.618515 34 H 2.742821 1.089183 2.866753 4.223809 3.053055 35 H 2.164460 4.178696 3.549733 1.090386 2.748399 36 H 2.171207 4.246974 2.712790 1.092624 3.446395 37 H 2.164373 4.705783 4.022896 1.092559 2.726892 38 H 3.222264 2.418973 2.721289 3.771369 3.750352 39 H 3.737022 3.885831 2.128282 3.605526 4.927419 40 H 5.167450 5.066107 3.424095 5.669134 6.472906 41 H 5.614120 5.714874 3.422368 5.378874 7.016226 42 H 4.981461 2.865658 3.744820 6.269335 5.554753 43 H 4.951057 5.404358 7.173270 5.815710 3.496371 44 H 6.468626 4.455866 4.879421 7.253576 7.021092 45 H 6.341200 6.895827 8.601048 6.865351 4.848989 46 H 4.563310 5.029634 6.129370 4.699299 3.712498 47 H 8.288472 8.711175 10.405284 8.628030 6.867635 48 H 7.039484 7.344200 8.494946 7.041067 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623107 6.790902 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755001 1.390384 8.129184 2.423695 0.000000 21 C 3.490677 4.159620 6.817227 4.214691 4.792362 22 C 6.646175 7.273231 1.367401 8.000522 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890283 7.761985 1.475671 9.244410 9.134911 25 C 4.665171 4.190973 7.298583 5.279316 4.852640 26 C 9.114743 9.126645 2.510810 10.480576 10.494036 27 C 8.058034 7.516589 2.481969 9.365528 8.895321 28 C 10.301117 10.112683 3.780917 11.659916 11.493276 29 C 9.374982 8.680454 3.761655 10.664446 10.047831 30 C 10.420041 9.915770 4.270280 11.745835 11.293773 31 C 11.766776 11.134304 5.706052 13.077638 12.501986 32 H 2.754565 3.834604 4.311216 3.979141 4.803564 33 H 4.136553 4.474147 3.595229 5.461188 5.726725 34 H 2.925501 4.168561 4.665054 4.208029 5.167780 35 H 4.584844 3.832158 4.099930 5.608351 4.993940 36 H 3.407920 2.989425 5.353591 4.192815 3.844893 37 H 4.580506 4.618203 4.323658 5.546468 5.574681 38 H 4.000048 2.889828 4.899358 5.051131 4.203156 39 H 3.348824 1.083062 6.578925 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.838000 2.163553 8.897065 3.398392 1.083083 42 H 3.387764 4.640396 7.064560 4.038740 5.153882 43 H 7.562239 8.310134 2.211255 8.906100 9.565534 44 H 5.550396 4.731364 8.028788 6.047022 5.284441 45 H 9.255545 9.529863 2.741096 10.621653 10.869811 46 H 7.277470 6.543035 2.667870 8.542944 7.913550 47 H 11.242538 11.148995 4.656681 12.608935 12.527313 48 H 9.698956 8.749925 4.629152 10.934659 10.085198 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793853 8.835351 0.000000 24 C 7.815553 2.539695 9.776173 0.000000 25 C 2.088440 7.703353 5.338628 7.996117 0.000000 26 C 8.937159 3.036215 11.083958 1.399896 9.193793 27 C 7.882899 3.763270 9.709790 1.399801 7.701656 28 C 9.963307 4.416398 12.180088 2.421224 10.007272 29 C 9.026244 4.946947 10.938704 2.420743 8.650944 30 C 10.005109 5.212046 12.116560 2.794831 9.762590 31 C 11.234791 6.624042 13.387478 4.230629 10.839776 32 H 4.831025 4.224209 4.836037 5.693069 5.969552 33 H 3.243690 3.828592 6.113501 4.583731 3.882213 34 H 2.647356 4.487350 5.156666 5.919533 4.135012 35 H 6.336107 4.873691 5.751233 4.903348 6.507543 36 H 6.022382 5.793517 4.350074 6.404954 6.493077 37 H 6.910321 4.663012 5.961807 5.391753 7.550945 38 H 3.710506 5.645983 5.099921 5.567279 3.194697 39 H 4.616723 7.252115 3.371122 7.379524 4.215835 40 H 4.696478 8.505554 2.160668 9.964107 6.001017 41 H 5.604524 9.412637 2.142998 9.806277 5.337830 42 H 1.080399 6.909029 4.871767 8.183151 3.147900 43 H 7.603215 1.079780 9.804565 2.944166 8.505563 44 H 3.132249 8.544227 5.901790 8.590528 1.080246 45 H 9.154340 2.749591 11.339724 2.161278 9.635738 46 H 7.196548 4.020897 8.792427 2.144873 6.898394 47 H 10.862889 5.081892 13.177285 3.404603 10.968195 48 H 9.294958 5.885240 11.078794 3.404178 8.681395 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724578 4.787509 6.794084 6.022809 6.923428 34 H 6.984863 6.322509 8.189355 7.630380 8.475211 35 H 6.201045 4.735799 7.148484 5.915641 7.027943 36 H 7.666688 6.401571 8.731047 7.638400 8.720935 37 H 6.497529 5.640455 7.608540 6.886920 7.780716 38 H 6.924822 5.149686 7.760982 6.221484 7.457399 39 H 8.772267 6.956571 9.650642 8.027878 9.321801 40 H 11.142456 10.192732 12.370533 11.518849 12.544990 41 H 11.187968 9.439848 12.114726 10.513977 11.810238 42 H 9.237001 8.417074 10.346195 9.618890 10.521115 43 H 2.934379 4.300238 4.263925 5.301910 5.288480 44 H 9.791113 8.146083 10.496883 8.975651 10.125514 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236422 3.322791 0.000000 34 H 9.838779 2.599343 1.779409 0.000000 35 H 8.276766 3.058763 4.259742 4.719460 0.000000 36 H 10.007157 2.497069 4.737584 4.538231 1.776550 37 H 9.099176 2.478858 4.892908 4.857134 1.774753 38 H 8.622252 4.034567 2.556321 3.475374 3.465774 39 H 10.471517 4.284518 4.507679 4.623012 3.500540 40 H 13.903442 4.514609 6.141100 4.682131 6.489089 41 H 12.955047 5.776761 6.575486 6.169366 5.545273 42 H 11.799576 4.751282 3.639660 2.544306 6.733427 43 H 6.629439 5.160919 4.660307 5.261539 5.932034 44 H 11.106896 6.907168 4.771390 5.186528 7.116395 45 H 4.584848 6.835913 5.985286 7.040370 6.638581 46 H 4.601286 5.572676 4.241979 5.787971 3.924615 47 H 2.673354 8.952495 7.710967 9.048796 8.151707 48 H 2.675251 8.048000 6.473126 8.134749 6.157059 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807090 0.000000 39 H 3.112133 4.660647 2.414700 0.000000 40 H 5.009873 6.209460 6.026409 4.947787 0.000000 41 H 4.499217 6.267743 4.753827 2.497872 4.296041 42 H 6.248795 7.041063 4.525603 5.267608 4.288035 43 H 6.833542 5.631234 6.633595 8.310230 9.343380 44 H 7.179940 8.307807 3.719955 4.594433 6.798948 45 H 7.953363 6.666511 7.480554 9.285822 11.195896 46 H 5.599761 5.074399 4.191348 5.927629 9.422295 47 H 9.703181 8.499229 8.807782 10.712399 13.282505 48 H 7.902949 7.329379 6.275539 7.992176 11.846283 41 42 43 44 45 41 H 0.000000 42 H 6.055955 0.000000 43 H 10.455580 7.578057 0.000000 44 H 5.572035 4.163240 9.349218 0.000000 45 H 11.632924 9.331847 2.300119 10.314479 0.000000 46 H 8.414599 7.799132 4.763046 7.313974 4.292612 47 H 13.168784 11.199528 4.723379 11.467365 2.457635 48 H 10.448726 9.981473 6.318034 8.882926 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629144 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7515442749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7093700800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000001 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000078 -0.000001606 -0.000001080 2 9 0.000000079 -0.000001218 -0.000000464 3 9 -0.000000131 0.000000925 -0.000000290 4 8 -0.000000084 0.000000917 0.000000273 5 7 0.000000154 -0.000000422 0.000001318 6 7 -0.000000017 -0.000000295 -0.000000685 7 7 -0.000000095 0.000000236 0.000002211 8 7 -0.000000140 -0.000000224 0.000002518 9 7 -0.000000221 0.000001181 0.000000493 10 6 -0.000000102 0.000000062 0.000000107 11 6 0.000000044 -0.000000132 -0.000001035 12 6 -0.000000006 -0.000000649 0.000000610 13 6 -0.000000061 0.000000188 -0.000000078 14 6 -0.000000043 0.000000615 -0.000001618 15 6 0.000000148 -0.000000595 -0.000000916 16 6 0.000000097 -0.000000384 -0.000000334 17 6 -0.000000000 0.000001207 0.000000136 18 6 -0.000000037 -0.000000573 -0.000000703 19 6 -0.000000020 -0.000000166 -0.000000409 20 6 -0.000000163 0.000001388 -0.000000058 21 6 0.000000225 -0.000001164 0.000001814 22 6 0.000000158 -0.000001787 -0.000000954 23 6 0.000000053 0.000000705 -0.000000159 24 6 0.000000042 -0.000000363 -0.000000495 25 6 0.000000098 0.000000138 0.000002529 26 6 0.000000013 -0.000000788 -0.000000649 27 6 -0.000000080 0.000000415 -0.000000088 28 6 -0.000000037 -0.000000453 -0.000000329 29 6 -0.000000142 0.000000889 0.000000077 30 6 -0.000000104 0.000000408 0.000000102 31 6 0.000000343 0.000000828 -0.000000014 32 1 0.000000062 -0.000000750 -0.000001170 33 1 0.000000016 -0.000000809 0.000000742 34 1 0.000000103 -0.000001270 0.000000427 35 1 -0.000000069 0.000001096 -0.000001387 36 1 -0.000000047 0.000000846 -0.000001662 37 1 0.000000013 0.000000355 -0.000002286 38 1 0.000000018 0.000000868 0.000000972 39 1 -0.000000142 0.000001651 0.000000146 40 1 0.000000058 -0.000000699 -0.000000512 41 1 -0.000000127 0.000002077 0.000000072 42 1 0.000000014 -0.000001503 0.000001675 43 1 0.000000133 -0.000002167 -0.000000935 44 1 -0.000000103 0.000000809 0.000003114 45 1 0.000000089 -0.000001460 -0.000000889 46 1 -0.000000055 0.000000861 -0.000000020 47 1 0.000000075 -0.000000766 -0.000000483 48 1 -0.000000087 0.000001580 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000080 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= -1.14D-11 DEPred=-4.22D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.22721668D-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= 3.14411411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 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2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14082 -0.00000 0.00000 -0.00001 -0.00001 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00001 0.00001 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82996 0.00000 0.00000 0.00002 0.00002 -2.82993 D6 -0.74461 0.00000 0.00000 0.00002 0.00002 -0.74459 D7 1.37091 -0.00000 0.00000 0.00002 0.00002 1.37093 D8 3.03571 -0.00000 0.00000 -0.00001 -0.00001 3.03571 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00002 -0.00002 -1.03269 D11 1.05083 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0.00000 0.00000 0.00000 3.13906 D30 -0.90487 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D31 1.26214 -0.00000 0.00000 -0.00000 -0.00000 1.26214 D32 -2.97465 -0.00000 0.00000 -0.00000 -0.00000 -2.97465 D33 -2.97529 0.00000 0.00000 -0.00000 -0.00000 -2.97530 D34 -0.80828 0.00000 0.00000 -0.00000 -0.00000 -0.80829 D35 1.23811 -0.00000 0.00000 -0.00000 -0.00000 1.23811 D36 1.19093 0.00000 0.00000 0.00000 0.00000 1.19093 D37 -2.92524 0.00000 0.00000 -0.00000 -0.00000 -2.92524 D38 -0.87885 0.00000 0.00000 -0.00000 -0.00000 -0.87885 D39 1.23647 -0.00000 0.00000 -0.00001 -0.00001 1.23646 D40 -0.84736 0.00000 0.00000 -0.00001 -0.00001 -0.84737 D41 -2.95359 -0.00000 0.00000 -0.00001 -0.00001 -2.95360 D42 -2.99251 -0.00000 0.00000 -0.00001 -0.00001 -2.99252 D43 1.20685 -0.00000 0.00000 -0.00001 -0.00001 1.20684 D44 -0.89938 -0.00000 0.00000 -0.00001 -0.00001 -0.89940 D45 -0.88365 0.00000 0.00000 -0.00001 -0.00001 -0.88367 D46 -2.96748 0.00000 0.00000 -0.00001 -0.00001 -2.96749 D47 1.20947 0.00000 0.00000 -0.00001 -0.00001 1.20946 D48 -3.05924 0.00000 0.00000 -0.00001 -0.00001 -3.05925 D49 0.07891 -0.00000 0.00000 -0.00002 -0.00002 0.07889 D50 1.16215 -0.00000 0.00000 -0.00001 -0.00001 1.16214 D51 -1.98288 -0.00000 0.00000 -0.00002 -0.00002 -1.98290 D52 -0.95619 -0.00000 0.00000 -0.00001 -0.00001 -0.95620 D53 2.18196 -0.00000 0.00000 -0.00002 -0.00002 2.18194 D54 1.11775 -0.00000 0.00000 -0.00001 -0.00001 1.11774 D55 -0.98362 -0.00000 0.00000 -0.00001 -0.00001 -0.98363 D56 -3.07345 -0.00000 0.00000 -0.00001 -0.00001 -3.07345 D57 -1.06822 0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92871 D64 -1.21801 0.00000 0.00000 0.00001 0.00001 -1.21800 D65 -2.17721 -0.00000 0.00000 -0.00000 -0.00000 -2.17721 D66 0.95926 0.00000 0.00000 0.00000 0.00000 0.95926 D67 -0.10618 -0.00000 0.00000 -0.00000 -0.00000 -0.10618 D68 3.03029 0.00000 0.00000 0.00000 0.00000 3.03030 D69 -0.00150 -0.00000 0.00000 -0.00001 -0.00001 -0.00151 D70 3.13350 -0.00000 0.00000 -0.00001 -0.00001 3.13350 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D74 0.01398 0.00000 0.00000 0.00001 0.00001 0.01398 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D78 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 -0.00001 -0.00001 0.00407 D86 -3.12285 0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13062 -0.00000 0.00000 -0.00001 -0.00001 3.13061 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93288 -0.00000 0.00000 -0.00002 -0.00002 -2.93290 D90 0.21054 -0.00000 0.00000 -0.00001 -0.00001 0.21052 D91 0.22429 -0.00000 0.00000 -0.00002 -0.00002 0.22427 D92 -2.91548 -0.00000 0.00000 -0.00001 -0.00001 -2.91549 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D94 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00001 0.00001 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13161 -0.00000 0.00000 -0.00001 -0.00001 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000030 0.000004 NO Predicted change in Energy=-2.796199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717598 2.594875 2 9 0 -3.548889 -0.960082 1.777144 3 9 0 -6.994216 -0.946751 -1.385138 4 8 0 -0.814724 0.224316 -1.276490 5 7 0 -2.100890 2.015144 0.698652 6 7 0 1.550640 -1.061476 0.252436 7 7 0 -1.835274 2.723429 -0.423110 8 7 0 -3.641099 3.568936 0.632016 9 7 0 8.615187 1.016051 -1.665455 10 6 0 -1.510278 -0.227876 -0.142797 11 6 0 -0.881168 -1.590442 0.278651 12 6 0 -1.349935 0.812067 0.993775 13 6 0 -2.997592 -0.431984 -0.467428 14 6 0 -0.814179 -2.562933 -0.903274 15 6 0 0.483996 -1.421578 0.894149 16 6 0 -3.942759 -0.784161 0.493863 17 6 0 -3.470348 -0.264270 -1.768842 18 6 0 2.651109 -0.991330 1.079928 19 6 0 -5.287149 -0.962666 0.219544 20 6 0 -4.810677 -0.433980 -2.097299 21 6 0 -3.184575 2.525706 1.303026 22 6 0 2.406359 -1.310046 2.386949 23 6 0 -5.698076 -0.780100 -1.091670 24 6 0 3.944750 -0.575514 0.504432 25 6 0 -2.785524 3.642720 -0.415874 26 6 0 5.143233 -0.716527 1.213981 27 6 0 3.977265 -0.024079 -0.781766 28 6 0 6.345930 -0.307016 0.661181 29 6 0 5.175245 0.386843 -1.344824 30 6 0 6.365627 0.248603 -0.623074 31 6 0 7.609851 0.672983 -1.200420 32 1 0 -1.538171 -2.008884 1.046707 33 1 0 -0.293307 1.071669 1.084160 34 1 0 -1.708896 0.423943 1.946050 35 1 0 -0.148200 -2.172069 -1.673106 36 1 0 -1.807157 -2.710119 -1.334734 37 1 0 -0.434981 -3.531420 -0.568719 38 1 0 -0.996029 1.174837 -1.371503 39 1 0 -2.754123 -0.000337 -2.537207 40 1 0 -5.985249 -1.232249 1.001552 41 1 0 -5.166312 -0.301437 -3.111707 42 1 0 -3.592595 2.113087 2.214360 43 1 0 3.089867 -1.315490 3.222838 44 1 0 -2.856003 4.391360 -1.191440 45 1 0 5.145774 -1.161700 2.202976 46 1 0 3.049063 0.078136 -1.331587 47 1 0 7.270705 -0.420643 1.215319 48 1 0 5.193821 0.815744 -2.340327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.742519 4.676589 0.000000 4 O 4.605618 4.266514 6.290416 0.000000 5 N 5.066108 3.480204 6.087664 2.960148 0.000000 6 N 2.560480 5.323553 8.701114 3.096098 4.795662 7 N 5.960086 4.620156 6.403937 2.831139 1.352985 8 N 7.148121 4.672453 5.975261 4.776743 2.188824 9 N 9.352006 12.795363 15.734822 9.471079 11.019142 10 C 3.850973 2.894518 5.668666 1.404825 2.467388 11 C 2.836695 3.124031 6.368036 2.390863 3.829409 12 C 3.657728 2.930798 6.372643 2.405412 1.448594 13 C 5.008651 2.370848 4.132818 2.418724 2.855215 14 C 3.924685 4.151195 6.406021 2.812125 5.018026 15 C 1.746907 4.154133 7.832258 3.017833 4.304755 16 C 5.227056 1.353844 3.587265 3.733066 3.357162 17 C 6.243287 3.614462 3.609800 2.744716 3.627626 18 C 2.535912 6.239156 9.955443 4.363771 5.636112 19 C 6.532842 2.334024 2.342934 4.863089 4.387385 20 C 7.389355 4.108552 2.353286 4.132157 4.599837 21 C 5.930227 3.536697 5.813566 4.191241 1.341758 22 C 1.716892 5.996609 10.135652 5.113749 5.850003 23 C 7.487804 3.589079 1.339357 4.989002 4.894731 24 C 3.983821 7.610671 11.107172 5.144317 6.580197 25 C 7.092850 5.155370 6.302048 4.038589 2.088036 26 C 4.711251 8.713752 12.414754 6.525710 7.759183 27 C 4.967388 8.004193 11.026730 4.823858 6.579820 28 C 6.084899 9.978944 13.511336 7.437194 8.760286 29 C 6.286411 9.363301 12.242381 5.992563 7.731061 30 C 6.763061 10.272273 13.434844 7.210061 8.749259 31 C 8.194840 11.664059 14.694776 8.436856 9.985307 32 H 2.779299 2.382543 6.067160 3.302697 4.078063 33 H 3.339761 3.899622 7.421162 2.561748 2.075119 34 H 3.325805 2.308599 6.396110 3.350248 2.059510 35 H 4.385403 4.993779 6.960767 2.518773 5.193360 36 H 4.793112 3.972411 5.478831 3.098261 5.152577 37 H 3.834858 4.670255 7.097226 3.840663 5.928394 38 H 5.210794 4.581370 6.362356 0.972311 2.492464 39 H 6.448024 4.490700 4.494592 2.324037 3.867773 40 H 6.939649 2.571277 2.606878 5.834843 5.072037 41 H 8.342165 5.191410 2.595902 4.751922 5.411303 42 H 5.804356 3.104422 5.821514 4.844591 2.128884 43 H 2.454333 6.803634 11.093158 6.153112 6.663978 44 H 8.041766 6.158775 6.757053 4.640939 3.128745 45 H 4.446549 8.707419 12.660969 7.039549 8.054158 46 H 4.890841 7.367162 10.095579 3.866943 5.864801 47 H 6.788566 10.847592 14.509554 8.485237 9.696742 48 H 7.106884 9.825584 12.351803 6.130591 7.992919 6 7 8 9 10 6 N 0.000000 7 N 5.123113 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609352 10.661646 12.728399 0.000000 10 C 3.196923 2.982349 4.422275 10.314595 0.000000 11 C 2.488812 4.473508 5.861848 10.037635 1.558840 12 C 3.531725 2.428255 3.602864 10.315850 1.548867 13 C 4.647675 3.362972 4.198838 11.763872 1.535951 14 C 3.030249 5.405444 6.924479 10.114493 2.552522 15 C 1.295839 4.929023 6.479996 8.866221 2.545056 16 C 5.505691 4.193510 4.365723 12.868777 2.575219 17 C 5.470962 3.662077 4.526228 12.153603 2.547002 18 C 1.378657 6.015497 7.783864 6.865634 4.403983 19 C 6.838582 5.090750 4.838908 14.168397 3.864707 20 C 6.810387 4.650287 4.984016 13.510843 3.841248 21 C 6.032734 2.199830 1.321740 12.260723 3.532123 22 C 2.313047 6.492828 7.965928 7.770601 4.786518 23 C 7.377647 5.257654 5.110417 14.436927 4.329314 24 C 2.455895 6.719527 8.645105 5.390219 5.504279 25 C 6.432606 1.322165 1.354816 11.765927 4.084402 26 C 3.735008 7.950657 9.791239 4.831919 6.807999 27 C 2.834479 6.439181 8.540960 4.834573 5.528376 28 C 4.871457 8.791553 10.712824 3.509026 7.897636 29 C 4.217420 7.446918 9.579224 3.511681 6.820482 30 C 5.066253 8.568520 10.617647 2.595391 7.904908 31 C 6.467857 9.696336 11.761302 1.159592 9.225338 32 H 3.327041 4.964214 5.975479 10.936029 2.141889 33 H 2.939764 2.716218 4.201010 9.323343 2.162235 34 H 3.962244 3.304016 3.918044 10.953549 2.197180 35 H 2.797711 5.326783 7.104440 9.325294 2.824356 36 H 4.063488 5.509564 6.830664 11.073344 2.769545 37 H 3.273776 6.411331 7.882640 10.187632 3.500153 38 H 3.758164 2.000481 4.091723 9.617021 1.934367 39 H 5.238236 3.568276 4.854937 11.447891 2.707790 40 H 7.574956 5.907566 5.355649 15.011346 4.726908 41 H 7.550667 5.241582 5.596564 13.919667 4.710247 42 H 6.354515 3.227528 2.150735 12.856375 3.920758 43 H 3.355149 7.339130 8.710676 7.736966 5.802736 44 H 7.157982 2.101002 2.148894 11.966854 4.924223 45 H 4.091410 8.409851 10.102275 5.634197 7.118828 46 H 2.460308 5.628469 7.797415 5.654457 4.721700 47 H 5.835833 9.771822 11.632904 3.488635 8.887480 48 H 4.849654 7.531478 9.719604 3.493039 7.131846 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525452 2.529337 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173286 3.085546 1.393359 3.860575 4.490289 17 C 3.557360 3.645093 1.394742 3.617775 4.905887 18 C 3.671235 4.389535 5.883451 4.290833 2.217207 19 C 4.450872 4.387569 2.448597 4.881500 5.828534 20 C 4.735354 4.804592 2.437983 4.682962 6.160980 21 C 4.826770 2.529447 3.452159 6.031649 5.404317 22 C 3.915530 4.533657 6.174232 4.771494 2.436466 23 C 5.073168 5.078425 2.793471 5.202541 6.524798 24 C 4.936653 5.495319 7.011506 5.345921 3.583925 25 C 5.612033 3.472841 4.080544 6.529463 6.168714 26 C 6.158895 6.674304 8.317520 6.586558 4.723122 27 C 5.213669 5.677213 6.993841 5.423880 4.118813 28 C 7.350134 7.783914 9.412267 7.668367 5.971499 29 C 6.574608 6.944627 8.260482 6.690990 5.503745 30 C 7.530686 7.903265 9.389211 7.715754 6.299607 31 C 8.911125 9.225595 10.689998 9.029049 7.717008 32 H 1.093918 2.827720 2.628522 2.152571 2.111247 33 H 2.842756 1.091800 3.461438 4.175109 2.618508 34 H 2.742827 1.089183 2.866744 4.223813 3.053067 35 H 2.164460 4.178694 3.549731 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446395 37 H 2.164374 4.705784 4.022902 1.092559 2.726891 38 H 3.222261 2.418965 2.721301 3.771370 3.750337 39 H 3.737038 3.885818 2.128282 3.605554 4.927429 40 H 5.167449 5.066105 3.424094 5.669132 6.472906 41 H 5.614136 5.714858 3.422368 5.378904 7.016238 42 H 4.981459 2.865659 3.744783 6.269322 5.554764 43 H 4.951057 5.404356 7.173270 5.815711 3.496371 44 H 6.468624 4.455866 4.879435 7.253570 7.021077 45 H 6.341205 6.895808 8.601043 6.865368 4.848993 46 H 4.563303 5.029627 6.129357 4.699290 3.712494 47 H 8.288475 8.711148 10.405272 8.628047 6.867637 48 H 7.039479 7.344181 8.494929 7.041068 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623103 6.790902 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755000 1.390384 8.129186 2.423695 0.000000 21 C 3.490675 4.159568 6.817223 4.214675 4.792303 22 C 6.646174 7.273234 1.367401 8.000524 8.541755 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890275 7.761980 1.475671 9.244404 9.134908 25 C 4.665200 4.190951 7.298549 5.279343 4.852620 26 C 9.114736 9.126640 2.510811 10.480571 10.494034 27 C 8.058023 7.516578 2.481969 9.365518 8.895311 28 C 10.301106 10.112673 3.780918 11.659908 11.493269 29 C 9.374968 8.680439 3.761655 10.664432 10.047816 30 C 10.420027 9.915757 4.270280 11.745823 11.293761 31 C 11.766761 11.134287 5.706053 13.077624 12.501971 32 H 2.754565 3.834619 4.311217 3.979146 4.803581 33 H 4.136552 4.474142 3.595215 5.461185 5.726718 34 H 2.925493 4.168545 4.665063 4.208016 5.167760 35 H 4.584836 3.832171 4.099936 5.608349 4.993955 36 H 3.407914 2.989454 5.353594 4.192818 3.844925 37 H 4.580504 4.618227 4.323661 5.546476 5.574711 38 H 4.000060 2.889837 4.899328 5.051144 4.203167 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.837999 2.163553 8.897069 3.398392 1.083083 42 H 3.387739 4.640330 7.064572 4.038695 5.153803 43 H 7.562238 8.310136 2.211255 8.906102 9.565538 44 H 5.550433 4.731353 8.028745 6.047061 5.284434 45 H 9.255541 9.529862 2.741097 10.621652 10.869814 46 H 7.277458 6.543023 2.667870 8.542933 7.913538 47 H 11.242528 11.148986 4.656681 12.608928 12.527307 48 H 9.698939 8.749906 4.629152 10.934643 10.085180 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 4.793809 8.835355 0.000000 24 C 7.815535 2.539696 9.776169 0.000000 25 C 2.088440 7.703334 5.338632 7.996064 0.000000 26 C 8.937136 3.036215 11.083955 1.399895 9.193729 27 C 7.882875 3.763271 9.709780 1.399801 7.701597 28 C 9.963273 4.416397 12.180081 2.421225 10.007193 29 C 9.026209 4.946948 10.938691 2.420743 8.650868 30 C 10.005070 5.212046 12.116548 2.794832 9.762505 31 C 11.234744 6.624043 13.387464 4.230630 10.839680 32 H 4.831031 4.224209 4.836050 5.693069 5.969561 33 H 3.243695 3.828580 6.113494 4.583712 3.882209 34 H 2.647360 4.487364 5.156648 5.919535 4.135013 35 H 6.336090 4.873694 5.751241 4.903356 6.507525 36 H 6.022369 5.793517 4.350092 6.404959 6.493078 37 H 6.910316 4.663012 5.961829 5.391760 7.550940 38 H 3.710484 5.645959 5.099934 5.567240 3.194678 39 H 4.616663 7.252119 3.371122 7.379519 4.215792 40 H 4.696476 8.505555 2.160668 9.964101 6.001055 41 H 5.604453 9.412644 2.142998 9.806275 5.337794 42 H 1.080399 6.909057 4.871695 8.183153 3.147900 43 H 7.603229 1.079780 9.804569 2.944167 8.505545 44 H 3.132249 8.544200 5.901808 8.590463 1.080246 45 H 9.154321 2.749590 11.339726 2.161278 9.635679 46 H 7.196529 4.020898 8.792415 2.144873 6.898347 47 H 10.862852 5.081891 13.177279 3.404603 10.968110 48 H 9.294919 5.885241 11.078776 3.404178 8.681316 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807300 6.140260 8.074902 7.518569 8.387755 33 H 5.724550 4.787497 6.794053 6.022791 6.923401 34 H 6.984861 6.322510 8.189348 7.630375 8.475203 35 H 6.201060 4.735800 7.148500 5.915646 7.027956 36 H 7.666699 6.401571 8.731060 7.638404 8.720945 37 H 6.497547 5.640455 7.608560 6.886926 7.780732 38 H 6.924777 5.149645 7.760932 6.221437 7.457348 39 H 8.772263 6.956560 9.650633 8.027863 9.321788 40 H 11.142451 10.192722 12.370525 11.518835 12.544978 41 H 11.187967 9.439839 12.114720 10.513963 11.810227 42 H 9.237000 8.417067 10.346185 9.618873 10.521098 43 H 2.934378 4.300241 4.263924 5.301912 5.288481 44 H 9.791034 8.146010 10.496786 8.975557 10.125410 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236392 3.322785 0.000000 34 H 9.838767 2.599349 1.779409 0.000000 35 H 8.276781 3.058763 4.259743 4.719464 0.000000 36 H 10.007170 2.497067 4.737585 4.538231 1.776550 37 H 9.099195 2.478860 4.892904 4.857141 1.774753 38 H 8.622198 4.034568 2.556314 3.475367 3.465769 39 H 10.471501 4.284535 4.507673 4.622998 3.500561 40 H 13.903428 4.514610 6.141097 4.682119 6.489083 41 H 12.955032 5.776781 6.575477 6.169344 5.545295 42 H 11.799551 4.751286 3.639671 2.544311 6.733410 43 H 6.629441 5.160918 4.660294 5.261554 5.932038 44 H 11.106777 6.907178 4.771385 5.186529 7.116376 45 H 4.584849 6.835920 5.985256 7.040368 6.638600 46 H 4.601286 5.572670 4.241978 5.787975 3.924608 47 H 2.673355 8.952499 7.710932 9.048786 8.151726 48 H 2.675252 8.047996 6.473112 8.134742 6.157060 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968899 4.807087 0.000000 39 H 3.112170 4.660677 2.414704 0.000000 40 H 5.009869 6.209462 6.026422 4.947787 0.000000 41 H 4.499256 6.267781 4.753836 2.497872 4.296042 42 H 6.248774 7.041059 4.525581 5.267541 4.288003 43 H 6.833542 5.631235 6.633570 8.310233 9.343381 44 H 7.179945 8.307802 3.719939 4.594396 6.798998 45 H 7.953379 6.666535 7.480511 9.285821 11.195895 46 H 5.599754 5.074388 4.191314 5.927618 9.422284 47 H 9.703198 8.499254 8.807730 10.712390 13.282497 48 H 7.902949 7.329381 6.275493 7.992157 11.846266 41 42 43 44 45 41 H 0.000000 42 H 6.055865 0.000000 43 H 10.455585 7.578091 0.000000 44 H 5.572010 4.163240 9.349190 0.000000 45 H 11.632929 9.331851 2.300113 10.314406 0.000000 46 H 8.414588 7.799127 4.763050 7.313914 4.292613 47 H 13.168780 11.199516 4.723377 11.467261 2.457634 48 H 10.448707 9.981451 6.318036 8.882828 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832951 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530717289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108974985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1433 724. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000159 -0.000002059 -0.000001288 2 9 0.000000029 -0.000001189 -0.000000379 3 9 0.000000114 0.000000858 -0.000000223 4 8 -0.000000068 0.000000681 0.000000206 5 7 -0.000000086 -0.000000208 0.000001646 6 7 0.000000194 -0.000000047 -0.000000704 7 7 0.000000004 0.000000319 0.000001709 8 7 0.000000192 -0.000000675 0.000002818 9 7 0.000000055 0.000001005 0.000000315 10 6 0.000000143 -0.000000140 -0.000000200 11 6 -0.000000046 -0.000000222 -0.000001042 12 6 0.000000001 -0.000000643 0.000000876 13 6 0.000000088 0.000000335 -0.000000336 14 6 -0.000000056 0.000000531 -0.000001661 15 6 -0.000000177 -0.000000502 -0.000000587 16 6 -0.000000171 -0.000000440 -0.000000161 17 6 -0.000000071 0.000001167 0.000000081 18 6 0.000000081 -0.000001059 -0.000000815 19 6 0.000000173 -0.000000143 -0.000000218 20 6 -0.000000070 0.000001324 0.000000023 21 6 -0.000000113 -0.000000806 0.000002035 22 6 0.000000049 -0.000001178 -0.000000818 23 6 -0.000000247 0.000000754 -0.000000469 24 6 0.000000111 -0.000000355 -0.000000396 25 6 -0.000000091 0.000000266 0.000002525 26 6 0.000000058 -0.000000744 -0.000000607 27 6 0.000000005 0.000000579 -0.000000182 28 6 0.000000021 -0.000000458 -0.000000328 29 6 -0.000000050 0.000000896 0.000000137 30 6 -0.000000028 0.000000386 -0.000000174 31 6 -0.000000290 0.000000924 0.000000385 32 1 0.000000126 -0.000000690 -0.000001283 33 1 0.000000045 -0.000000696 0.000000770 34 1 0.000000062 -0.000001293 0.000000464 35 1 -0.000000077 0.000001125 -0.000001351 36 1 -0.000000063 0.000000885 -0.000001675 37 1 -0.000000036 0.000000377 -0.000002257 38 1 -0.000000078 0.000000983 0.000000822 39 1 -0.000000096 0.000001623 0.000000159 40 1 0.000000004 -0.000000704 -0.000000530 41 1 -0.000000115 0.000002010 0.000000075 42 1 0.000000179 -0.000001437 0.000001584 43 1 0.000000144 -0.000002155 -0.000000941 44 1 -0.000000043 0.000000741 0.000003067 45 1 0.000000092 -0.000001505 -0.000000952 46 1 -0.000000041 0.000000893 0.000000008 47 1 0.000000069 -0.000000853 -0.000000539 48 1 -0.000000086 0.000001538 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003067 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000103 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= 2.50D-11 DEPred=-2.80D-11 R=-8.94D-01 Trust test=-8.94D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.76643647D-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= 3.14411416D-03 Quartic linear search produced a step of -0.73687. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87519 0.00000 0.00000 -0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 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1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 -0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 -0.00000 0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 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-0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.645812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717590 2.594871 2 9 0 -3.548889 -0.960047 1.777146 3 9 0 -6.994213 -0.946771 -1.385138 4 8 0 -0.814726 0.224325 -1.276499 5 7 0 -2.100899 2.015148 0.698653 6 7 0 1.550643 -1.061468 0.252434 7 7 0 -1.835317 2.723426 -0.423121 8 7 0 -3.641113 3.568936 0.632050 9 7 0 8.615203 1.016022 -1.665447 10 6 0 -1.510277 -0.227868 -0.142805 11 6 0 -0.881166 -1.590433 0.278644 12 6 0 -1.349931 0.812077 0.993766 13 6 0 -2.997591 -0.431979 -0.467432 14 6 0 -0.814174 -2.562924 -0.903281 15 6 0 0.483997 -1.421568 0.894145 16 6 0 -3.942759 -0.784144 0.493863 17 6 0 -3.470346 -0.264288 -1.768850 18 6 0 2.651110 -0.991324 1.079927 19 6 0 -5.287147 -0.962656 0.219546 20 6 0 -4.810674 -0.434007 -2.097306 21 6 0 -3.184568 2.525712 1.303055 22 6 0 2.406357 -1.310036 2.386948 23 6 0 -5.698074 -0.780112 -1.091672 24 6 0 3.944754 -0.575512 0.504434 25 6 0 -2.785568 3.642714 -0.415866 26 6 0 5.143237 -0.716546 1.213979 27 6 0 3.977271 -0.024065 -0.781759 28 6 0 6.345937 -0.307041 0.661181 29 6 0 5.175255 0.386851 -1.344814 30 6 0 6.365637 0.248592 -0.623068 31 6 0 7.609864 0.672963 -1.200412 32 1 0 -1.538170 -2.008875 1.046699 33 1 0 -0.293303 1.071687 1.084139 34 1 0 -1.708878 0.423951 1.946045 35 1 0 -0.148191 -2.172062 -1.673109 36 1 0 -1.807151 -2.710107 -1.334746 37 1 0 -0.434981 -3.531412 -0.568724 38 1 0 -0.996050 1.174841 -1.371523 39 1 0 -2.754121 -0.000367 -2.537219 40 1 0 -5.985248 -1.232228 1.001557 41 1 0 -5.166309 -0.301481 -3.111717 42 1 0 -3.592560 2.113099 2.214403 43 1 0 3.089863 -1.315477 3.222839 44 1 0 -2.856071 4.391348 -1.191435 45 1 0 5.145775 -1.161731 2.202968 46 1 0 3.049069 0.078165 -1.331577 47 1 0 7.270712 -0.420684 1.215315 48 1 0 5.193833 0.815762 -2.340314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742510 4.676589 0.000000 4 O 4.605622 4.266513 6.290416 0.000000 5 N 5.066107 3.480173 6.087666 2.960155 0.000000 6 N 2.560480 5.323557 8.701113 3.096105 4.795669 7 N 5.960099 4.620116 6.403908 2.831142 1.352985 8 N 7.148112 4.672412 5.975277 4.776761 2.188824 9 N 9.352005 12.795367 15.734834 9.471094 11.019168 10 C 3.850974 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124042 6.368030 2.390863 3.829409 12 C 3.657727 2.930788 6.372649 2.405412 1.448594 13 C 5.008648 2.370848 4.132818 2.418724 2.855214 14 C 3.924685 4.151213 6.406014 2.812125 5.018028 15 C 1.746906 4.154138 7.832253 3.017837 4.304756 16 C 5.227053 1.353844 3.587265 3.733066 3.357146 17 C 6.243280 3.614462 3.609800 2.744717 3.627642 18 C 2.535912 6.239157 9.955441 4.363779 5.636119 19 C 6.532837 2.334024 2.342933 4.863089 4.387373 20 C 7.389347 4.108552 2.353286 4.132158 4.599851 21 C 5.930212 3.536666 5.813598 4.191258 1.341758 22 C 1.716892 5.996607 10.135646 5.113754 5.850004 23 C 7.487797 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610673 11.107174 5.144328 6.580210 25 C 7.092855 5.155324 6.302028 4.038601 2.088036 26 C 4.711250 8.713754 12.414754 6.525721 7.759203 27 C 4.967388 8.004195 11.026737 4.823868 6.579830 28 C 6.084898 9.978946 13.511339 7.437207 8.760309 29 C 6.286411 9.363304 12.242391 5.992575 7.731076 30 C 6.763060 10.272276 13.434851 7.210074 8.749280 31 C 8.194840 11.664062 14.694786 8.436870 9.985331 32 H 2.779298 2.382558 6.067149 3.302696 4.078058 33 H 3.339774 3.899620 7.421166 2.561741 2.075120 34 H 3.325789 2.308596 6.396126 3.350247 2.059509 35 H 4.385400 4.993796 6.960768 2.518777 5.193367 36 H 4.793112 3.972434 5.478824 3.098256 5.152575 37 H 3.834858 4.670273 7.097213 3.840665 5.928394 38 H 5.210810 4.581359 6.362341 0.972311 2.492476 39 H 6.448018 4.490700 4.494592 2.324039 3.867799 40 H 6.939645 2.571278 2.606877 5.834843 5.072019 41 H 8.342155 5.191410 2.595903 4.751923 5.411324 42 H 5.804328 3.104404 5.821576 4.844609 2.128884 43 H 2.454333 6.803631 11.093151 6.153117 6.663978 44 H 8.041776 6.158725 6.757015 4.640949 3.128744 45 H 4.446547 8.707421 12.660965 7.039560 8.054180 46 H 4.890841 7.367163 10.095588 3.866951 5.864803 47 H 6.788566 10.847596 14.509556 8.485251 9.696768 48 H 7.106884 9.825587 12.351816 6.130602 7.992932 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609352 10.661705 12.728438 0.000000 10 C 3.196926 2.982342 4.422282 10.314604 0.000000 11 C 2.488813 4.473505 5.861850 10.037636 1.558840 12 C 3.531724 2.428256 3.602863 10.315857 1.548867 13 C 4.647676 3.362949 4.198845 11.763882 1.535951 14 C 3.030249 5.405440 6.924488 10.114490 2.552523 15 C 1.295839 4.929035 6.479997 8.866221 2.545057 16 C 5.505693 4.193473 4.365706 12.868785 2.575219 17 C 5.470961 3.662067 4.526266 12.153616 2.547002 18 C 1.378657 6.015526 7.783871 6.865633 4.403985 19 C 6.838583 5.090712 4.838896 14.168405 3.864707 20 C 6.810385 4.650272 4.984055 13.510857 3.841248 21 C 6.032735 2.199831 1.321740 12.260740 3.532133 22 C 2.313047 6.492850 7.965923 7.770600 4.786519 23 C 7.377647 5.257625 5.110432 14.436939 4.329314 24 C 2.455896 6.719566 8.645121 5.390219 5.504284 25 C 6.432626 1.322165 1.354816 11.765991 4.084401 26 C 3.735006 7.950706 9.791262 4.831918 6.808004 27 C 2.834482 6.439216 8.540977 4.834573 5.528380 28 C 4.871456 8.791607 10.712853 3.509026 7.897643 29 C 4.217421 7.446960 9.579249 3.511681 6.820488 30 C 5.066253 8.568572 10.617676 2.595391 7.904915 31 C 6.467857 9.696392 11.761337 1.159592 9.225346 32 H 3.327041 4.964205 5.975472 10.936029 2.141887 33 H 2.939766 2.716226 4.201008 9.323347 2.162235 34 H 3.962230 3.304016 3.918041 10.953542 2.197181 35 H 2.797708 5.326788 7.104458 9.325289 2.824359 36 H 4.063487 5.509549 6.830672 11.073340 2.769543 37 H 3.273778 6.411328 7.882644 10.187629 3.500153 38 H 3.758185 2.000487 4.091742 9.617058 1.934365 39 H 5.238234 3.568284 4.854991 11.447907 2.707790 40 H 7.574959 5.907524 5.355621 15.011353 4.726909 41 H 7.550664 5.241575 5.596618 13.919683 4.710247 42 H 6.354505 3.227528 2.150735 12.856372 3.920772 43 H 3.355149 7.339153 8.710667 7.736964 5.802736 44 H 7.158009 2.101002 2.148895 11.966940 4.924220 45 H 4.091407 8.409901 10.102296 5.634197 7.118833 46 H 2.460312 5.628492 7.797426 5.654457 4.721703 47 H 5.835832 9.771881 11.632936 3.488634 8.887488 48 H 4.849656 7.531518 9.719629 3.493039 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860584 4.490289 17 C 3.557350 3.645102 1.394742 3.617760 4.905881 18 C 3.671235 4.389535 5.883453 4.290832 2.217207 19 C 4.450872 4.387569 2.448597 4.881505 5.828533 20 C 4.735345 4.804602 2.437983 4.682947 6.160974 21 C 4.826772 2.529446 3.452177 6.031659 5.404313 22 C 3.915531 4.533654 6.174231 4.771494 2.436466 23 C 5.073163 5.078431 2.793471 5.202536 6.524794 24 C 4.936654 5.495320 7.011510 5.345920 3.583926 25 C 5.612033 3.472841 4.080531 6.529465 6.168723 26 C 6.158893 6.674310 8.317524 6.586551 4.723121 27 C 5.213672 5.677210 6.993847 5.423885 4.118815 28 C 7.350133 7.783921 9.412274 7.668360 5.971498 29 C 6.574611 6.944626 8.260490 6.690993 5.503746 30 C 7.530687 7.903269 9.389219 7.715752 6.299608 31 C 8.911126 9.225600 10.690007 9.029046 7.717008 32 H 1.093918 2.827720 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175110 2.618514 34 H 2.742823 1.089183 2.866753 4.223811 3.053053 35 H 2.164460 4.178695 3.549736 1.090386 2.748399 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771368 3.750351 39 H 3.737024 3.885830 2.128282 3.605530 4.927422 40 H 5.167452 5.066104 3.424095 5.669141 6.472906 41 H 5.614124 5.714870 3.422368 5.378883 7.016230 42 H 4.981462 2.865658 3.744817 6.269336 5.554752 43 H 4.951057 5.404353 7.173268 5.815711 3.496371 44 H 6.468622 4.455866 4.879415 7.253570 7.021089 45 H 6.341201 6.895816 8.601045 6.865356 4.848990 46 H 4.563308 5.029618 6.129363 4.699302 3.712497 47 H 8.288473 8.711158 10.405278 8.628038 6.867636 48 H 7.039483 7.344178 8.494938 7.041075 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790902 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490673 4.159612 6.817219 4.214682 4.792350 22 C 6.646172 7.273231 1.367401 8.000520 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890278 7.761984 1.475671 9.244406 9.134911 25 C 4.665166 4.190960 7.298574 5.279307 4.852623 26 C 9.114738 9.126644 2.510810 10.480572 10.494036 27 C 8.058027 7.516586 2.481969 9.365523 8.895319 28 C 10.301111 10.112680 3.780917 11.659911 11.493274 29 C 9.374974 8.680450 3.761655 10.664439 10.047828 30 C 10.420033 9.915766 4.270280 11.745829 11.293770 31 C 11.766767 11.134299 5.706053 13.077631 12.501983 32 H 2.754567 3.834606 4.311216 3.979144 4.803567 33 H 4.136552 4.474145 3.595220 5.461186 5.726722 34 H 2.925500 4.168559 4.665047 4.208027 5.167777 35 H 4.584848 3.832165 4.099932 5.608358 4.993950 36 H 3.407926 2.989431 5.353592 4.192825 3.844904 37 H 4.580510 4.618208 4.323662 5.546476 5.574690 38 H 4.000047 2.889827 4.899353 5.051129 4.203155 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387760 4.640389 7.064552 4.038731 5.153871 43 H 7.562235 8.310133 2.211255 8.906097 9.565533 44 H 5.550391 4.731351 8.028779 6.047012 5.284423 45 H 9.255542 9.529863 2.741096 10.621650 10.869812 46 H 7.277463 6.543032 2.667870 8.542939 7.913548 47 H 11.242532 11.148993 4.656681 12.608930 12.527312 48 H 9.698946 8.749919 4.629152 10.934651 10.085194 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793840 8.835350 0.000000 24 C 7.815537 2.539695 9.776172 0.000000 25 C 2.088440 7.703349 5.338613 7.996100 0.000000 26 C 8.937142 3.036215 11.083956 1.399895 9.193775 27 C 7.882877 3.763270 9.709786 1.399801 7.701632 28 C 9.963283 4.416397 12.180086 2.421224 10.007246 29 C 9.026216 4.946946 10.938700 2.420743 8.650913 30 C 10.005080 5.212045 12.116556 2.794831 9.762558 31 C 11.234758 6.624042 13.387474 4.230629 10.839739 32 H 4.831027 4.224209 4.836040 5.693069 5.969552 33 H 3.243690 3.828587 6.113498 4.583716 3.882213 34 H 2.647357 4.487345 5.156663 5.919521 4.135012 35 H 6.336105 4.873692 5.751243 4.903352 6.507537 36 H 6.022381 5.793518 4.350086 6.404957 6.493071 37 H 6.910321 4.663015 5.961818 5.391761 7.550941 38 H 3.710503 5.645980 5.099920 5.567270 3.194691 39 H 4.616716 7.252116 3.371122 7.379524 4.215823 40 H 4.696470 8.505551 2.160668 9.964103 6.001009 41 H 5.604510 9.412638 2.142998 9.806278 5.337810 42 H 1.080399 6.909025 4.871754 8.183137 3.147900 43 H 7.603209 1.079780 9.804563 2.944166 8.505559 44 H 3.132249 8.544223 5.901773 8.590512 1.080246 45 H 9.154326 2.749592 11.339724 2.161278 9.635724 46 H 7.196528 4.020897 8.792423 2.144873 6.898372 47 H 10.862864 5.081892 13.177283 3.404603 10.968169 48 H 9.294927 5.885240 11.078788 3.404178 8.681359 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074900 7.518571 8.387755 33 H 5.724562 4.787489 6.794063 6.022786 6.923404 34 H 6.984851 6.322494 8.189339 7.630362 8.475192 35 H 6.201049 4.735804 7.148490 5.915648 7.027951 36 H 7.666692 6.401574 8.731053 7.638406 8.720942 37 H 6.497539 5.640464 7.608553 6.886933 7.780731 38 H 6.924811 5.149672 7.760969 6.221467 7.457382 39 H 8.772267 6.956569 9.650641 8.027875 9.321799 40 H 11.142452 10.192726 12.370528 11.518841 12.544983 41 H 11.187969 9.439847 12.114726 10.513976 11.810238 42 H 9.236985 8.417054 10.346173 9.618864 10.521089 43 H 2.934379 4.300238 4.263924 5.301909 5.288478 44 H 9.791095 8.146059 10.496857 8.975618 10.125481 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236395 3.322793 0.000000 34 H 9.838758 2.599347 1.779409 0.000000 35 H 8.276776 3.058763 4.259740 4.719461 0.000000 36 H 10.007166 2.497069 4.737584 4.538233 1.776550 37 H 9.099194 2.478858 4.892907 4.857136 1.774753 38 H 8.622234 4.034567 2.556320 3.475373 3.465773 39 H 10.471514 4.284520 4.507678 4.623012 3.500546 40 H 13.903434 4.514612 6.141098 4.682129 6.489096 41 H 12.955046 5.776764 6.575483 6.169363 5.545284 42 H 11.799545 4.751286 3.639661 2.544307 6.733427 43 H 6.629438 5.160919 4.660301 5.261533 5.932035 44 H 11.106857 6.907167 4.771390 5.186528 7.116388 45 H 4.584848 6.835915 5.985274 7.040360 6.638585 46 H 4.601286 5.572674 4.241960 5.787957 3.924619 47 H 2.673355 8.952496 7.710947 9.048780 8.151714 48 H 2.675252 8.047999 6.473101 8.134729 6.157067 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807088 0.000000 39 H 3.112135 4.660651 2.414699 0.000000 40 H 5.009883 6.209468 6.026407 4.947787 0.000000 41 H 4.499227 6.267753 4.753825 2.497872 4.296041 42 H 6.248797 7.041065 4.525600 5.267602 4.288026 43 H 6.833543 5.631238 6.633591 8.310231 9.343376 44 H 7.179932 8.307801 3.719950 4.594419 6.798939 45 H 7.953368 6.666520 7.480546 9.285822 11.195893 46 H 5.599763 5.074406 4.191335 5.927627 9.422289 47 H 9.703188 8.499243 8.807769 10.712398 13.282499 48 H 7.902955 7.329393 6.275520 7.992172 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055942 0.000000 43 H 10.455580 7.578051 0.000000 44 H 5.572012 4.163240 9.349214 0.000000 45 H 11.632926 9.331835 2.300119 10.314466 0.000000 46 H 8.414598 7.799114 4.763046 7.313951 4.292612 47 H 13.168785 11.199505 4.723378 11.467338 2.457635 48 H 10.448724 9.981444 6.318033 8.882888 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526027895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104285646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2389 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000117 -0.000001675 -0.000001051 2 9 0.000000084 -0.000001215 -0.000000423 3 9 -0.000000045 0.000000892 -0.000000290 4 8 -0.000000220 0.000000749 0.000000144 5 7 0.000000210 -0.000000370 0.000001578 6 7 -0.000000063 -0.000000176 -0.000000701 7 7 -0.000000074 0.000000332 0.000002062 8 7 0.000000037 -0.000000344 0.000002573 9 7 -0.000000049 0.000001122 0.000000389 10 6 0.000000051 0.000000073 -0.000000018 11 6 0.000000068 -0.000000251 -0.000000944 12 6 -0.000000035 -0.000000669 0.000000640 13 6 0.000000036 0.000000137 -0.000000060 14 6 -0.000000038 0.000000618 -0.000001589 15 6 0.000000075 -0.000000639 -0.000000985 16 6 0.000000029 -0.000000397 -0.000000320 17 6 -0.000000101 0.000001275 0.000000037 18 6 0.000000034 -0.000000637 -0.000000651 19 6 -0.000000018 -0.000000172 -0.000000394 20 6 -0.000000085 0.000001379 -0.000000043 21 6 -0.000000083 -0.000001035 0.000001734 22 6 0.000000115 -0.000001695 -0.000000926 23 6 -0.000000033 0.000000687 -0.000000167 24 6 0.000000034 -0.000000344 -0.000000451 25 6 -0.000000026 0.000000233 0.000002577 26 6 0.000000078 -0.000000763 -0.000000606 27 6 -0.000000011 0.000000494 -0.000000157 28 6 0.000000044 -0.000000364 -0.000000508 29 6 0.000000048 0.000000889 0.000000136 30 6 0.000000018 0.000000410 -0.000000002 31 6 -0.000000210 0.000000764 0.000000276 32 1 0.000000045 -0.000000717 -0.000001210 33 1 0.000000049 -0.000000791 0.000000763 34 1 0.000000066 -0.000001262 0.000000448 35 1 -0.000000077 0.000001104 -0.000001390 36 1 -0.000000060 0.000000857 -0.000001665 37 1 0.000000003 0.000000362 -0.000002280 38 1 0.000000012 0.000000924 0.000000933 39 1 -0.000000070 0.000001684 0.000000155 40 1 0.000000060 -0.000000712 -0.000000516 41 1 -0.000000119 0.000002055 0.000000075 42 1 0.000000087 -0.000001517 0.000001650 43 1 0.000000141 -0.000002197 -0.000000943 44 1 -0.000000058 0.000000782 0.000003141 45 1 0.000000087 -0.000001471 -0.000000903 46 1 -0.000000066 0.000000862 -0.000000020 47 1 0.000000018 -0.000000799 -0.000000504 48 1 -0.000000104 0.000001532 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 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= -5.14D-11 DEPred=-3.65D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.10594924D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 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3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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=-1.908326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751553 -1.717589 2.594877 2 9 0 -3.548892 -0.960085 1.777142 3 9 0 -6.994213 -0.946767 -1.385147 4 8 0 -0.814726 0.224323 -1.276488 5 7 0 -2.100898 2.015148 0.698657 6 7 0 1.550642 -1.061469 0.252437 7 7 0 -1.835282 2.723436 -0.423102 8 7 0 -3.641107 3.568939 0.632024 9 7 0 8.615194 1.016026 -1.665463 10 6 0 -1.510280 -0.227872 -0.142796 11 6 0 -0.881167 -1.590437 0.278652 12 6 0 -1.349941 0.812071 0.993778 13 6 0 -2.997592 -0.431983 -0.467428 14 6 0 -0.814176 -2.562927 -0.903274 15 6 0 0.483997 -1.421570 0.894151 16 6 0 -3.942760 -0.784165 0.493860 17 6 0 -3.470347 -0.264270 -1.768843 18 6 0 2.651110 -0.991323 1.079929 19 6 0 -5.287149 -0.962675 0.219539 20 6 0 -4.810674 -0.433986 -2.097304 21 6 0 -3.184584 2.525706 1.303031 22 6 0 2.406360 -1.310037 2.386950 23 6 0 -5.698074 -0.780110 -1.091677 24 6 0 3.944752 -0.575511 0.504432 25 6 0 -2.785531 3.642726 -0.415866 26 6 0 5.143235 -0.716527 1.213981 27 6 0 3.977268 -0.024080 -0.781768 28 6 0 6.345934 -0.307021 0.661179 29 6 0 5.175250 0.386836 -1.344827 30 6 0 6.365631 0.248594 -0.623078 31 6 0 7.609857 0.672966 -1.200426 32 1 0 -1.538169 -2.008880 1.046708 33 1 0 -0.293313 1.071675 1.084165 34 1 0 -1.708903 0.423945 1.946052 35 1 0 -0.148198 -2.172061 -1.673105 36 1 0 -1.807154 -2.710114 -1.334734 37 1 0 -0.434976 -3.531413 -0.568719 38 1 0 -0.996033 1.174843 -1.371501 39 1 0 -2.754121 -0.000334 -2.537207 40 1 0 -5.985249 -1.232262 1.001545 41 1 0 -5.166308 -0.301443 -3.111712 42 1 0 -3.592604 2.113085 2.214363 43 1 0 3.089868 -1.315481 3.222839 44 1 0 -2.856010 4.391369 -1.191428 45 1 0 5.145775 -1.161698 2.202976 46 1 0 3.049067 0.078136 -1.331589 47 1 0 7.270708 -0.420650 1.215317 48 1 0 5.193827 0.815733 -2.340332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442559 0.000000 3 F 8.742519 4.676589 0.000000 4 O 4.605618 4.266514 6.290415 0.000000 5 N 5.066107 3.480205 6.087669 2.960150 0.000000 6 N 2.560480 5.323556 8.701113 3.096100 4.795667 7 N 5.960085 4.620159 6.403943 2.831142 1.352985 8 N 7.148120 4.672457 5.975273 4.776746 2.188824 9 N 9.352006 12.795372 15.734825 9.471086 11.019162 10 C 3.850973 2.894519 5.668665 1.404825 2.467389 11 C 2.836695 3.124032 6.368035 2.390863 3.829411 12 C 3.657728 2.930799 6.372644 2.405413 1.448595 13 C 5.008651 2.370848 4.132818 2.418723 2.855218 14 C 3.924686 4.151193 6.406015 2.812125 5.018028 15 C 1.746907 4.154135 7.832258 3.017833 4.304756 16 C 5.227057 1.353844 3.587265 3.733066 3.357165 17 C 6.243286 3.614463 3.609800 2.744715 3.627629 18 C 2.535912 6.239160 9.955443 4.363773 5.636117 19 C 6.532843 2.334024 2.342934 4.863088 4.387389 20 C 7.389354 4.108552 2.353286 4.132156 4.599841 21 C 5.930227 3.536700 5.813574 4.191243 1.341758 22 C 1.716892 5.996613 10.135652 5.113749 5.850005 23 C 7.487805 3.589079 1.339357 4.989001 4.894735 24 C 3.983821 7.610677 11.107173 5.144321 6.580206 25 C 7.092849 5.155373 6.302060 4.038592 2.088036 26 C 4.711250 8.713757 12.414754 6.525713 7.759192 27 C 4.967388 8.004200 11.026732 4.823863 6.579833 28 C 6.084898 9.978950 13.511337 7.437198 8.760298 29 C 6.286412 9.363309 12.242383 5.992570 7.731077 30 C 6.763061 10.272280 13.434845 7.210067 8.749275 31 C 8.194840 11.664066 14.694778 8.436863 9.985325 32 H 2.779299 2.382544 6.067159 3.302696 4.078064 33 H 3.339759 3.899623 7.421163 2.561749 2.075119 34 H 3.325805 2.308600 6.396112 3.350248 2.059510 35 H 4.385404 4.993778 6.960760 2.518774 5.193362 36 H 4.793112 3.972408 5.478824 3.098262 5.152578 37 H 3.834860 4.670254 7.097220 3.840663 5.928395 38 H 5.210794 4.581371 6.362356 0.972311 2.492467 39 H 6.448023 4.490701 4.494592 2.324035 3.867775 40 H 6.939650 2.571277 2.606878 5.834842 5.072041 41 H 8.342164 5.191410 2.595902 4.751920 5.411307 42 H 5.804356 3.104424 5.821521 4.844592 2.128883 43 H 2.454333 6.803638 11.093159 6.153112 6.663981 44 H 8.041765 6.158779 6.757066 4.640943 3.128745 45 H 4.446548 8.707423 12.660969 7.039552 8.054166 46 H 4.890842 7.367169 10.095581 3.866949 5.864814 47 H 6.788566 10.847599 14.509555 8.485241 9.696754 48 H 7.106885 9.825592 12.351805 6.130598 7.992938 6 7 8 9 10 6 N 0.000000 7 N 5.123118 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609351 10.661667 12.728422 0.000000 10 C 3.196925 2.982351 4.422278 10.314602 0.000000 11 C 2.488812 4.473510 5.861851 10.037634 1.558840 12 C 3.531730 2.428255 3.602864 10.315866 1.548867 13 C 4.647676 3.362975 4.198843 11.763878 1.535951 14 C 3.030248 5.405447 6.924482 10.114487 2.552522 15 C 1.295839 4.929025 6.479998 8.866220 2.545056 16 C 5.505692 4.193513 4.365730 12.868783 2.575219 17 C 5.470962 3.662082 4.526235 12.153606 2.547002 18 C 1.378657 6.015501 7.783869 6.865634 4.403985 19 C 6.838583 5.090755 4.838917 14.168402 3.864707 20 C 6.810386 4.650293 4.984026 13.510846 3.841248 21 C 6.032739 2.199830 1.321740 12.260745 3.532125 22 C 2.313047 6.492829 7.965929 7.770601 4.786519 23 C 7.377647 5.257660 5.110428 14.436930 4.329314 24 C 2.455896 6.719536 8.645114 5.390219 5.504283 25 C 6.432610 1.322165 1.354816 11.765950 4.084405 26 C 3.735008 7.950666 9.791249 4.831918 6.808002 27 C 2.834480 6.439194 8.540974 4.834573 5.528381 28 C 4.871456 8.791565 10.712838 3.509026 7.897641 29 C 4.217420 7.446934 9.579242 3.511681 6.820488 30 C 5.066253 8.568536 10.617664 2.595390 7.904914 31 C 6.467856 9.696355 11.761323 1.159592 9.225344 32 H 3.327041 4.964216 5.975481 10.936028 2.141889 33 H 2.939769 2.716217 4.201010 9.323361 2.162235 34 H 3.962249 3.304016 3.918044 10.953565 2.197180 35 H 2.797711 5.326786 7.104443 9.325288 2.824356 36 H 4.063487 5.509567 6.830668 11.073339 2.769544 37 H 3.273774 6.411333 7.882642 10.187621 3.500153 38 H 3.758167 2.000484 4.091726 9.617033 1.934367 39 H 5.238235 3.568281 4.854944 11.447893 2.707789 40 H 7.574958 5.907571 5.355658 15.011351 4.726909 41 H 7.550665 5.241589 5.596575 13.919667 4.710246 42 H 6.354520 3.227528 2.150735 12.856396 3.920759 43 H 3.355149 7.339131 8.710678 7.736966 5.802737 44 H 7.157986 2.101002 2.148895 11.966878 4.924226 45 H 4.091410 8.409857 10.102282 5.634197 7.118830 46 H 2.460308 5.628483 7.797429 5.654457 4.721706 47 H 5.835833 9.771834 11.632917 3.488635 8.887485 48 H 4.849654 7.531498 9.719625 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525451 2.529338 0.000000 14 C 1.532049 3.908511 3.081913 0.000000 15 C 1.506993 2.891782 3.867123 2.493729 0.000000 16 C 3.173286 3.085547 1.393359 3.860572 4.490289 17 C 3.557359 3.645093 1.394742 3.617773 4.905886 18 C 3.671235 4.389541 5.883453 4.290832 2.217207 19 C 4.450871 4.387570 2.448597 4.881496 5.828534 20 C 4.735353 4.804593 2.437983 4.682958 6.160979 21 C 4.826771 2.529447 3.452162 6.031651 5.404319 22 C 3.915531 4.533660 6.174233 4.771494 2.436466 23 C 5.073166 5.078426 2.793470 5.202537 6.524797 24 C 4.936654 5.495327 7.011509 5.345919 3.583926 25 C 5.612036 3.472841 4.080550 6.529467 6.168716 26 C 6.158895 6.674312 8.317522 6.586555 4.723122 27 C 5.213670 5.677224 6.993845 5.423877 4.118814 28 C 7.350134 7.783924 9.412271 7.668363 5.971499 29 C 6.574609 6.944640 8.260487 6.690986 5.503745 30 C 7.530686 7.903277 9.389216 7.715749 6.299607 31 C 8.911125 9.225609 10.690003 9.029043 7.717007 32 H 1.093918 2.827719 2.628522 2.152571 2.111246 33 H 2.842756 1.091800 3.461438 4.175110 2.618508 34 H 2.742828 1.089183 2.866744 4.223813 3.053069 35 H 2.164460 4.178696 3.549729 1.090386 2.748402 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705785 4.022900 1.092559 2.726892 38 H 3.222261 2.418966 2.721300 3.771370 3.750337 39 H 3.737037 3.885818 2.128282 3.605552 4.927427 40 H 5.167448 5.066107 3.424094 5.669127 6.472907 41 H 5.614134 5.714859 3.422368 5.378900 7.016236 42 H 4.981460 2.865659 3.744785 6.269323 5.554766 43 H 4.951057 5.404359 7.173271 5.815711 3.496371 44 H 6.468627 4.455866 4.879441 7.253575 7.021078 45 H 6.341204 6.895814 8.601045 6.865366 4.848993 46 H 4.563304 5.029638 6.129362 4.699288 3.712494 47 H 8.288475 8.711158 10.405275 8.628043 6.867637 48 H 7.039480 7.344195 8.494934 7.041063 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790902 0.000000 19 C 1.383654 2.782481 7.984801 0.000000 20 C 2.755000 1.390384 8.129186 2.423695 0.000000 21 C 3.490679 4.159572 6.817229 4.214681 4.792309 22 C 6.646176 7.273234 1.367401 8.000525 8.541755 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890279 7.761981 1.475671 9.244407 9.134908 25 C 4.665206 4.190959 7.298554 5.279351 4.852630 26 C 9.114739 9.126641 2.510811 10.480573 10.494034 27 C 8.058028 7.516580 2.481969 9.365522 8.895313 28 C 10.301111 10.112675 3.780918 11.659911 11.493269 29 C 9.374974 8.680442 3.761655 10.664437 10.047818 30 C 10.420033 9.915759 4.270280 11.745827 11.293762 31 C 11.766766 11.134290 5.706053 13.077628 12.501972 32 H 2.754565 3.834619 4.311216 3.979146 4.803581 33 H 4.136553 4.474142 3.595221 5.461186 5.726719 34 H 2.925494 4.168545 4.665069 4.208017 5.167761 35 H 4.584833 3.832167 4.099935 5.608345 4.993950 36 H 3.407910 2.989451 5.353593 4.192812 3.844920 37 H 4.580502 4.618224 4.323659 5.546471 5.574707 38 H 4.000060 2.889836 4.899331 5.051144 4.203166 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387743 4.640333 7.064578 4.038701 5.153808 43 H 7.562241 8.310136 2.211255 8.906105 9.565538 44 H 5.550439 4.731362 8.028749 6.047070 5.284446 45 H 9.255543 9.529862 2.741097 10.621654 10.869814 46 H 7.277463 6.543025 2.667870 8.542937 7.913540 47 H 11.242532 11.148988 4.656681 12.608931 12.527307 48 H 9.698945 8.749909 4.629152 10.934648 10.085182 21 22 23 24 25 21 C 0.000000 22 C 6.866329 0.000000 23 C 4.793816 8.835356 0.000000 24 C 7.815545 2.539696 9.776171 0.000000 25 C 2.088440 7.703335 5.338642 7.996073 0.000000 26 C 8.937147 3.036215 11.083956 1.399895 9.193738 27 C 7.882889 3.763272 9.709782 1.399801 7.701611 28 C 9.963287 4.416397 12.180083 2.421225 10.007206 29 C 9.026226 4.946948 10.938693 2.420743 8.650886 30 C 10.005087 5.212047 12.116550 2.794831 9.762522 31 C 11.234763 6.624043 13.387466 4.230629 10.839700 32 H 4.831031 4.224208 4.836049 5.693069 5.969564 33 H 3.243695 3.828582 6.113496 4.583722 3.882209 34 H 2.647360 4.487368 5.156649 5.919543 4.135013 35 H 6.336091 4.873695 5.751235 4.903354 6.507529 36 H 6.022370 5.793517 4.350086 6.404958 6.493082 37 H 6.910318 4.663012 5.961824 5.391756 7.550943 38 H 3.710486 5.645960 5.099934 5.567246 3.194681 39 H 4.616667 7.252118 3.371122 7.379519 4.215799 40 H 4.696482 8.505557 2.160668 9.964104 6.001063 41 H 5.604459 9.412643 2.142998 9.806275 5.337804 42 H 1.080399 6.909061 4.871702 8.183163 3.147900 43 H 7.603232 1.079780 9.804570 2.944167 8.505546 44 H 3.132249 8.544200 5.901819 8.590471 1.080246 45 H 9.154329 2.749590 11.339726 2.161278 9.635686 46 H 7.196543 4.020899 8.792417 2.144873 6.898361 47 H 10.862866 5.081891 13.177281 3.404603 10.968123 48 H 9.294939 5.885242 11.078779 3.404178 8.681337 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140261 8.074901 7.518570 8.387755 33 H 5.724559 4.787510 6.794065 6.022806 6.923416 34 H 6.984869 6.322521 8.189359 7.630388 8.475215 35 H 6.201058 4.735797 7.148497 5.915642 7.027952 36 H 7.666697 6.401569 8.731057 7.638401 8.720942 37 H 6.497542 5.640450 7.608554 6.886919 7.780724 38 H 6.924783 5.149653 7.760940 6.221448 7.457358 39 H 8.772262 6.956561 9.650634 8.027864 9.321789 40 H 11.142454 10.192726 12.370529 11.518840 12.544982 41 H 11.187967 9.439838 12.114720 10.513963 11.810227 42 H 9.237010 8.417080 10.346198 9.618890 10.521114 43 H 2.934378 4.300241 4.263925 5.301912 5.288481 44 H 9.791042 8.146023 10.496799 8.975575 10.125427 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236408 3.322783 0.000000 34 H 9.838781 2.599348 1.779409 0.000000 35 H 8.276776 3.058763 4.259744 4.719465 0.000000 36 H 10.007165 2.497067 4.737585 4.538230 1.776550 37 H 9.099186 2.478859 4.892904 4.857141 1.774753 38 H 8.622209 4.034568 2.556316 3.475368 3.465770 39 H 10.471502 4.284536 4.507673 4.622998 3.500558 40 H 13.903434 4.514610 6.141098 4.682121 6.489079 41 H 12.955032 5.776781 6.575478 6.169345 5.545289 42 H 11.799570 4.751286 3.639671 2.544310 6.733411 43 H 6.629441 5.160918 4.660296 5.261558 5.932038 44 H 11.106798 6.907181 4.771384 5.186530 7.116380 45 H 4.584848 6.835918 5.985263 7.040375 6.638599 46 H 4.601286 5.572671 4.241991 5.787986 3.924605 47 H 2.673355 8.952498 7.710944 9.048797 8.151723 48 H 2.675251 8.047996 6.473129 8.134756 6.157056 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968899 4.807087 0.000000 39 H 3.112169 4.660675 2.414702 0.000000 40 H 5.009863 6.209457 6.026423 4.947787 0.000000 41 H 4.499252 6.267776 4.753835 2.497872 4.296042 42 H 6.248773 7.041059 4.525582 5.267543 4.288009 43 H 6.833542 5.631234 6.633571 8.310232 9.343385 44 H 7.179951 8.307806 3.719943 4.594405 6.799007 45 H 7.953377 6.666530 7.480516 9.285821 11.195897 46 H 5.599752 5.074383 4.191324 5.927619 9.422288 47 H 9.703194 8.499247 8.807737 10.712390 13.282501 48 H 7.902946 7.329373 6.275505 7.992159 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055871 0.000000 43 H 10.455585 7.578095 0.000000 44 H 5.572024 4.163240 9.349190 0.000000 45 H 11.632927 9.331859 2.300113 10.314412 0.000000 46 H 8.414588 7.799140 4.763050 7.313928 4.292613 47 H 13.168779 11.199529 4.723377 11.467274 2.457634 48 H 10.448708 9.981470 6.318037 8.882850 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832949 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523267697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101525627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2597 192. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000125 -0.000001988 -0.000001290 2 9 0.000000069 -0.000001142 -0.000000399 3 9 0.000000100 0.000000874 -0.000000207 4 8 0.000000084 0.000000860 0.000000291 5 7 -0.000000063 -0.000000558 0.000001624 6 7 0.000000257 -0.000000033 -0.000000716 7 7 0.000000064 0.000000204 0.000001274 8 7 0.000000338 -0.000000856 0.000002700 9 7 -0.000000030 0.000001050 0.000000391 10 6 0.000000043 -0.000000027 -0.000000172 11 6 -0.000000043 -0.000000098 -0.000000995 12 6 0.000000092 -0.000000821 0.000000752 13 6 0.000000039 0.000000432 -0.000000260 14 6 -0.000000025 0.000000528 -0.000001665 15 6 -0.000000146 -0.000000617 -0.000000589 16 6 -0.000000218 -0.000000414 -0.000000080 17 6 -0.000000113 0.000001060 -0.000000047 18 6 0.000000080 -0.000001027 -0.000000811 19 6 0.000000145 -0.000000103 -0.000000267 20 6 -0.000000108 0.000001283 0.000000061 21 6 -0.000000151 -0.000000301 0.000002212 22 6 0.000000066 -0.000001287 -0.000000851 23 6 -0.000000194 0.000000759 -0.000000501 24 6 0.000000085 -0.000000379 -0.000000459 25 6 -0.000000332 0.000000289 0.000002805 26 6 -0.000000017 -0.000000806 -0.000000628 27 6 -0.000000042 0.000000550 -0.000000091 28 6 -0.000000012 -0.000000599 -0.000000161 29 6 -0.000000245 0.000000925 0.000000086 30 6 -0.000000088 0.000000402 -0.000000132 31 6 0.000000101 0.000000967 0.000000164 32 1 0.000000063 -0.000000700 -0.000001231 33 1 0.000000105 -0.000000664 0.000000764 34 1 0.000000058 -0.000001321 0.000000452 35 1 -0.000000061 0.000001123 -0.000001355 36 1 -0.000000058 0.000000885 -0.000001671 37 1 -0.000000033 0.000000381 -0.000002253 38 1 -0.000000094 0.000000950 0.000000880 39 1 -0.000000133 0.000001572 0.000000181 40 1 0.000000005 -0.000000658 -0.000000520 41 1 -0.000000108 0.000001988 0.000000081 42 1 0.000000221 -0.000001422 0.000001616 43 1 0.000000121 -0.000002108 -0.000000943 44 1 -0.000000057 0.000000647 0.000003052 45 1 0.000000104 -0.000001505 -0.000000966 46 1 -0.000000040 0.000000937 0.000000023 47 1 0.000000122 -0.000000856 -0.000000533 48 1 -0.000000077 0.000001623 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000663 RMS 0.000000174 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= 3.77D-11 DEPred=-1.91D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.23248407D-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: 0.22431 0.77569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 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0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 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0.00000 0.00000 -0.00000 0.00000 -3.13671 D81 0.00081 0.00000 -0.00000 0.00000 0.00000 0.00081 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 0.00000 0.00407 D86 -3.12285 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13061 -0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00369 -0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93290 0.00000 0.00001 0.00000 0.00001 -2.93289 D90 0.21052 0.00000 0.00001 0.00000 0.00001 0.21053 D91 0.22427 0.00000 0.00001 -0.00000 0.00001 0.22428 D92 -2.91549 0.00000 0.00001 -0.00000 0.00001 -2.91548 D93 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.010213D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717596 2.594869 2 9 0 -3.548885 -0.960053 1.777148 3 9 0 -6.994217 -0.946770 -1.385128 4 8 0 -0.814729 0.224321 -1.276503 5 7 0 -2.100894 2.015149 0.698649 6 7 0 1.550642 -1.061468 0.252433 7 7 0 -1.835308 2.723427 -0.423124 8 7 0 -3.641107 3.568938 0.632041 9 7 0 8.615202 1.016029 -1.665441 10 6 0 -1.510278 -0.227870 -0.142806 11 6 0 -0.881167 -1.590435 0.278641 12 6 0 -1.349930 0.812076 0.993764 13 6 0 -2.997593 -0.431981 -0.467431 14 6 0 -0.814175 -2.562925 -0.903284 15 6 0 0.483996 -1.421571 0.894143 16 6 0 -3.942758 -0.784149 0.493866 17 6 0 -3.470351 -0.264285 -1.768846 18 6 0 2.651110 -0.991326 1.079927 19 6 0 -5.287148 -0.962659 0.219552 20 6 0 -4.810680 -0.434003 -2.097300 21 6 0 -3.184565 2.525713 1.303047 22 6 0 2.406356 -1.310041 2.386947 23 6 0 -5.698077 -0.780111 -1.091665 24 6 0 3.944753 -0.575512 0.504434 25 6 0 -2.785558 3.642716 -0.415872 26 6 0 5.143236 -0.716543 1.213981 27 6 0 3.977271 -0.024065 -0.781758 28 6 0 6.345936 -0.307036 0.661185 29 6 0 5.175255 0.386853 -1.344813 30 6 0 6.365636 0.248596 -0.623065 31 6 0 7.609863 0.672969 -1.200408 32 1 0 -1.538170 -2.008878 1.046697 33 1 0 -0.293301 1.071683 1.084136 34 1 0 -1.708878 0.423952 1.946043 35 1 0 -0.148194 -2.172061 -1.673113 36 1 0 -1.807152 -2.710110 -1.334746 37 1 0 -0.434979 -3.531412 -0.568728 38 1 0 -0.996048 1.174838 -1.371524 39 1 0 -2.754128 -0.000362 -2.537216 40 1 0 -5.985246 -1.232233 1.001564 41 1 0 -5.166317 -0.301474 -3.111709 42 1 0 -3.592561 2.113100 2.214393 43 1 0 3.089863 -1.315485 3.222837 44 1 0 -2.856058 4.391350 -1.191441 45 1 0 5.145773 -1.161728 2.202970 46 1 0 3.049070 0.078163 -1.331577 47 1 0 7.270710 -0.420678 1.215320 48 1 0 5.193833 0.815763 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605625 4.266514 6.290415 0.000000 5 N 5.066109 3.480182 6.087668 2.960154 0.000000 6 N 2.560480 5.323554 8.701114 3.096107 4.795665 7 N 5.960100 4.620127 6.403916 2.831142 1.352985 8 N 7.148115 4.672423 5.975277 4.776758 2.188824 9 N 9.352005 12.795364 15.734838 9.471097 11.019160 10 C 3.850975 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368031 2.390863 3.829410 12 C 3.657730 2.930791 6.372648 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924684 4.151212 6.406017 2.812123 5.018028 15 C 1.746906 4.154134 7.832254 3.017839 4.304756 16 C 5.227050 1.353844 3.587265 3.733066 3.357151 17 C 6.243281 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239153 9.955441 4.363783 5.636116 19 C 6.532833 2.334024 2.342933 4.863088 4.387378 20 C 7.389347 4.108552 2.353286 4.132157 4.599849 21 C 5.930217 3.536675 5.813594 4.191254 1.341758 22 C 1.716892 5.996603 10.135645 5.113758 5.850004 23 C 7.487795 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610669 11.107176 5.144331 6.580205 25 C 7.092857 5.155336 6.302035 4.038599 2.088036 26 C 4.711249 8.713749 12.414755 6.525725 7.759197 27 C 4.967388 8.004193 11.026740 4.823871 6.579825 28 C 6.084897 9.978942 13.511341 7.437210 8.760302 29 C 6.286411 9.363302 12.242395 5.992578 7.731069 30 C 6.763060 10.272273 13.434854 7.210077 8.749273 31 C 8.194839 11.664059 14.694789 8.436873 9.985323 32 H 2.779298 2.382555 6.067149 3.302696 4.078062 33 H 3.339775 3.899621 7.421165 2.561743 2.075120 34 H 3.325793 2.308598 6.396123 3.350248 2.059509 35 H 4.385402 4.993793 6.960770 2.518773 5.193364 36 H 4.793111 3.972433 5.478828 3.098254 5.152578 37 H 3.834856 4.670272 7.097218 3.840662 5.928395 38 H 5.210810 4.581362 6.362345 0.972311 2.492473 39 H 6.448020 4.490700 4.494592 2.324037 3.867793 40 H 6.939640 2.571278 2.606877 5.834842 5.072025 41 H 8.342156 5.191410 2.595902 4.751921 5.411320 42 H 5.804333 3.104410 5.821565 4.844605 2.128884 43 H 2.454333 6.803626 11.093150 6.153122 6.663979 44 H 8.041777 6.158738 6.757026 4.640948 3.128744 45 H 4.446547 8.707415 12.660964 7.039563 8.054174 46 H 4.890842 7.367162 10.095592 3.866955 5.864799 47 H 6.788565 10.847591 14.509557 8.485254 9.696761 48 H 7.106884 9.825586 12.351821 6.130605 7.992926 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609352 10.661694 12.728428 0.000000 10 C 3.196926 2.982344 4.422281 10.314604 0.000000 11 C 2.488813 4.473507 5.861850 10.037636 1.558840 12 C 3.531721 2.428256 3.602863 10.315853 1.548867 13 C 4.647677 3.362955 4.198845 11.763884 1.535951 14 C 3.030250 5.405440 6.924487 10.114492 2.552522 15 C 1.295839 4.929033 6.479996 8.866221 2.545057 16 C 5.505692 4.193483 4.365713 12.868784 2.575219 17 C 5.470964 3.662070 4.526258 12.153621 2.547002 18 C 1.378657 6.015521 7.783868 6.865633 4.403986 19 C 6.838583 5.090723 4.838901 14.168406 3.864707 20 C 6.810388 4.650276 4.984048 13.510863 3.841248 21 C 6.032732 2.199831 1.321740 12.260733 3.532131 22 C 2.313047 6.492848 7.965924 7.770600 4.786520 23 C 7.377648 5.257633 5.110431 14.436942 4.329314 24 C 2.455896 6.719558 8.645115 5.390219 5.504284 25 C 6.432621 1.322165 1.354816 11.765978 4.084402 26 C 3.735007 7.950697 9.791255 4.831918 6.808004 27 C 2.834481 6.439208 8.540971 4.834573 5.528381 28 C 4.871456 8.791597 10.712845 3.509026 7.897643 29 C 4.217421 7.446951 9.579241 3.511681 6.820488 30 C 5.066253 8.568561 10.617667 2.595390 7.904916 31 C 6.467857 9.696381 11.761328 1.159592 9.225346 32 H 3.327041 4.964209 5.975476 10.936029 2.141888 33 H 2.939760 2.716224 4.201009 9.323342 2.162235 34 H 3.962229 3.304016 3.918041 10.953538 2.197181 35 H 2.797712 5.326784 7.104453 9.325293 2.824357 36 H 4.063489 5.509553 6.830672 11.073343 2.769543 37 H 3.273778 6.411329 7.882644 10.187628 3.500153 38 H 3.758182 2.000486 4.091738 9.617055 1.934366 39 H 5.238238 3.568282 4.854979 11.447913 2.707789 40 H 7.574957 5.907535 5.355631 15.011352 4.726909 41 H 7.550668 5.241578 5.596608 13.919690 4.710246 42 H 6.354504 3.227528 2.150735 12.856367 3.920770 43 H 3.355149 7.339152 8.710670 7.736963 5.802738 44 H 7.158003 2.101002 2.148895 11.966924 4.924221 45 H 4.091407 8.409893 10.102291 5.634197 7.118833 46 H 2.460311 5.628486 7.797421 5.654457 4.721704 47 H 5.835832 9.771871 11.632927 3.488634 8.887488 48 H 4.849656 7.531508 9.719621 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490288 17 C 3.557352 3.645100 1.394742 3.617765 4.905883 18 C 3.671235 4.389533 5.883453 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881506 5.828531 20 C 4.735347 4.804600 2.437983 4.682952 6.160976 21 C 4.826772 2.529446 3.452174 6.031658 5.404313 22 C 3.915531 4.533655 6.174231 4.771494 2.436466 23 C 5.073163 5.078430 2.793470 5.202539 6.524794 24 C 4.936654 5.495317 7.011511 5.345922 3.583926 25 C 5.612034 3.472841 4.080536 6.529465 6.168722 26 C 6.158894 6.674307 8.317524 6.586553 4.723121 27 C 5.213673 5.677207 6.993849 5.423886 4.118815 28 C 7.350133 7.783917 9.412274 7.668362 5.971498 29 C 6.574611 6.944623 8.260492 6.690994 5.503746 30 C 7.530688 7.903265 9.389220 7.715754 6.299608 31 C 8.911126 9.225596 10.690009 9.029048 7.717008 32 H 1.093918 2.827723 2.628517 2.152571 2.111246 33 H 2.842759 1.091800 3.461438 4.175108 2.618511 34 H 2.742825 1.089183 2.866751 4.223813 3.053055 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222263 2.418970 2.721292 3.771366 3.750349 39 H 3.737027 3.885826 2.128282 3.605536 4.927425 40 H 5.167451 5.066105 3.424094 5.669142 6.472904 41 H 5.614126 5.714867 3.422368 5.378889 7.016232 42 H 4.981463 2.865658 3.744811 6.269335 5.554753 43 H 4.951057 5.404354 7.173268 5.815711 3.496371 44 H 6.468624 4.455866 4.879421 7.253570 7.021088 45 H 6.341201 6.895813 8.601045 6.865358 4.848990 46 H 4.563308 5.029616 6.129366 4.699302 3.712497 47 H 8.288474 8.711154 10.405278 8.628040 6.867636 48 H 7.039484 7.344175 8.494940 7.041076 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790904 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490676 4.159602 6.817217 4.214683 4.792341 22 C 6.646170 7.273233 1.367401 8.000517 8.541752 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761987 1.475671 9.244405 9.134914 25 C 4.665176 4.190959 7.298569 5.279317 4.852624 26 C 9.114736 9.126647 2.510810 10.480571 10.494039 27 C 8.058027 7.516590 2.481969 9.365524 8.895324 28 C 10.301109 10.112683 3.780917 11.659910 11.493278 29 C 9.374974 8.680455 3.761655 10.664440 10.047833 30 C 10.420032 9.915770 4.270280 11.745829 11.293775 31 C 11.766767 11.134303 5.706053 13.077631 12.501988 32 H 2.754565 3.834607 4.311216 3.979142 4.803568 33 H 4.136552 4.474144 3.595216 5.461186 5.726721 34 H 2.925499 4.168556 4.665047 4.208025 5.167774 35 H 4.584847 3.832167 4.099935 5.608358 4.993952 36 H 3.407927 2.989438 5.353593 4.192827 3.844910 37 H 4.580511 4.618213 4.323661 5.546479 5.574697 38 H 4.000051 2.889830 4.899351 5.051133 4.203158 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897071 3.398392 1.083083 42 H 3.387758 4.640376 7.064552 4.038726 5.153857 43 H 7.562233 8.310135 2.211255 8.906094 9.565534 44 H 5.550402 4.731352 8.028774 6.047025 5.284426 45 H 9.255539 9.529865 2.741096 10.621648 10.869814 46 H 7.277464 6.543036 2.667870 8.542940 7.913553 47 H 11.242530 11.148996 4.656681 12.608929 12.527315 48 H 9.698948 8.749924 4.629152 10.934654 10.085200 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793835 8.835349 0.000000 24 C 7.815533 2.539695 9.776173 0.000000 25 C 2.088440 7.703348 5.338619 7.996093 0.000000 26 C 8.937138 3.036215 11.083957 1.399895 9.193766 27 C 7.882873 3.763270 9.709789 1.399801 7.701624 28 C 9.963278 4.416397 12.180087 2.421224 10.007236 29 C 9.026211 4.946946 10.938703 2.420743 8.650903 30 C 10.005074 5.212045 12.116558 2.794831 9.762547 31 C 11.234751 6.624041 13.387476 4.230629 10.839727 32 H 4.831030 4.224208 4.836040 5.693069 5.969556 33 H 3.243692 3.828587 6.113497 4.583711 3.882213 34 H 2.647357 4.487347 5.156660 5.919519 4.135012 35 H 6.336101 4.873694 5.751244 4.903356 6.507533 36 H 6.022381 5.793517 4.350090 6.404959 6.493074 37 H 6.910321 4.663013 5.961822 5.391760 7.550941 38 H 3.710499 5.645980 5.099923 5.567267 3.194689 39 H 4.616704 7.252120 3.371122 7.379529 4.215816 40 H 4.696474 8.505547 2.160668 9.964101 6.001021 41 H 5.604498 9.412641 2.142998 9.806283 5.337807 42 H 1.080399 6.909029 4.871744 8.183135 3.147900 43 H 7.603213 1.079780 9.804562 2.944166 8.505559 44 H 3.132249 8.544222 5.901782 8.590503 1.080246 45 H 9.154323 2.749591 11.339724 2.161278 9.635717 46 H 7.196524 4.020897 8.792427 2.144873 6.898365 47 H 10.862859 5.081891 13.177284 3.404603 10.968158 48 H 9.294921 5.885240 11.078792 3.404178 8.681349 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518571 8.387755 33 H 5.724557 4.787485 6.794058 6.022781 6.923399 34 H 6.984848 6.322492 8.189336 7.630360 8.475190 35 H 6.201054 4.735807 7.148495 5.915651 7.027955 36 H 7.666695 6.401577 8.731056 7.638409 8.720945 37 H 6.497539 5.640463 7.608553 6.886932 7.780730 38 H 6.924808 5.149670 7.760965 6.221464 7.457379 39 H 8.772272 6.956575 9.650646 8.027881 9.321805 40 H 11.142449 10.192726 12.370525 11.518842 12.544982 41 H 11.187974 9.439853 12.114731 10.513982 11.810244 42 H 9.236983 8.417052 10.346170 9.618861 10.521085 43 H 2.934378 4.300238 4.263924 5.301909 5.288478 44 H 9.791084 8.146049 10.496844 8.975607 10.125468 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236390 3.322793 0.000000 34 H 9.838755 2.599351 1.779409 0.000000 35 H 8.276780 3.058763 4.259737 4.719461 0.000000 36 H 10.007169 2.497068 4.737583 4.538236 1.776550 37 H 9.099193 2.478859 4.892905 4.857139 1.774753 38 H 8.622231 4.034567 2.556318 3.475372 3.465768 39 H 10.471520 4.284521 4.507676 4.623008 3.500550 40 H 13.903434 4.514610 6.141098 4.682128 6.489095 41 H 12.955052 5.776765 6.575482 6.169359 5.545288 42 H 11.799540 4.751289 3.639663 2.544307 6.733423 43 H 6.629438 5.160918 4.660302 5.261536 5.932037 44 H 11.106842 6.907171 4.771390 5.186528 7.116383 45 H 4.584848 6.835914 5.985269 7.040357 6.638590 46 H 4.601286 5.572674 4.241957 5.787956 3.924621 47 H 2.673355 8.952496 7.710941 9.048777 8.151719 48 H 2.675251 8.047999 6.473097 8.134727 6.157069 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807086 0.000000 39 H 3.112143 4.660657 2.414700 0.000000 40 H 5.009884 6.209470 6.026411 4.947787 0.000000 41 H 4.499235 6.267760 4.753828 2.497872 4.296042 42 H 6.248795 7.041066 4.525596 5.267588 4.288025 43 H 6.833542 5.631235 6.633592 8.310235 9.343372 44 H 7.179936 8.307802 3.719948 4.594414 6.798954 45 H 7.953370 6.666521 7.480543 9.285827 11.195889 46 H 5.599765 5.074403 4.191333 5.927633 9.422290 47 H 9.703191 8.499243 8.807765 10.712403 13.282496 48 H 7.902958 7.329391 6.275518 7.992179 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055926 0.000000 43 H 10.455582 7.578057 0.000000 44 H 5.572013 4.163240 9.349214 0.000000 45 H 11.632930 9.331834 2.300117 10.314456 0.000000 46 H 8.414605 7.799112 4.763047 7.313943 4.292612 47 H 13.168790 11.199502 4.723377 11.467325 2.457635 48 H 10.448731 9.981441 6.318033 8.882876 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525166474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103424295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000127 -0.000001758 -0.000001080 2 9 0.000000104 -0.000001220 -0.000000425 3 9 -0.000000038 0.000000885 -0.000000278 4 8 -0.000000093 0.000000864 0.000000233 5 7 0.000000043 -0.000000494 0.000001469 6 7 -0.000000011 -0.000000170 -0.000000723 7 7 0.000000006 0.000000260 0.000001993 8 7 -0.000000008 -0.000000457 0.000002598 9 7 -0.000000066 0.000001097 0.000000388 10 6 -0.000000004 0.000000101 -0.000000037 11 6 0.000000022 -0.000000220 -0.000000876 12 6 0.000000003 -0.000000660 0.000000665 13 6 -0.000000031 0.000000277 -0.000000078 14 6 -0.000000029 0.000000588 -0.000001615 15 6 0.000000029 -0.000000603 -0.000000962 16 6 0.000000011 -0.000000321 -0.000000373 17 6 -0.000000072 0.000001133 0.000000026 18 6 0.000000059 -0.000000719 -0.000000681 19 6 0.000000036 -0.000000188 -0.000000347 20 6 -0.000000052 0.000001375 -0.000000030 21 6 0.000000047 -0.000000906 0.000001904 22 6 0.000000087 -0.000001606 -0.000000899 23 6 -0.000000090 0.000000682 -0.000000204 24 6 0.000000014 -0.000000337 -0.000000472 25 6 -0.000000036 0.000000243 0.000002592 26 6 0.000000047 -0.000000812 -0.000000586 27 6 -0.000000033 0.000000512 -0.000000126 28 6 0.000000054 -0.000000462 -0.000000322 29 6 -0.000000120 0.000000894 0.000000057 30 6 -0.000000055 0.000000401 -0.000000014 31 6 0.000000029 0.000000851 0.000000174 32 1 0.000000043 -0.000000703 -0.000001214 33 1 0.000000041 -0.000000737 0.000000793 34 1 0.000000090 -0.000001320 0.000000400 35 1 -0.000000067 0.000001094 -0.000001375 36 1 -0.000000046 0.000000874 -0.000001667 37 1 -0.000000017 0.000000362 -0.000002267 38 1 -0.000000020 0.000000900 0.000000879 39 1 -0.000000104 0.000001680 0.000000193 40 1 0.000000039 -0.000000705 -0.000000515 41 1 -0.000000134 0.000002051 0.000000064 42 1 0.000000096 -0.000001511 0.000001622 43 1 0.000000132 -0.000002164 -0.000000940 44 1 -0.000000050 0.000000770 0.000003109 45 1 0.000000094 -0.000001450 -0.000000926 46 1 -0.000000043 0.000000877 -0.000000002 47 1 0.000000055 -0.000000799 -0.000000508 48 1 -0.000000087 0.000001551 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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-11 DEPred=-1.01D-10 R= 4.50D-01 Trust test= 4.50D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.24222466D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95193 0.04807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 -0.00000 0.00000 -0.00000 1.89860 A35 1.89329 0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 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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 0.000005 0.000004 NO Predicted change in Energy=-9.848187D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717590 2.594870 2 9 0 -3.548887 -0.960055 1.777146 3 9 0 -6.994214 -0.946779 -1.385135 4 8 0 -0.814729 0.224326 -1.276500 5 7 0 -2.100899 2.015151 0.698653 6 7 0 1.550643 -1.061464 0.252434 7 7 0 -1.835312 2.723430 -0.423119 8 7 0 -3.641114 3.568937 0.632045 9 7 0 8.615207 1.016014 -1.665447 10 6 0 -1.510279 -0.227867 -0.142805 11 6 0 -0.881166 -1.590431 0.278643 12 6 0 -1.349933 0.812078 0.993766 13 6 0 -2.997593 -0.431980 -0.467431 14 6 0 -0.814174 -2.562921 -0.903283 15 6 0 0.483997 -1.421566 0.894144 16 6 0 -3.942758 -0.784150 0.493863 17 6 0 -3.470350 -0.264284 -1.768847 18 6 0 2.651110 -0.991322 1.079927 19 6 0 -5.287147 -0.962664 0.219547 20 6 0 -4.810678 -0.434006 -2.097303 21 6 0 -3.184572 2.525713 1.303050 22 6 0 2.406357 -1.310036 2.386948 23 6 0 -5.698075 -0.780117 -1.091670 24 6 0 3.944754 -0.575511 0.504434 25 6 0 -2.785564 3.642718 -0.415867 26 6 0 5.143237 -0.716543 1.213981 27 6 0 3.977273 -0.024065 -0.781760 28 6 0 6.345938 -0.307040 0.661183 29 6 0 5.175258 0.386848 -1.344815 30 6 0 6.365638 0.248590 -0.623068 31 6 0 7.609867 0.672958 -1.200412 32 1 0 -1.538169 -2.008874 1.046698 33 1 0 -0.293305 1.071687 1.084140 34 1 0 -1.708882 0.423953 1.946045 35 1 0 -0.148194 -2.172057 -1.673112 36 1 0 -1.807151 -2.710107 -1.334745 37 1 0 -0.434977 -3.531408 -0.568727 38 1 0 -0.996048 1.174844 -1.371520 39 1 0 -2.754126 -0.000359 -2.537216 40 1 0 -5.985246 -1.232241 1.001558 41 1 0 -5.166313 -0.301477 -3.111713 42 1 0 -3.592568 2.113098 2.214396 43 1 0 3.089864 -1.315481 3.222838 44 1 0 -2.856064 4.391353 -1.191435 45 1 0 5.145774 -1.161726 2.202971 46 1 0 3.049072 0.078163 -1.331579 47 1 0 7.270712 -0.420682 1.215318 48 1 0 5.193837 0.815756 -2.340315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605624 4.266514 6.290416 0.000000 5 N 5.066109 3.480182 6.087671 2.960155 0.000000 6 N 2.560480 5.323555 8.701113 3.096107 4.795668 7 N 5.960098 4.620127 6.403919 2.831143 1.352985 8 N 7.148115 4.672423 5.975282 4.776758 2.188824 9 N 9.352005 12.795369 15.734839 9.471100 11.019173 10 C 3.850975 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124039 6.368030 2.390864 3.829410 12 C 3.657729 2.930791 6.372650 2.405412 1.448594 13 C 5.008647 2.370848 4.132818 2.418724 2.855216 14 C 3.924684 4.151209 6.406013 2.812124 5.018028 15 C 1.746906 4.154135 7.832253 3.017838 4.304756 16 C 5.227051 1.353844 3.587265 3.733066 3.357152 17 C 6.243281 3.614462 3.609800 2.744716 3.627640 18 C 2.535912 6.239156 9.955441 4.363782 5.636120 19 C 6.532835 2.334024 2.342933 4.863088 4.387380 20 C 7.389347 4.108552 2.353286 4.132157 4.599852 21 C 5.930216 3.536675 5.813598 4.191254 1.341758 22 C 1.716892 5.996605 10.135645 5.113757 5.850006 23 C 7.487796 3.589080 1.339357 4.989001 4.894737 24 C 3.983820 7.610672 11.107176 5.144332 6.580211 25 C 7.092856 5.155336 6.302040 4.038599 2.088036 26 C 4.711249 8.713752 12.414755 6.525725 7.759203 27 C 4.967388 8.004197 11.026740 4.823873 6.579833 28 C 6.084897 9.978946 13.511341 7.437212 8.760310 29 C 6.286412 9.363306 12.242395 5.992581 7.731079 30 C 6.763060 10.272277 13.434855 7.210079 8.749282 31 C 8.194840 11.664063 14.694790 8.436876 9.985334 32 H 2.779297 2.382554 6.067148 3.302696 4.078061 33 H 3.339774 3.899621 7.421166 2.561743 2.075119 34 H 3.325793 2.308598 6.396125 3.350248 2.059509 35 H 4.385402 4.993791 6.960764 2.518775 5.193365 36 H 4.793111 3.972429 5.478822 3.098256 5.152577 37 H 3.834857 4.670269 7.097213 3.840664 5.928395 38 H 5.210808 4.581362 6.362347 0.972311 2.492474 39 H 6.448019 4.490700 4.494592 2.324037 3.867794 40 H 6.939641 2.571278 2.606877 5.834843 5.072027 41 H 8.342156 5.191410 2.595902 4.751922 5.411323 42 H 5.804333 3.104410 5.821569 4.844605 2.128884 43 H 2.454333 6.803629 11.093151 6.153121 6.663981 44 H 8.041776 6.158738 6.757031 4.640948 3.128744 45 H 4.446546 8.707418 12.660964 7.039564 8.054178 46 H 4.890842 7.367166 10.095592 3.866957 5.864807 47 H 6.788565 10.847594 14.509558 8.485255 9.696769 48 H 7.106885 9.825590 12.351822 6.130608 7.992937 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609352 10.661707 12.728444 0.000000 10 C 3.196927 2.982344 4.422281 10.314608 0.000000 11 C 2.488813 4.473507 5.861850 10.037636 1.558840 12 C 3.531724 2.428256 3.602863 10.315862 1.548867 13 C 4.647677 3.362956 4.198846 11.763887 1.535951 14 C 3.030250 5.405441 6.924486 10.114489 2.552522 15 C 1.295839 4.929033 6.479997 8.866221 2.545057 16 C 5.505693 4.193484 4.365713 12.868788 2.575219 17 C 5.470963 3.662072 4.526260 12.153622 2.547002 18 C 1.378657 6.015523 7.783871 6.865633 4.403987 19 C 6.838583 5.090725 4.838904 14.168409 3.864707 20 C 6.810387 4.650279 4.984051 13.510863 3.841248 21 C 6.032735 2.199831 1.321740 12.260748 3.532131 22 C 2.313047 6.492849 7.965926 7.770600 4.786520 23 C 7.377647 5.257636 5.110435 14.436943 4.329314 24 C 2.455896 6.719564 8.645122 5.390219 5.504286 25 C 6.432624 1.322165 1.354816 11.765993 4.084402 26 C 3.735007 7.950702 9.791262 4.831918 6.808006 27 C 2.834482 6.439216 8.540980 4.834573 5.528384 28 C 4.871456 8.791604 10.712854 3.509026 7.897645 29 C 4.217421 7.446961 9.579252 3.511681 6.820491 30 C 5.066254 8.568571 10.617679 2.595391 7.904919 31 C 6.467857 9.696392 11.761342 1.159592 9.225350 32 H 3.327041 4.964208 5.975474 10.936029 2.141888 33 H 2.939764 2.716224 4.201009 9.323353 2.162234 34 H 3.962232 3.304016 3.918041 10.953548 2.197181 35 H 2.797711 5.326786 7.104453 9.325290 2.824357 36 H 4.063489 5.509554 6.830672 11.073341 2.769543 37 H 3.273777 6.411329 7.882644 10.187623 3.500153 38 H 3.758182 2.000487 4.091739 9.617060 1.934366 39 H 5.238237 3.568284 4.854980 11.447913 2.707789 40 H 7.574957 5.907537 5.355634 15.011356 4.726909 41 H 7.550666 5.241581 5.596611 13.919690 4.710246 42 H 6.354506 3.227528 2.150735 12.856381 3.920769 43 H 3.355149 7.339153 8.710672 7.736964 5.802738 44 H 7.158005 2.101002 2.148895 11.966940 4.924221 45 H 4.091407 8.409896 10.102296 5.634197 7.118834 46 H 2.460312 5.628494 7.797430 5.654457 4.721707 47 H 5.835832 9.771878 11.632937 3.488634 8.887490 48 H 4.849656 7.531520 9.719634 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860581 4.490288 17 C 3.557352 3.645100 1.394742 3.617763 4.905883 18 C 3.671235 4.389536 5.883454 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881502 5.828531 20 C 4.735346 4.804601 2.437983 4.682949 6.160975 21 C 4.826772 2.529446 3.452175 6.031657 5.404314 22 C 3.915531 4.533656 6.174231 4.771494 2.436466 23 C 5.073162 5.078431 2.793471 5.202535 6.524793 24 C 4.936654 5.495322 7.011512 5.345921 3.583926 25 C 5.612034 3.472841 4.080536 6.529465 6.168722 26 C 6.158894 6.674312 8.317526 6.586552 4.723121 27 C 5.213673 5.677214 6.993851 5.423885 4.118815 28 C 7.350133 7.783924 9.412276 7.668361 5.971498 29 C 6.574612 6.944631 8.260494 6.690993 5.503747 30 C 7.530688 7.903273 9.389222 7.715752 6.299608 31 C 8.911126 9.225605 10.690011 9.029046 7.717008 32 H 1.093918 2.827721 2.628517 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175108 2.618512 34 H 2.742824 1.089183 2.866752 4.223812 3.053056 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418970 2.721293 3.771368 3.750348 39 H 3.737027 3.885827 2.128282 3.605535 4.927424 40 H 5.167450 5.066106 3.424095 5.669137 6.472904 41 H 5.614125 5.714869 3.422368 5.378886 7.016231 42 H 4.981462 2.865658 3.744811 6.269333 5.554753 43 H 4.951057 5.404356 7.173269 5.815711 3.496371 44 H 6.468624 4.455866 4.879421 7.253570 7.021088 45 H 6.341201 6.895817 8.601046 6.865357 4.848990 46 H 4.563309 5.029623 6.129368 4.699301 3.712498 47 H 8.288474 8.711160 10.405280 8.628038 6.867636 48 H 7.039484 7.344184 8.494943 7.041074 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490676 4.159604 6.817221 4.214686 4.792343 22 C 6.646171 7.273233 1.367401 8.000518 8.541752 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761987 1.475671 9.244407 9.134914 25 C 4.665176 4.190961 7.298572 5.279319 4.852627 26 C 9.114738 9.126647 2.510810 10.480572 10.494039 27 C 8.058030 7.516591 2.481969 9.365526 8.895324 28 C 10.301111 10.112684 3.780917 11.659912 11.493278 29 C 9.374977 8.680455 3.761655 10.664442 10.047833 30 C 10.420035 9.915771 4.270280 11.745831 11.293775 31 C 11.766770 11.134305 5.706053 13.077634 12.501988 32 H 2.754564 3.834607 4.311216 3.979142 4.803568 33 H 4.136553 4.474144 3.595220 5.461187 5.726722 34 H 2.925500 4.168557 4.665050 4.208026 5.167775 35 H 4.584844 3.832165 4.099935 5.608354 4.993948 36 H 3.407922 2.989436 5.353593 4.192822 3.844906 37 H 4.580508 4.618212 4.323660 5.546474 5.574693 38 H 4.000052 2.889831 4.899351 5.051135 4.203160 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387759 4.640378 7.064556 4.038729 5.153860 43 H 7.562235 8.310135 2.211255 8.906096 9.565535 44 H 5.550403 4.731354 8.028776 6.047027 5.284430 45 H 9.255540 9.529865 2.741096 10.621649 10.869814 46 H 7.277466 6.543037 2.667870 8.542942 7.913553 47 H 11.242532 11.148996 4.656681 12.608931 12.527315 48 H 9.698951 8.749925 4.629152 10.934656 10.085201 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793839 8.835350 0.000000 24 C 7.815540 2.539695 9.776174 0.000000 25 C 2.088440 7.703349 5.338623 7.996099 0.000000 26 C 8.937144 3.036214 11.083957 1.399895 9.193772 27 C 7.882882 3.763270 9.709790 1.399801 7.701633 28 C 9.963287 4.416397 12.180088 2.421224 10.007245 29 C 9.026222 4.946947 10.938704 2.420743 8.650914 30 C 10.005085 5.212045 12.116559 2.794831 9.762558 31 C 11.234764 6.624042 13.387478 4.230629 10.839740 32 H 4.831028 4.224208 4.836039 5.693069 5.969555 33 H 3.243691 3.828588 6.113498 4.583718 3.882213 34 H 2.647357 4.487349 5.156661 5.919524 4.135012 35 H 6.336101 4.873694 5.751240 4.903355 6.507534 36 H 6.022379 5.793517 4.350085 6.404959 6.493074 37 H 6.910321 4.663012 5.961818 5.391758 7.550941 38 H 3.710499 5.645978 5.099926 5.567268 3.194690 39 H 4.616705 7.252119 3.371122 7.379528 4.215818 40 H 4.696477 8.505549 2.160668 9.964103 6.001024 41 H 5.604501 9.412640 2.142998 9.806282 5.337811 42 H 1.080399 6.909031 4.871747 8.183142 3.147900 43 H 7.603216 1.079780 9.804563 2.944166 8.505561 44 H 3.132249 8.544222 5.901786 8.590509 1.080246 45 H 9.154328 2.749590 11.339724 2.161278 9.635721 46 H 7.196533 4.020897 8.792427 2.144873 6.898374 47 H 10.862868 5.081891 13.177284 3.404603 10.968167 48 H 9.294934 5.885240 11.078794 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387755 33 H 5.724563 4.787494 6.794065 6.022791 6.923408 34 H 6.984853 6.322499 8.189343 7.630368 8.475197 35 H 6.201054 4.735806 7.148494 5.915649 7.027954 36 H 7.666694 6.401576 8.731055 7.638407 8.720944 37 H 6.497537 5.640460 7.608550 6.886928 7.780727 38 H 6.924809 5.149673 7.760968 6.221468 7.457383 39 H 8.772271 6.956574 9.650646 8.027881 9.321805 40 H 11.142451 10.192728 12.370527 11.518844 12.544984 41 H 11.187973 9.439852 12.114731 10.513982 11.810243 42 H 9.236990 8.417060 10.346179 9.618871 10.521096 43 H 2.934378 4.300238 4.263924 5.301910 5.288479 44 H 9.791090 8.146058 10.496853 8.975618 10.125479 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236400 3.322792 0.000000 34 H 9.838763 2.599349 1.779409 0.000000 35 H 8.276778 3.058763 4.259739 4.719461 0.000000 36 H 10.007167 2.497068 4.737583 4.538234 1.776550 37 H 9.099188 2.478859 4.892905 4.857138 1.774753 38 H 8.622235 4.034567 2.556317 3.475372 3.465770 39 H 10.471521 4.284522 4.507676 4.623009 3.500548 40 H 13.903437 4.514609 6.141099 4.682129 6.489091 41 H 12.955052 5.776765 6.575482 6.169360 5.545283 42 H 11.799553 4.751286 3.639663 2.544307 6.733423 43 H 6.629438 5.160917 4.660304 5.261539 5.932037 44 H 11.106856 6.907170 4.771389 5.186528 7.116385 45 H 4.584848 6.835914 5.985273 7.040361 6.638590 46 H 4.601286 5.572675 4.241966 5.787963 3.924620 47 H 2.673355 8.952496 7.710949 9.048783 8.151718 48 H 2.675252 8.048000 6.473108 8.134735 6.157067 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807087 0.000000 39 H 3.112143 4.660656 2.414702 0.000000 40 H 5.009878 6.209465 6.026413 4.947787 0.000000 41 H 4.499232 6.267757 4.753830 2.497872 4.296042 42 H 6.248793 7.041065 4.525596 5.267589 4.288027 43 H 6.833542 5.631234 6.633591 8.310234 9.343374 44 H 7.179937 8.307802 3.719949 4.594415 6.798957 45 H 7.953369 6.666519 7.480543 9.285826 11.195891 46 H 5.599764 5.074401 4.191337 5.927633 9.422292 47 H 9.703189 8.499240 8.807767 10.712402 13.282498 48 H 7.902956 7.329387 6.275523 7.992179 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055929 0.000000 43 H 10.455582 7.578060 0.000000 44 H 5.572017 4.163240 9.349215 0.000000 45 H 11.632929 9.331839 2.300116 10.314460 0.000000 46 H 8.414604 7.799120 4.763047 7.313951 4.292613 47 H 13.168789 11.199511 4.723377 11.467334 2.457635 48 H 10.448731 9.981452 6.318034 8.882889 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522224902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100482785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2979 209. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000114 -0.000001754 -0.000001112 2 9 0.000000078 -0.000001199 -0.000000429 3 9 -0.000000083 0.000000932 -0.000000269 4 8 -0.000000073 0.000000814 0.000000234 5 7 0.000000023 -0.000000455 0.000001465 6 7 0.000000011 -0.000000149 -0.000000694 7 7 -0.000000117 0.000000117 0.000002009 8 7 -0.000000022 -0.000000363 0.000002623 9 7 -0.000000137 0.000001180 0.000000457 10 6 -0.000000027 0.000000094 0.000000021 11 6 -0.000000010 -0.000000179 -0.000000945 12 6 0.000000030 -0.000000632 0.000000637 13 6 -0.000000033 0.000000257 -0.000000106 14 6 -0.000000023 0.000000577 -0.000001612 15 6 0.000000086 -0.000000646 -0.000000937 16 6 0.000000035 -0.000000357 -0.000000352 17 6 -0.000000018 0.000001120 0.000000071 18 6 0.000000017 -0.000000745 -0.000000716 19 6 0.000000030 -0.000000140 -0.000000333 20 6 -0.000000096 0.000001371 -0.000000048 21 6 0.000000188 -0.000000950 0.000001889 22 6 0.000000107 -0.000001626 -0.000000887 23 6 -0.000000037 0.000000694 -0.000000204 24 6 0.000000036 -0.000000355 -0.000000498 25 6 0.000000002 0.000000268 0.000002563 26 6 0.000000038 -0.000000825 -0.000000629 27 6 -0.000000044 0.000000479 -0.000000099 28 6 0.000000012 -0.000000474 -0.000000282 29 6 -0.000000155 0.000000911 0.000000066 30 6 -0.000000120 0.000000407 0.000000024 31 6 0.000000194 0.000000824 0.000000065 32 1 0.000000051 -0.000000720 -0.000001216 33 1 0.000000036 -0.000000759 0.000000799 34 1 0.000000088 -0.000001312 0.000000407 35 1 -0.000000058 0.000001099 -0.000001374 36 1 -0.000000035 0.000000872 -0.000001662 37 1 -0.000000012 0.000000361 -0.000002273 38 1 -0.000000070 0.000000882 0.000000893 39 1 -0.000000099 0.000001653 0.000000171 40 1 0.000000040 -0.000000675 -0.000000510 41 1 -0.000000130 0.000002045 0.000000066 42 1 0.000000087 -0.000001473 0.000001633 43 1 0.000000128 -0.000002145 -0.000000938 44 1 -0.000000080 0.000000779 0.000003085 45 1 0.000000100 -0.000001472 -0.000000929 46 1 -0.000000047 0.000000877 -0.000000004 47 1 0.000000076 -0.000000792 -0.000000511 48 1 -0.000000081 0.000001585 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 RMS 0.000000861 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 0.000000069 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 Trust test= 0.00D+00 RLast= 8.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.19546094D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 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0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.294657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717631 2.594856 2 9 0 -3.548871 -0.960025 1.777159 3 9 0 -6.994233 -0.946731 -1.385085 4 8 0 -0.814731 0.224296 -1.276526 5 7 0 -2.100870 2.015143 0.698628 6 7 0 1.550639 -1.061483 0.252427 7 7 0 -1.835302 2.723406 -0.423159 8 7 0 -3.641076 3.568938 0.632032 9 7 0 8.615188 1.016096 -1.665402 10 6 0 -1.510274 -0.227884 -0.142820 11 6 0 -0.881170 -1.590451 0.278629 12 6 0 -1.349906 0.812068 0.993741 13 6 0 -2.997593 -0.431984 -0.467431 14 6 0 -0.814182 -2.562943 -0.903295 15 6 0 0.483993 -1.421593 0.894133 16 6 0 -3.942754 -0.784130 0.493878 17 6 0 -3.470361 -0.264297 -1.768844 18 6 0 2.651105 -0.991344 1.079923 19 6 0 -5.287148 -0.962626 0.219578 20 6 0 -4.810695 -0.434002 -2.097283 21 6 0 -3.184525 2.525720 1.303042 22 6 0 2.406350 -1.310070 2.386941 23 6 0 -5.698087 -0.780087 -1.091637 24 6 0 3.944747 -0.575517 0.504438 25 6 0 -2.785548 3.642700 -0.415898 26 6 0 5.143229 -0.716552 1.213984 27 6 0 3.977263 -0.024050 -0.781747 28 6 0 6.345927 -0.307028 0.661196 29 6 0 5.175245 0.386884 -1.344792 30 6 0 6.365626 0.248625 -0.623045 31 6 0 7.609851 0.673018 -1.200377 32 1 0 -1.538177 -2.008890 1.046684 33 1 0 -0.293275 1.071670 1.084098 34 1 0 -1.708845 0.423952 1.946027 35 1 0 -0.148196 -2.172085 -1.673122 36 1 0 -1.807159 -2.710122 -1.334759 37 1 0 -0.434993 -3.531432 -0.568736 38 1 0 -0.996052 1.174812 -1.371555 39 1 0 -2.754141 -0.000390 -2.537223 40 1 0 -5.985244 -1.232182 1.001599 41 1 0 -5.166339 -0.301479 -3.111691 42 1 0 -3.592505 2.113120 2.214402 43 1 0 3.089855 -1.315516 3.222833 44 1 0 -2.856061 4.391325 -1.191475 45 1 0 5.145767 -1.161753 2.202966 46 1 0 3.049062 0.078180 -1.331566 47 1 0 7.270702 -0.420671 1.215331 48 1 0 5.193823 0.815811 -2.340285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442540 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605637 4.266513 6.290415 0.000000 5 N 5.066117 3.480167 6.087656 2.960155 0.000000 6 N 2.560480 5.323543 8.701118 3.096110 4.795647 7 N 5.960117 4.620106 6.403887 2.831140 1.352985 8 N 7.148118 4.672400 5.975256 4.776762 2.188824 9 N 9.352004 12.795336 15.734843 9.471091 11.019103 10 C 3.850979 2.894517 5.668665 1.404825 2.467388 11 C 2.836695 3.124045 6.368034 2.390863 3.829409 12 C 3.657737 2.930786 6.372645 2.405411 1.448594 13 C 5.008644 2.370848 4.132818 2.418724 2.855211 14 C 3.924679 4.151229 6.406036 2.812117 5.018027 15 C 1.746906 4.154127 7.832253 3.017846 4.304752 16 C 5.227041 1.353843 3.587264 3.733066 3.357139 17 C 6.243279 3.614462 3.609800 2.744717 3.627639 18 C 2.535911 6.239136 9.955440 4.363789 5.636099 19 C 6.532823 2.334024 2.342933 4.863088 4.387364 20 C 7.389342 4.108552 2.353286 4.132157 4.599846 21 C 5.930214 3.536658 5.813589 4.191259 1.341758 22 C 1.716892 5.996585 10.135638 5.113769 5.849997 23 C 7.487787 3.589080 1.339357 4.989001 4.894724 24 C 3.983820 7.610649 11.107177 5.144333 6.580175 25 C 7.092870 5.155312 6.302001 4.038599 2.088036 26 C 4.711249 8.713728 12.414755 6.525728 7.759170 27 C 4.967387 8.004171 11.026744 4.823867 6.579781 28 C 6.084897 9.978919 13.511342 7.437211 8.760266 29 C 6.286410 9.363277 12.242400 5.992572 7.731018 30 C 6.763059 10.272247 13.434858 7.210073 8.749226 31 C 8.194839 11.664032 14.694794 8.436868 9.985270 32 H 2.779296 2.382562 6.067144 3.302695 4.078064 33 H 3.339796 3.899619 7.421162 2.561739 2.075121 34 H 3.325788 2.308594 6.396125 3.350247 2.059509 35 H 4.385397 4.993808 6.960796 2.518769 5.193362 36 H 4.793107 3.972460 5.478852 3.098243 5.152577 37 H 3.834849 4.670289 7.097235 3.840659 5.928394 38 H 5.210829 4.581355 6.362334 0.972311 2.492476 39 H 6.448021 4.490700 4.494592 2.324038 3.867799 40 H 6.939627 2.571278 2.606877 5.834842 5.072009 41 H 8.342152 5.191410 2.595903 4.751922 5.411319 42 H 5.804322 3.104401 5.821576 4.844611 2.128884 43 H 2.454333 6.803604 11.093139 6.153133 6.663972 44 H 8.041794 6.158711 6.756981 4.640947 3.128744 45 H 4.446547 8.707396 12.660962 7.039570 8.054157 46 H 4.890840 7.367141 10.095597 3.866947 5.864751 47 H 6.788565 10.847567 14.509558 8.485256 9.696728 48 H 7.106883 9.825560 12.351828 6.130595 7.992867 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966979 2.255920 0.000000 9 N 7.609354 10.661652 12.728363 0.000000 10 C 3.196920 2.982338 4.422281 10.314588 0.000000 11 C 2.488813 4.473504 5.861849 10.037638 1.558840 12 C 3.531700 2.428256 3.602863 10.315803 1.548867 13 C 4.647675 3.362940 4.198841 11.763875 1.535951 14 C 3.030256 5.405433 6.924488 10.114512 2.552522 15 C 1.295840 4.929037 6.479992 8.866222 2.545057 16 C 5.505687 4.193461 4.365695 12.868769 2.575219 17 C 5.470967 3.662056 4.526261 12.153625 2.547002 18 C 1.378657 6.015519 7.783850 6.865634 4.403981 19 C 6.838581 5.090695 4.838878 14.168396 3.864706 20 C 6.810392 4.650256 4.984044 13.510872 3.841248 21 C 6.032710 2.199830 1.321740 12.260663 3.532134 22 C 2.313047 6.492858 7.965914 7.770599 4.786519 23 C 7.377650 5.257607 5.110415 14.436943 4.329314 24 C 2.455896 6.719546 8.645085 5.390219 5.504275 25 C 6.432613 1.322165 1.354816 11.765930 4.084398 26 C 3.735007 7.950689 9.791226 4.831918 6.807997 27 C 2.834482 6.439178 8.540927 4.834573 5.528367 28 C 4.871456 8.791580 10.712805 3.509026 7.897633 29 C 4.217422 7.446913 9.579187 3.511681 6.820473 30 C 5.066254 8.568531 10.617617 2.595391 7.904902 31 C 6.467858 9.696344 11.761269 1.159592 9.225331 32 H 3.327042 4.964206 5.975473 10.936031 2.141888 33 H 2.939734 2.716229 4.201009 9.323281 2.162234 34 H 3.962201 3.304016 3.918040 10.953480 2.197181 35 H 2.797717 5.326778 7.104456 9.325313 2.824358 36 H 4.063493 5.509540 6.830675 11.073362 2.769543 37 H 3.273789 6.411323 7.882644 10.187663 3.500153 38 H 3.758187 2.000485 4.091742 9.617041 1.934365 39 H 5.238244 3.568276 4.854991 11.447924 2.707789 40 H 7.574954 5.907506 5.355600 15.011338 4.726908 41 H 7.550675 5.241559 5.596608 13.919708 4.710246 42 H 6.354477 3.227528 2.150735 12.856287 3.920775 43 H 3.355149 7.339163 8.710658 7.736961 5.802737 44 H 7.158000 2.101002 2.148895 11.966884 4.924216 45 H 4.091406 8.409894 10.102271 5.634197 7.118828 46 H 2.460312 5.628449 7.797375 5.654458 4.721688 47 H 5.835833 9.771857 11.632889 3.488634 8.887479 48 H 4.849657 7.531460 9.719558 3.493039 7.131835 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081923 0.000000 15 C 1.506993 2.891773 3.867121 2.493729 0.000000 16 C 3.173292 3.085542 1.393359 3.860600 4.490284 17 C 3.557350 3.645101 1.394742 3.617767 4.905884 18 C 3.671235 4.389512 5.883449 4.290837 2.217206 19 C 4.450875 4.387566 2.448596 4.881525 5.828529 20 C 4.735346 4.804600 2.437983 4.682961 6.160977 21 C 4.826772 2.529446 3.452177 6.031662 5.404305 22 C 3.915530 4.533645 6.174226 4.771495 2.436466 23 C 5.073165 5.078428 2.793470 5.202556 6.524793 24 C 4.936654 5.495286 7.011506 5.345930 3.583926 25 C 5.612031 3.472841 4.080522 6.529460 6.168723 26 C 6.158894 6.674279 8.317519 6.586560 4.723121 27 C 5.213673 5.677164 6.993842 5.423901 4.118815 28 C 7.350134 7.783882 9.412268 7.668373 5.971498 29 C 6.574612 6.944575 8.260484 6.691012 5.503747 30 C 7.530688 7.903221 9.389213 7.715769 6.299608 31 C 8.911128 9.225549 10.690001 9.029066 7.717009 32 H 1.093918 2.827729 2.628512 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175104 2.618510 34 H 2.742824 1.089183 2.866754 4.223814 3.053040 35 H 2.164459 4.178688 3.549748 1.090386 2.748400 36 H 2.171207 4.246977 2.712804 1.092624 3.446396 37 H 2.164373 4.705784 4.022905 1.092559 2.726893 38 H 3.222264 2.418971 2.721286 3.771360 3.750359 39 H 3.737023 3.885830 2.128281 3.605530 4.927427 40 H 5.167456 5.066100 3.424094 5.669165 6.472901 41 H 5.614125 5.714869 3.422368 5.378895 7.016234 42 H 4.981464 2.865658 3.744823 6.269344 5.554740 43 H 4.951057 5.404345 7.173263 5.815712 3.496371 44 H 6.468619 4.455866 4.879403 7.253562 7.021092 45 H 6.341201 6.895794 8.601041 6.865361 4.848990 46 H 4.563308 5.029569 6.129358 4.699319 3.712497 47 H 8.288475 8.711121 10.405272 8.628050 6.867636 48 H 7.039485 7.344122 8.494932 7.041096 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623093 6.790907 0.000000 19 C 1.383653 2.782481 7.984790 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490668 4.159613 6.817191 4.214673 4.792348 22 C 6.646158 7.273233 1.367401 8.000506 8.541750 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890266 7.761990 1.475671 9.244397 9.134919 25 C 4.665151 4.190949 7.298564 5.279285 4.852605 26 C 9.114725 9.126650 2.510810 10.480561 10.494043 27 C 8.058015 7.516594 2.481969 9.365516 8.895331 28 C 10.301096 10.112687 3.780917 11.659900 11.493283 29 C 9.374961 8.680459 3.761655 10.664432 10.047841 30 C 10.420019 9.915774 4.270280 11.745820 11.293782 31 C 11.766753 11.134308 5.706053 13.077622 12.501996 32 H 2.754564 3.834598 4.311216 3.979141 4.803560 33 H 4.136550 4.474143 3.595194 5.461183 5.726720 34 H 2.925500 4.168560 4.665014 4.208026 5.167777 35 H 4.584864 3.832179 4.099938 5.608381 4.993971 36 H 3.407951 2.989437 5.353597 4.192855 3.844918 37 H 4.580525 4.618213 4.323670 5.546496 5.574702 38 H 4.000043 2.889823 4.899360 5.051124 4.203149 39 H 3.348824 1.083062 6.578938 3.865485 2.147319 40 H 2.151812 3.864815 8.640061 1.082384 3.408773 41 H 3.838000 2.163554 8.897077 3.398392 1.083083 42 H 3.387762 4.640396 7.064517 4.038731 5.153877 43 H 7.562219 8.310134 2.211255 8.906079 9.565532 44 H 5.550373 4.731335 8.028776 6.046986 5.284398 45 H 9.255528 9.529867 2.741096 10.621639 10.869817 46 H 7.277452 6.543041 2.667870 8.542934 7.913560 47 H 11.242517 11.148999 4.656681 12.608919 12.527320 48 H 9.698934 8.749929 4.629152 10.934646 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866295 0.000000 23 C 4.793833 8.835343 0.000000 24 C 7.815495 2.539695 9.776172 0.000000 25 C 2.088440 7.703352 5.338590 7.996077 0.000000 26 C 8.937100 3.036215 11.083955 1.399895 9.193753 27 C 7.882822 3.763269 9.709790 1.399801 7.701592 28 C 9.963230 4.416396 12.180086 2.421224 10.007214 29 C 9.026151 4.946945 10.938705 2.420743 8.650862 30 C 10.005017 5.212044 12.116559 2.794831 9.762512 31 C 11.234686 6.624041 13.387478 4.230629 10.839684 32 H 4.831032 4.224207 4.836034 5.693069 5.969552 33 H 3.243690 3.828585 6.113494 4.583674 3.882216 34 H 2.647355 4.487323 5.156662 5.919478 4.135011 35 H 6.336104 4.873693 5.751267 4.903364 6.507531 36 H 6.022390 5.793518 4.350112 6.404967 6.493065 37 H 6.910324 4.663015 5.961836 5.391777 7.550936 38 H 3.710504 5.645996 5.099913 5.567270 3.194690 39 H 4.616720 7.252125 3.371122 7.379537 4.215816 40 H 4.696458 8.505532 2.160668 9.964090 6.000985 41 H 5.604508 9.412642 2.142998 9.806293 5.337791 42 H 1.080399 6.908998 4.871756 8.183087 3.147900 43 H 7.603192 1.079780 9.804553 2.944165 8.505564 44 H 3.132249 8.544233 5.901743 8.590496 1.080246 45 H 9.154294 2.749591 11.339720 2.161278 9.635714 46 H 7.196473 4.020896 8.792429 2.144873 6.898328 47 H 10.862812 5.081891 13.177282 3.404603 10.968138 48 H 9.294855 5.885239 11.078796 3.404178 8.681297 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807298 6.140263 8.074901 7.518572 8.387756 33 H 5.724525 4.787430 6.794017 6.022720 6.923345 34 H 6.984809 6.322443 8.189290 7.630306 8.475137 35 H 6.201060 4.735823 7.148504 5.915670 7.027971 36 H 7.666701 6.401589 8.731066 7.638423 8.720959 37 H 6.497554 5.640488 7.608574 6.886961 7.780758 38 H 6.924814 5.149661 7.760966 6.221452 7.457372 39 H 8.772280 6.956584 9.650656 8.027892 9.321815 40 H 11.142436 10.192716 12.370512 11.518830 12.544968 41 H 11.187983 9.439866 12.114743 10.513998 11.810258 42 H 9.236933 8.416994 10.346110 9.618794 10.521018 43 H 2.934378 4.300236 4.263923 5.301907 5.288476 44 H 9.791081 8.146025 10.496832 8.975574 10.125442 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236332 3.322804 0.000000 34 H 9.838699 2.599359 1.779409 0.000000 35 H 8.276798 3.058763 4.259725 4.719457 0.000000 36 H 10.007186 2.497069 4.737580 4.538243 1.776550 37 H 9.099225 2.478858 4.892903 4.857140 1.774753 38 H 8.622220 4.034568 2.556319 3.475373 3.465764 39 H 10.471532 4.284511 4.507676 4.623013 3.500554 40 H 13.903420 4.514611 6.141095 4.682127 6.489120 41 H 12.955069 5.776756 6.575480 6.169363 5.545305 42 H 11.799466 4.751293 3.639659 2.544305 6.733430 43 H 6.629436 5.160917 4.660302 5.261511 5.932037 44 H 11.106808 6.907164 4.771394 5.186527 7.116379 45 H 4.584849 6.835915 5.985251 7.040326 6.638590 46 H 4.601287 5.572674 4.241895 5.787906 3.924641 47 H 2.673355 8.952498 7.710905 9.048733 8.151727 48 H 2.675252 8.048000 6.473029 8.134669 6.157093 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968874 4.807082 0.000000 39 H 3.112128 4.660649 2.414696 0.000000 40 H 5.009917 6.209492 6.026401 4.947787 0.000000 41 H 4.499238 6.267764 4.753820 2.497873 4.296041 42 H 6.248813 7.041073 4.525602 5.267610 4.288022 43 H 6.833543 5.631237 6.633609 8.310240 9.343352 44 H 7.179921 8.307795 3.719948 4.594408 6.798911 45 H 7.953372 6.666528 7.480554 9.285834 11.195876 46 H 5.599778 5.074431 4.191318 5.927643 9.422281 47 H 9.703200 8.499262 8.807767 10.712412 13.282482 48 H 7.902976 7.329425 6.275498 7.992190 11.846265 41 42 43 44 45 41 H 0.000000 42 H 6.055948 0.000000 43 H 10.455583 7.578021 0.000000 44 H 5.571986 4.163240 9.349227 0.000000 45 H 11.632936 9.331791 2.300119 10.314463 0.000000 46 H 8.414619 7.799056 4.763045 7.313912 4.292612 47 H 13.168801 11.199442 4.723377 11.467316 2.457635 48 H 10.448749 9.981369 6.318030 8.882831 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832964 0.0629149 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7540672585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7118929985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2979 209. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000133 -0.000001721 -0.000000981 2 9 0.000000140 -0.000001258 -0.000000319 3 9 0.000000009 0.000000844 -0.000000302 4 8 -0.000000193 0.000000725 0.000000162 5 7 0.000000027 -0.000000314 0.000001813 6 7 -0.000000074 -0.000000263 -0.000000771 7 7 0.000000020 0.000000434 0.000001812 8 7 0.000000164 -0.000000460 0.000002779 9 7 0.000000089 0.000001083 0.000000301 10 6 0.000000225 0.000000088 -0.000000200 11 6 0.000000158 -0.000000436 -0.000000858 12 6 0.000000005 -0.000000741 0.000000717 13 6 0.000000055 0.000000231 0.000000023 14 6 -0.000000065 0.000000630 -0.000001573 15 6 -0.000000104 -0.000000470 -0.000001027 16 6 0.000000005 -0.000000331 -0.000000423 17 6 -0.000000299 0.000001198 -0.000000182 18 6 0.000000233 -0.000000532 -0.000000549 19 6 -0.000000133 -0.000000207 -0.000000396 20 6 0.000000083 0.000001381 -0.000000012 21 6 -0.000000318 -0.000000877 0.000001753 22 6 0.000000055 -0.000001659 -0.000001017 23 6 -0.000000090 0.000000708 -0.000000171 24 6 -0.000000027 -0.000000327 -0.000000425 25 6 -0.000000055 0.000000221 0.000002484 26 6 -0.000000005 -0.000000817 -0.000000583 27 6 0.000000039 0.000000531 -0.000000125 28 6 0.000000146 -0.000000367 -0.000000521 29 6 0.000000037 0.000000927 0.000000090 30 6 0.000000043 0.000000417 -0.000000052 31 6 -0.000000438 0.000000750 0.000000399 32 1 0.000000027 -0.000000664 -0.000001212 33 1 0.000000050 -0.000000711 0.000000789 34 1 0.000000086 -0.000001333 0.000000457 35 1 -0.000000083 0.000001084 -0.000001384 36 1 -0.000000076 0.000000877 -0.000001691 37 1 -0.000000031 0.000000354 -0.000002258 38 1 0.000000012 0.000000932 0.000000904 39 1 -0.000000058 0.000001679 0.000000204 40 1 0.000000061 -0.000000722 -0.000000494 41 1 -0.000000119 0.000002022 0.000000095 42 1 0.000000177 -0.000001530 0.000001567 43 1 0.000000160 -0.000002237 -0.000000934 44 1 -0.000000028 0.000000762 0.000003145 45 1 0.000000101 -0.000001463 -0.000000931 46 1 -0.000000045 0.000000883 -0.000000017 47 1 0.000000010 -0.000000828 -0.000000509 48 1 -0.000000107 0.000001506 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000000866 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 0.000000080 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= -3.18D-12 DEPred=-2.29D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.13333974D-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= 3.14411416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 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-0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13927 -0.00000 0.00000 -0.00001 -0.00001 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00001 0.00001 3.12239 D5 -2.82996 -0.00000 0.00000 0.00001 0.00001 -2.82995 D6 -0.74461 -0.00000 0.00000 0.00001 0.00001 -0.74460 D7 1.37090 0.00000 0.00000 0.00001 0.00001 1.37092 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 -0.00000 0.00000 -0.00001 -0.00001 -1.03267 D11 1.05084 0.00000 0.00000 -0.00001 -0.00001 1.05083 D12 3.11659 -0.00000 0.00000 -0.00001 -0.00001 3.11658 D13 1.96419 -0.00000 0.00000 -0.00001 -0.00001 1.96418 D14 -2.23550 0.00000 0.00000 -0.00001 -0.00001 -2.23551 D15 -0.16974 -0.00000 0.00000 -0.00001 -0.00001 -0.16975 D16 -0.01783 -0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 -0.00000 0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 -0.00000 0.00000 0.00000 0.00000 0.11945 D20 -0.00581 0.00000 0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00001 0.00001 3.14057 D22 0.00110 -0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 -0.00000 0.00000 -0.00001 -0.00001 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90485 -0.00000 0.00000 -0.00001 -0.00001 -0.90486 D31 1.26216 -0.00000 0.00000 -0.00001 -0.00001 1.26215 D32 -2.97463 0.00000 0.00000 -0.00001 -0.00001 -2.97464 D33 -2.97528 -0.00000 0.00000 -0.00001 -0.00001 -2.97529 D34 -0.80826 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D35 1.23813 -0.00000 0.00000 -0.00001 -0.00001 1.23812 D36 1.19095 -0.00000 0.00000 -0.00001 -0.00001 1.19094 D37 -2.92522 -0.00000 0.00000 -0.00001 -0.00001 -2.92523 D38 -0.87883 -0.00000 0.00000 -0.00001 -0.00001 -0.87884 D39 1.23647 -0.00000 0.00000 -0.00001 -0.00001 1.23647 D40 -0.84735 -0.00000 0.00000 -0.00000 -0.00000 -0.84736 D41 -2.95359 0.00000 0.00000 -0.00000 -0.00000 -2.95360 D42 -2.99251 0.00000 0.00000 -0.00000 -0.00000 -2.99251 D43 1.20685 0.00000 0.00000 -0.00000 -0.00000 1.20685 D44 -0.89938 0.00000 0.00000 -0.00000 -0.00000 -0.89939 D45 -0.88365 -0.00000 0.00000 -0.00001 -0.00001 -0.88366 D46 -2.96748 -0.00000 0.00000 -0.00001 -0.00001 -2.96748 D47 1.20947 -0.00000 0.00000 -0.00000 -0.00000 1.20946 D48 -3.05923 -0.00000 0.00000 -0.00001 -0.00001 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00000 -0.00000 0.07891 D50 1.16216 -0.00000 0.00000 -0.00001 -0.00001 1.16215 D51 -1.98289 -0.00000 0.00000 -0.00000 -0.00000 -1.98289 D52 -0.95618 0.00000 0.00000 -0.00001 -0.00001 -0.95619 D53 2.18196 0.00000 0.00000 -0.00000 -0.00000 2.18195 D54 1.11775 0.00000 0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 -0.00000 0.00000 -0.00000 -0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92872 -0.00000 0.00000 -0.00000 -0.00000 1.92871 D64 -1.21799 -0.00000 0.00000 -0.00001 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-3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12284 -0.00000 0.00000 -0.00001 -0.00001 -3.12285 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13061 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93289 0.00000 0.00000 -0.00000 -0.00000 -2.93289 D90 0.21054 -0.00000 0.00000 -0.00001 -0.00001 0.21053 D91 0.22429 -0.00000 0.00000 -0.00001 -0.00001 0.22428 D92 -2.91547 -0.00000 0.00000 -0.00001 -0.00001 -2.91548 D93 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00001 -0.00001 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00001 0.00001 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000028 0.000004 NO Predicted change in Energy=-1.903642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717601 2.594867 2 9 0 -3.548885 -0.960049 1.777149 3 9 0 -6.994217 -0.946776 -1.385128 4 8 0 -0.814731 0.224320 -1.276507 5 7 0 -2.100893 2.015152 0.698648 6 7 0 1.550641 -1.061465 0.252433 7 7 0 -1.835309 2.723429 -0.423126 8 7 0 -3.641103 3.568943 0.632045 9 7 0 8.615203 1.016028 -1.665439 10 6 0 -1.510279 -0.227869 -0.142808 11 6 0 -0.881168 -1.590434 0.278641 12 6 0 -1.349929 0.812077 0.993761 13 6 0 -2.997593 -0.431981 -0.467432 14 6 0 -0.814177 -2.562926 -0.903283 15 6 0 0.483996 -1.421569 0.894142 16 6 0 -3.942758 -0.784147 0.493866 17 6 0 -3.470352 -0.264288 -1.768848 18 6 0 2.651109 -0.991325 1.079927 19 6 0 -5.287148 -0.962659 0.219552 20 6 0 -4.810681 -0.434009 -2.097301 21 6 0 -3.184562 2.525717 1.303049 22 6 0 2.406356 -1.310047 2.386945 23 6 0 -5.698077 -0.780115 -1.091665 24 6 0 3.944752 -0.575510 0.504435 25 6 0 -2.785557 3.642720 -0.415870 26 6 0 5.143235 -0.716543 1.213982 27 6 0 3.977271 -0.024062 -0.781757 28 6 0 6.345935 -0.307036 0.661186 29 6 0 5.175255 0.386856 -1.344811 30 6 0 6.365636 0.248597 -0.623064 31 6 0 7.609863 0.672970 -1.200406 32 1 0 -1.538171 -2.008875 1.046697 33 1 0 -0.293300 1.071684 1.084132 34 1 0 -1.708875 0.423953 1.946041 35 1 0 -0.148196 -2.172064 -1.673113 36 1 0 -1.807155 -2.710110 -1.334745 37 1 0 -0.434982 -3.531413 -0.568726 38 1 0 -0.996048 1.174838 -1.371527 39 1 0 -2.754129 -0.000367 -2.537218 40 1 0 -5.985246 -1.232233 1.001565 41 1 0 -5.166317 -0.301483 -3.111711 42 1 0 -3.592555 2.113104 2.214397 43 1 0 3.089864 -1.315497 3.222835 44 1 0 -2.856058 4.391355 -1.191438 45 1 0 5.145772 -1.161729 2.202970 46 1 0 3.049070 0.078166 -1.331577 47 1 0 7.270710 -0.420678 1.215321 48 1 0 5.193834 0.815766 -2.340310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605629 4.266514 6.290415 0.000000 5 N 5.066114 3.480181 6.087673 2.960157 0.000000 6 N 2.560480 5.323553 8.701113 3.096108 4.795663 7 N 5.960106 4.620126 6.403920 2.831145 1.352985 8 N 7.148119 4.672423 5.975290 4.776762 2.188824 9 N 9.352005 12.795364 15.734840 9.471100 11.019159 10 C 3.850978 2.894519 5.668665 1.404825 2.467391 11 C 2.836695 3.124041 6.368030 2.390864 3.829410 12 C 3.657734 2.930791 6.372650 2.405413 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855218 14 C 3.924682 4.151212 6.406014 2.812123 5.018029 15 C 1.746906 4.154134 7.832252 3.017840 4.304755 16 C 5.227051 1.353844 3.587265 3.733066 3.357153 17 C 6.243282 3.614463 3.609800 2.744715 3.627644 18 C 2.535912 6.239153 9.955441 4.363785 5.636116 19 C 6.532834 2.334024 2.342933 4.863088 4.387381 20 C 7.389346 4.108552 2.353285 4.132156 4.599855 21 C 5.930220 3.536674 5.813603 4.191257 1.341758 22 C 1.716892 5.996604 10.135644 5.113762 5.850008 23 C 7.487795 3.589080 1.339357 4.989001 4.894739 24 C 3.983820 7.610669 11.107175 5.144333 6.580203 25 C 7.092863 5.155335 6.302044 4.038603 2.088036 26 C 4.711249 8.713748 12.414754 6.525727 7.759196 27 C 4.967388 8.004193 11.026741 4.823873 6.579823 28 C 6.084897 9.978941 13.511341 7.437212 8.760301 29 C 6.286412 9.363301 12.242396 5.992580 7.731067 30 C 6.763060 10.272272 13.434855 7.210079 8.749271 31 C 8.194840 11.664058 14.694791 8.436875 9.985322 32 H 2.779296 2.382555 6.067147 3.302696 4.078062 33 H 3.339782 3.899621 7.421167 2.561743 2.075120 34 H 3.325796 2.308598 6.396126 3.350248 2.059509 35 H 4.385400 4.993794 6.960767 2.518774 5.193367 36 H 4.793108 3.972433 5.478823 3.098253 5.152579 37 H 3.834852 4.670272 7.097212 3.840663 5.928396 38 H 5.210814 4.581362 6.362347 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324036 3.867798 40 H 6.939640 2.571278 2.606878 5.834842 5.072027 41 H 8.342155 5.191410 2.595902 4.751920 5.411327 42 H 5.804335 3.104410 5.821576 4.844607 2.128883 43 H 2.454333 6.803627 11.093150 6.153127 6.663985 44 H 8.041783 6.158737 6.757035 4.640952 3.128745 45 H 4.446546 8.707414 12.660964 7.039566 8.054174 46 H 4.890842 7.367162 10.095593 3.866956 5.864797 47 H 6.788565 10.847590 14.509557 8.485256 9.696760 48 H 7.106885 9.825585 12.351823 6.130607 7.992924 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609352 10.661696 12.728427 0.000000 10 C 3.196925 2.982346 4.422284 10.314605 0.000000 11 C 2.488813 4.473508 5.861852 10.037637 1.558840 12 C 3.531718 2.428256 3.602864 10.315852 1.548868 13 C 4.647676 3.362957 4.198851 11.763885 1.535951 14 C 3.030253 5.405443 6.924490 10.114495 2.552522 15 C 1.295839 4.929034 6.479996 8.866221 2.545057 16 C 5.505691 4.193484 4.365717 12.868785 2.575220 17 C 5.470963 3.662075 4.526269 12.153623 2.547002 18 C 1.378657 6.015522 7.783866 6.865633 4.403986 19 C 6.838582 5.090725 4.838908 14.168407 3.864707 20 C 6.810387 4.650281 4.984061 13.510865 3.841248 21 C 6.032729 2.199831 1.321740 12.260731 3.532133 22 C 2.313047 6.492854 7.965926 7.770600 4.786522 23 C 7.377647 5.257637 5.110443 14.436944 4.329314 24 C 2.455896 6.719559 8.645113 5.390219 5.504284 25 C 6.432620 1.322165 1.354816 11.765979 4.084405 26 C 3.735007 7.950698 9.791253 4.831918 6.808005 27 C 2.834482 6.439208 8.540968 4.834573 5.528381 28 C 4.871456 8.791598 10.712842 3.509026 7.897643 29 C 4.217421 7.446951 9.579238 3.511681 6.820488 30 C 5.066254 8.568562 10.617665 2.595391 7.904916 31 C 6.467857 9.696382 11.761326 1.159592 9.225346 32 H 3.327041 4.964209 5.975476 10.936029 2.141887 33 H 2.939756 2.716225 4.201008 9.323340 2.162234 34 H 3.962225 3.304017 3.918041 10.953536 2.197181 35 H 2.797715 5.326788 7.104458 9.325297 2.824358 36 H 4.063491 5.509554 6.830676 11.073347 2.769543 37 H 3.273782 6.411331 7.882647 10.187633 3.500153 38 H 3.758181 2.000490 4.091743 9.617056 1.934366 39 H 5.238237 3.568288 4.854990 11.447915 2.707789 40 H 7.574956 5.907536 5.355637 15.011353 4.726909 41 H 7.550667 5.241584 5.596623 13.919693 4.710246 42 H 6.354499 3.227528 2.150735 12.856363 3.920771 43 H 3.355149 7.339160 8.710675 7.736964 5.802741 44 H 7.158003 2.101002 2.148895 11.966927 4.924224 45 H 4.091407 8.409894 10.102289 5.634197 7.118833 46 H 2.460311 5.628486 7.797419 5.654457 4.721704 47 H 5.835833 9.771872 11.632925 3.488634 8.887488 48 H 4.849656 7.531508 9.719619 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493730 0.000000 16 C 3.173288 3.085546 1.393359 3.860583 4.490287 17 C 3.557351 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389532 5.883453 4.290835 2.217207 19 C 4.450871 4.387571 2.448597 4.881504 5.828531 20 C 4.735345 4.804601 2.437983 4.682949 6.160974 21 C 4.826773 2.529446 3.452179 6.031659 5.404312 22 C 3.915530 4.533658 6.174232 4.771493 2.436466 23 C 5.073162 5.078432 2.793471 5.202536 6.524793 24 C 4.936654 5.495315 7.011511 5.345924 3.583926 25 C 5.612036 3.472841 4.080540 6.529468 6.168722 26 C 6.158894 6.674305 8.317524 6.586555 4.723121 27 C 5.213674 5.677205 6.993850 5.423890 4.118815 28 C 7.350134 7.783916 9.412275 7.668364 5.971498 29 C 6.574612 6.944621 8.260493 6.690998 5.503747 30 C 7.530688 7.903263 9.389221 7.715757 6.299608 31 C 8.911127 9.225595 10.690010 9.029051 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175108 2.618511 34 H 2.742824 1.089183 2.866752 4.223812 3.053052 35 H 2.164460 4.178694 3.549736 1.090386 2.748402 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418970 2.721293 3.771367 3.750349 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066106 3.424095 5.669140 6.472904 41 H 5.614124 5.714870 3.422368 5.378885 7.016230 42 H 4.981463 2.865658 3.744815 6.269336 5.554751 43 H 4.951057 5.404360 7.173270 5.815709 3.496371 44 H 6.468626 4.455867 4.879425 7.253574 7.021089 45 H 6.341201 6.895812 8.601045 6.865359 4.848990 46 H 4.563309 5.029613 6.129366 4.699307 3.712498 47 H 8.288474 8.711153 10.405279 8.628042 6.867636 48 H 7.039485 7.344173 8.494941 7.041080 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490679 4.159610 6.817215 4.214689 4.792350 22 C 6.646170 7.273234 1.367401 8.000517 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761987 1.475671 9.244405 9.134914 25 C 4.665178 4.190967 7.298570 5.279321 4.852633 26 C 9.114736 9.126647 2.510810 10.480570 10.494039 27 C 8.058028 7.516591 2.481969 9.365524 8.895325 28 C 10.301109 10.112684 3.780917 11.659910 11.493278 29 C 9.374975 8.680456 3.761655 10.664441 10.047834 30 C 10.420033 9.915772 4.270280 11.745829 11.293776 31 C 11.766767 11.134305 5.706053 13.077632 12.501989 32 H 2.754564 3.834605 4.311216 3.979141 4.803566 33 H 4.136553 4.474145 3.595215 5.461187 5.726722 34 H 2.925501 4.168558 4.665044 4.208027 5.167776 35 H 4.584847 3.832166 4.099937 5.608357 4.993950 36 H 3.407925 2.989434 5.353595 4.192825 3.844905 37 H 4.580509 4.618210 4.323663 5.546476 5.574692 38 H 4.000051 2.889831 4.899351 5.051135 4.203160 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387762 4.640384 7.064548 4.038734 5.153867 43 H 7.562234 8.310136 2.211255 8.906095 9.565535 44 H 5.550404 4.731361 8.028775 6.047029 5.284437 45 H 9.255539 9.529865 2.741096 10.621648 10.869814 46 H 7.277464 6.543038 2.667870 8.542941 7.913554 47 H 11.242530 11.148997 4.656681 12.608929 12.527315 48 H 9.698948 8.749926 4.629152 10.934655 10.085202 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793844 8.835349 0.000000 24 C 7.815530 2.539695 9.776173 0.000000 25 C 2.088441 7.703353 5.338627 7.996093 0.000000 26 C 8.937135 3.036214 11.083957 1.399895 9.193766 27 C 7.882870 3.763271 9.709790 1.399801 7.701624 28 C 9.963275 4.416397 12.180087 2.421224 10.007236 29 C 9.026208 4.946947 10.938704 2.420743 8.650903 30 C 10.005071 5.212045 12.116559 2.794831 9.762547 31 C 11.234749 6.624042 13.387478 4.230629 10.839727 32 H 4.831030 4.224207 4.836038 5.693069 5.969556 33 H 3.243691 3.828591 6.113499 4.583709 3.882213 34 H 2.647357 4.487347 5.156662 5.919516 4.135012 35 H 6.336104 4.873693 5.751242 4.903359 6.507538 36 H 6.022383 5.793516 4.350086 6.404962 6.493077 37 H 6.910323 4.663011 5.961818 5.391764 7.550944 38 H 3.710502 5.645983 5.099925 5.567267 3.194694 39 H 4.616712 7.252121 3.371122 7.379529 4.215826 40 H 4.696479 8.505547 2.160668 9.964100 6.001024 41 H 5.604509 9.412641 2.142998 9.806283 5.337819 42 H 1.080399 6.909028 4.871754 8.183130 3.147900 43 H 7.603218 1.079780 9.804563 2.944166 8.505567 44 H 3.132249 8.544227 5.901791 8.590504 1.080246 45 H 9.154320 2.749590 11.339723 2.161278 9.635717 46 H 7.196521 4.020898 8.792428 2.144873 6.898365 47 H 10.862856 5.081891 13.177284 3.404603 10.968158 48 H 9.294919 5.885241 11.078794 3.404178 8.681349 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387755 33 H 5.724555 4.787481 6.794056 6.022777 6.923396 34 H 6.984845 6.322489 8.189333 7.630356 8.475186 35 H 6.201057 4.735811 7.148498 5.915656 7.027959 36 H 7.666697 6.401580 8.731058 7.638412 8.720948 37 H 6.497542 5.640468 7.608557 6.886937 7.780735 38 H 6.924809 5.149669 7.760966 6.221464 7.457380 39 H 8.772273 6.956576 9.650648 8.027883 9.321806 40 H 11.142448 10.192726 12.370525 11.518842 12.544981 41 H 11.187974 9.439855 12.114732 10.513984 11.810245 42 H 9.236978 8.417047 10.346165 9.618856 10.521080 43 H 2.934377 4.300239 4.263923 5.301910 5.288479 44 H 9.791085 8.146050 10.496845 8.975607 10.125469 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236387 3.322793 0.000000 34 H 9.838751 2.599349 1.779409 0.000000 35 H 8.276784 3.058763 4.259737 4.719461 0.000000 36 H 10.007172 2.497068 4.737582 4.538234 1.776550 37 H 9.099198 2.478858 4.892905 4.857137 1.774753 38 H 8.622231 4.034567 2.556317 3.475372 3.465770 39 H 10.471522 4.284519 4.507676 4.623010 3.500548 40 H 13.903434 4.514609 6.141099 4.682129 6.489094 41 H 12.955055 5.776763 6.575483 6.169361 5.545284 42 H 11.799536 4.751287 3.639662 2.544306 6.733425 43 H 6.629438 5.160916 4.660309 5.261539 5.932036 44 H 11.106844 6.907172 4.771390 5.186529 7.116390 45 H 4.584848 6.835914 5.985269 7.040355 6.638592 46 H 4.601286 5.572675 4.241952 5.787952 3.924627 47 H 2.673355 8.952496 7.710940 9.048774 8.151721 48 H 2.675252 8.048000 6.473093 8.134723 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112139 4.660653 2.414702 0.000000 40 H 5.009882 6.209467 6.026413 4.947787 0.000000 41 H 4.499229 6.267755 4.753831 2.497872 4.296042 42 H 6.248797 7.041066 4.525599 5.267596 4.288031 43 H 6.833540 5.631231 6.633597 8.310237 9.343372 44 H 7.179940 8.307806 3.719953 4.594425 6.798957 45 H 7.953371 6.666523 7.480544 9.285827 11.195888 46 H 5.599769 5.074409 4.191332 5.927635 9.422291 47 H 9.703193 8.499246 8.807766 10.712404 13.282495 48 H 7.902962 7.329397 6.275517 7.992181 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055938 0.000000 43 H 10.455583 7.578059 0.000000 44 H 5.572027 4.163240 9.349222 0.000000 45 H 11.632929 9.331829 2.300115 10.314457 0.000000 46 H 8.414606 7.799108 4.763048 7.313943 4.292613 47 H 13.168791 11.199497 4.723376 11.467326 2.457635 48 H 10.448734 9.981436 6.318034 8.882877 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520913743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099171753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000049 -0.000001838 -0.000001172 2 9 0.000000040 -0.000001165 -0.000000595 3 9 -0.000000136 0.000000918 -0.000000271 4 8 0.000000003 0.000000993 0.000000304 5 7 0.000000117 -0.000000576 0.000001013 6 7 0.000000055 0.000000003 -0.000000535 7 7 -0.000000180 0.000000091 0.000001992 8 7 -0.000000266 -0.000000379 0.000002517 9 7 -0.000000047 0.000001201 0.000000413 10 6 -0.000000205 0.000000109 0.000000104 11 6 -0.000000058 -0.000000040 -0.000000923 12 6 0.000000059 -0.000000630 0.000000594 13 6 -0.000000093 0.000000355 -0.000000213 14 6 0.000000006 0.000000535 -0.000001633 15 6 0.000000261 -0.000000778 -0.000000931 16 6 0.000000153 -0.000000363 -0.000000079 17 6 0.000000031 0.000001082 0.000000098 18 6 -0.000000087 -0.000000963 -0.000000928 19 6 0.000000083 -0.000000151 -0.000000285 20 6 -0.000000103 0.000001377 -0.000000037 21 6 0.000000289 -0.000000819 0.000002138 22 6 0.000000144 -0.000001496 -0.000000865 23 6 -0.000000015 0.000000699 -0.000000369 24 6 0.000000012 -0.000000379 -0.000000522 25 6 0.000000312 0.000000045 0.000002697 26 6 0.000000106 -0.000000799 -0.000000635 27 6 -0.000000057 0.000000505 -0.000000117 28 6 0.000000001 -0.000000462 -0.000000406 29 6 -0.000000037 0.000000881 0.000000175 30 6 0.000000075 0.000000472 -0.000000086 31 6 -0.000000187 0.000000690 0.000000247 32 1 0.000000017 -0.000000734 -0.000001199 33 1 0.000000019 -0.000000755 0.000000795 34 1 0.000000064 -0.000001332 0.000000410 35 1 -0.000000048 0.000001112 -0.000001367 36 1 -0.000000023 0.000000878 -0.000001640 37 1 -0.000000011 0.000000384 -0.000002265 38 1 -0.000000083 0.000000894 0.000000881 39 1 -0.000000155 0.000001635 0.000000205 40 1 0.000000008 -0.000000668 -0.000000494 41 1 -0.000000135 0.000002044 0.000000081 42 1 0.000000026 -0.000001483 0.000001732 43 1 0.000000126 -0.000002085 -0.000000903 44 1 -0.000000123 0.000000769 0.000003066 45 1 0.000000093 -0.000001474 -0.000000924 46 1 -0.000000031 0.000000892 0.000000028 47 1 0.000000038 -0.000000798 -0.000000517 48 1 -0.000000109 0.000001602 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000096 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= -5.91D-12 DEPred=-1.90D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.87800186D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93314 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 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0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.361696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751541 -1.717642 2.594849 2 9 0 -3.548865 -0.960003 1.777163 3 9 0 -6.994236 -0.946734 -1.385072 4 8 0 -0.814733 0.224294 -1.276537 5 7 0 -2.100866 2.015144 0.698620 6 7 0 1.550638 -1.061480 0.252424 7 7 0 -1.835322 2.723396 -0.423179 8 7 0 -3.641072 3.568941 0.632044 9 7 0 8.615192 1.016102 -1.665384 10 6 0 -1.510273 -0.227882 -0.142828 11 6 0 -0.881171 -1.590450 0.278623 12 6 0 -1.349898 0.812072 0.993730 13 6 0 -2.997593 -0.431981 -0.467433 14 6 0 -0.814184 -2.562944 -0.903300 15 6 0 0.483992 -1.421595 0.894128 16 6 0 -3.942752 -0.784117 0.493882 17 6 0 -3.470364 -0.264307 -1.768846 18 6 0 2.651104 -0.991347 1.079921 19 6 0 -5.287147 -0.962615 0.219588 20 6 0 -4.810699 -0.434015 -2.097281 21 6 0 -3.184507 2.525729 1.303055 22 6 0 2.406348 -1.310078 2.386937 23 6 0 -5.698089 -0.780088 -1.091628 24 6 0 3.944747 -0.575518 0.504439 25 6 0 -2.785566 3.642691 -0.415906 26 6 0 5.143229 -0.716564 1.213984 27 6 0 3.977264 -0.024037 -0.781739 28 6 0 6.345928 -0.307038 0.661200 29 6 0 5.175247 0.386900 -1.344780 30 6 0 6.365628 0.248628 -0.623035 31 6 0 7.609854 0.673023 -1.200363 32 1 0 -1.538179 -2.008886 1.046678 33 1 0 -0.293266 1.071676 1.084076 34 1 0 -1.708827 0.423958 1.946021 35 1 0 -0.148196 -2.172088 -1.673127 36 1 0 -1.807160 -2.710120 -1.334766 37 1 0 -0.434998 -3.531434 -0.568740 38 1 0 -0.996062 1.174808 -1.371572 39 1 0 -2.754146 -0.000410 -2.537230 40 1 0 -5.985241 -1.232163 1.001613 41 1 0 -5.166346 -0.301502 -3.111689 42 1 0 -3.592467 2.113138 2.214427 43 1 0 3.089852 -1.315528 3.222830 44 1 0 -2.856095 4.391308 -1.191489 45 1 0 5.145766 -1.161777 2.202961 46 1 0 3.049063 0.078203 -1.331556 47 1 0 7.270702 -0.420691 1.215333 48 1 0 5.193826 0.815838 -2.340268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442536 0.000000 3 F 8.742490 4.676589 0.000000 4 O 4.605645 4.266512 6.290416 0.000000 5 N 5.066123 3.480151 6.087657 2.960157 0.000000 6 N 2.560480 5.323539 8.701117 3.096114 4.795643 7 N 5.960132 4.620082 6.403865 2.831136 1.352985 8 N 7.148119 4.672379 5.975265 4.776770 2.188824 9 N 9.352003 12.795328 15.734851 9.471096 11.019098 10 C 3.850983 2.894516 5.668665 1.404826 2.467388 11 C 2.836694 3.124049 6.368030 2.390864 3.829408 12 C 3.657743 2.930780 6.372649 2.405410 1.448594 13 C 5.008643 2.370847 4.132818 2.418724 2.855210 14 C 3.924676 4.151239 6.406035 2.812117 5.018026 15 C 1.746906 4.154125 7.832250 3.017851 4.304752 16 C 5.227037 1.353843 3.587265 3.733066 3.357130 17 C 6.243277 3.614462 3.609800 2.744718 3.627646 18 C 2.535911 6.239130 9.955438 4.363795 5.636098 19 C 6.532816 2.334025 2.342933 4.863088 4.387357 20 C 7.389337 4.108552 2.353286 4.132159 4.599852 21 C 5.930211 3.536646 5.813610 4.191268 1.341758 22 C 1.716892 5.996577 10.135632 5.113776 5.850000 23 C 7.487781 3.589080 1.339357 4.989002 4.894724 24 C 3.983820 7.610642 11.107177 5.144339 6.580172 25 C 7.092880 5.155285 6.301984 4.038602 2.088035 26 C 4.711249 8.713721 12.414754 6.525736 7.759172 27 C 4.967387 8.004164 11.026749 4.823872 6.579771 28 C 6.084896 9.978911 13.511344 7.437218 8.760266 29 C 6.286410 9.363270 12.242407 5.992576 7.731009 30 C 6.763058 10.272240 13.434863 7.210079 8.749221 31 C 8.194838 11.664024 14.694801 8.436873 9.985265 32 H 2.779294 2.382567 6.067135 3.302695 4.078061 33 H 3.339813 3.899617 7.421163 2.561734 2.075121 34 H 3.325784 2.308593 6.396133 3.350246 2.059509 35 H 4.385393 4.993817 6.960800 2.518770 5.193363 36 H 4.793104 3.972474 5.478851 3.098239 5.152576 37 H 3.834842 4.670298 7.097229 3.840659 5.928393 38 H 5.210843 4.581349 6.362328 0.972311 2.492479 39 H 6.448021 4.490700 4.494592 2.324040 3.867810 40 H 6.939620 2.571279 2.606877 5.834842 5.071999 41 H 8.342147 5.191410 2.595903 4.751923 5.411328 42 H 5.804310 3.104400 5.821619 4.844623 2.128884 43 H 2.454333 6.803596 11.093133 6.153141 6.663975 44 H 8.041807 6.158681 6.756950 4.640948 3.128744 45 H 4.446546 8.707389 12.660958 7.039577 8.054163 46 H 4.890841 7.367134 10.095604 3.866949 5.864736 47 H 6.788564 10.847560 14.509558 8.485263 9.696731 48 H 7.106883 9.825553 12.351838 6.130598 7.992853 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966977 2.255920 0.000000 9 N 7.609354 10.661669 12.728361 0.000000 10 C 3.196919 2.982331 4.422284 10.314588 0.000000 11 C 2.488813 4.473499 5.861849 10.037639 1.558840 12 C 3.531691 2.428256 3.602863 10.315791 1.548867 13 C 4.647674 3.362921 4.198844 11.763878 1.535951 14 C 3.030260 5.405426 6.924492 10.114518 2.552522 15 C 1.295840 4.929043 6.479991 8.866222 2.545058 16 C 5.505685 4.193437 4.365686 12.868768 2.575219 17 C 5.470968 3.662043 4.526279 12.153635 2.547002 18 C 1.378656 6.015533 7.783848 6.865633 4.403981 19 C 6.838579 5.090670 4.838872 14.168397 3.864706 20 C 6.810393 4.650240 4.984064 13.510883 3.841248 21 C 6.032703 2.199831 1.321740 12.260649 3.532140 22 C 2.313047 6.492875 7.965912 7.770597 4.786521 23 C 7.377649 5.257585 5.110423 14.436950 4.329314 24 C 2.455896 6.719561 8.645083 5.390218 5.504275 25 C 6.432617 1.322165 1.354816 11.765945 4.084395 26 C 3.735006 7.950711 9.791228 4.831917 6.807998 27 C 2.834483 6.439186 8.540920 4.834573 5.528366 28 C 4.871456 8.791602 10.712807 3.509025 7.897634 29 C 4.217423 7.446922 9.579181 3.511681 6.820472 30 C 5.066254 8.568547 10.617614 2.595390 7.904902 31 C 6.467858 9.696360 11.761266 1.159592 9.225331 32 H 3.327042 4.964199 5.975470 10.936031 2.141887 33 H 2.939725 2.716236 4.201008 9.323264 2.162233 34 H 3.962185 3.304016 3.918038 10.953459 2.197182 35 H 2.797720 5.326775 7.104464 9.325320 2.824359 36 H 4.063496 5.509526 6.830679 11.073368 2.769542 37 H 3.273795 6.411317 7.882646 10.187672 3.500153 38 H 3.758196 2.000482 4.091751 9.617054 1.934364 39 H 5.238245 3.568272 4.855017 11.447938 2.707789 40 H 7.574952 5.907479 5.355586 15.011337 4.726908 41 H 7.550676 5.241547 5.596635 13.919723 4.710247 42 H 6.354463 3.227529 2.150735 12.856258 3.920786 43 H 3.355149 7.339184 8.710657 7.736958 5.802739 44 H 7.158009 2.101002 2.148895 11.966914 4.924210 45 H 4.091405 8.409921 10.102276 5.634196 7.118830 46 H 2.460315 5.628447 7.797364 5.654458 4.721685 47 H 5.835832 9.771882 11.632893 3.488633 8.887480 48 H 4.849659 7.531462 9.719549 3.493039 7.131832 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908509 3.081925 0.000000 15 C 1.506993 2.891771 3.867120 2.493729 0.000000 16 C 3.173293 3.085541 1.393360 3.860606 4.490283 17 C 3.557345 3.645106 1.394742 3.617761 4.905882 18 C 3.671235 4.389506 5.883449 4.290839 2.217206 19 C 4.450875 4.387566 2.448596 4.881530 5.828526 20 C 4.735341 4.804605 2.437983 4.682955 6.160974 21 C 4.826774 2.529445 3.452190 6.031669 5.404301 22 C 3.915530 4.533644 6.174226 4.771494 2.436466 23 C 5.073162 5.078431 2.793470 5.202555 6.524790 24 C 4.936655 5.495277 7.011506 5.345934 3.583926 25 C 5.612028 3.472841 4.080511 6.529457 6.168727 26 C 6.158893 6.674274 8.317520 6.586560 4.723120 27 C 5.213675 5.677149 6.993844 5.423910 4.118816 28 C 7.350134 7.783876 9.412269 7.668374 5.971497 29 C 6.574614 6.944561 8.260486 6.691021 5.503748 30 C 7.530689 7.903210 9.389215 7.715774 6.299608 31 C 8.911128 9.225537 10.690003 9.029072 7.717009 32 H 1.093918 2.827730 2.628507 2.152571 2.111246 33 H 2.842763 1.091800 3.461438 4.175102 2.618512 34 H 2.742821 1.089183 2.866759 4.223813 3.053031 35 H 2.164459 4.178687 3.549752 1.090386 2.748400 36 H 2.171207 4.246977 2.712805 1.092624 3.446396 37 H 2.164373 4.705783 4.022905 1.092559 2.726893 38 H 3.222266 2.418973 2.721281 3.771359 3.750369 39 H 3.737016 3.885836 2.128281 3.605518 4.927426 40 H 5.167457 5.066099 3.424094 5.669172 6.472899 41 H 5.614119 5.714875 3.422368 5.378886 7.016231 42 H 4.981469 2.865658 3.744847 6.269356 5.554732 43 H 4.951057 5.404345 7.173262 5.815711 3.496371 44 H 6.468615 4.455866 4.879385 7.253556 7.021098 45 H 6.341199 6.895793 8.601041 6.865357 4.848988 46 H 4.563312 5.029550 6.129360 4.699333 3.712499 47 H 8.288474 8.711117 10.405274 8.628049 6.867635 48 H 7.039488 7.344105 8.494935 7.041109 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623090 6.790908 0.000000 19 C 1.383653 2.782481 7.984787 0.000000 20 C 2.755001 1.390384 8.129191 2.423695 0.000000 21 C 3.490670 4.159639 6.817182 4.214681 4.792376 22 C 6.646154 7.273233 1.367401 8.000500 8.541749 23 C 2.365390 2.384829 8.629558 1.386173 1.385123 24 C 7.890263 7.761994 1.475671 9.244395 9.134922 25 C 4.665129 4.190947 7.298574 5.279261 4.852599 26 C 9.114722 9.126653 2.510810 10.480558 10.494046 27 C 8.058014 7.516601 2.481969 9.365517 8.895338 28 C 10.301094 10.112692 3.780917 11.659898 11.493288 29 C 9.374960 8.680467 3.761655 10.664433 10.047850 30 C 10.420017 9.915782 4.270280 11.745820 11.293790 31 C 11.766751 11.134316 5.706052 13.077622 12.502005 32 H 2.754562 3.834589 4.311215 3.979136 4.803550 33 H 4.136550 4.474145 3.595190 5.461183 5.726722 34 H 2.925504 4.168568 4.664999 4.208031 5.167786 35 H 4.584872 3.832179 4.099939 5.608388 4.993971 36 H 3.407960 2.989426 5.353598 4.192863 3.844910 37 H 4.580529 4.618205 4.323673 5.546498 5.574693 38 H 4.000036 2.889819 4.899374 5.051116 4.203145 39 H 3.348824 1.083062 6.578941 3.865485 2.147319 40 H 2.151812 3.864815 8.640056 1.082384 3.408773 41 H 3.838000 2.163554 8.897078 3.398392 1.083083 42 H 3.387782 4.640434 7.064496 4.038760 5.153921 43 H 7.562213 8.310134 2.211255 8.906072 9.565530 44 H 5.550345 4.731323 8.028793 6.046953 5.284380 45 H 9.255524 9.529869 2.741095 10.621634 10.869817 46 H 7.277451 6.543048 2.667870 8.542936 7.913569 47 H 11.242514 11.149004 4.656681 12.608916 12.527324 48 H 9.698934 8.749939 4.629152 10.934649 10.085222 21 22 23 24 25 21 C 0.000000 22 C 6.866286 0.000000 23 C 4.793853 8.835338 0.000000 24 C 7.815483 2.539695 9.776173 0.000000 25 C 2.088440 7.703365 5.338573 7.996089 0.000000 26 C 8.937091 3.036214 11.083955 1.399895 9.193772 27 C 7.882807 3.763268 9.709795 1.399801 7.701598 28 C 9.963219 4.416396 12.180087 2.421224 10.007233 29 C 9.026135 4.946944 10.938711 2.420742 8.650869 30 C 10.005003 5.212043 12.116563 2.794831 9.762526 31 C 11.234671 6.624039 13.387483 4.230628 10.839698 32 H 4.831031 4.224206 4.836027 5.693069 5.969544 33 H 3.243686 3.828591 6.113496 4.583664 3.882220 34 H 2.647353 4.487310 5.156670 5.919460 4.135010 35 H 6.336113 4.873692 5.751271 4.903367 6.507533 36 H 6.022400 5.793517 4.350111 6.404970 6.493057 37 H 6.910328 4.663014 5.961832 5.391782 7.550933 38 H 3.710513 5.646011 5.099907 5.567284 3.194694 39 H 4.616749 7.252128 3.371122 7.379544 4.215825 40 H 4.696459 8.505525 2.160668 9.964086 6.000956 41 H 5.604542 9.412641 2.142998 9.806298 5.337792 42 H 1.080399 6.908976 4.871797 8.183063 3.147900 43 H 7.603182 1.079780 9.804548 2.944165 8.505579 44 H 3.132249 8.544252 5.901715 8.590517 1.080246 45 H 9.154287 2.749591 11.339718 2.161278 9.635736 46 H 7.196455 4.020895 8.792434 2.144873 6.898326 47 H 10.862803 5.081890 13.177283 3.404603 10.968161 48 H 9.294837 5.885237 11.078804 3.404178 8.681300 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140265 8.074900 7.518574 8.387757 33 H 5.724522 4.787409 6.794010 6.022699 6.923330 34 H 6.984794 6.322421 8.189273 7.630284 8.475117 35 H 6.201059 4.735833 7.148506 5.915681 7.027977 36 H 7.666701 6.401597 8.731067 7.638432 8.720964 37 H 6.497554 5.640502 7.608576 6.886976 7.780767 38 H 6.924831 5.149671 7.760982 6.221461 7.457385 39 H 8.772287 6.956594 9.650664 8.027903 9.321826 40 H 11.142432 10.192714 12.370508 11.518829 12.544966 41 H 11.187987 9.439876 12.114750 10.514011 11.810269 42 H 9.236909 8.416969 10.346085 9.618767 10.520990 43 H 2.934378 4.300235 4.263922 5.301905 5.288474 44 H 9.791111 8.146040 10.496864 8.975592 10.125468 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236316 3.322810 0.000000 34 H 9.838678 2.599360 1.779410 0.000000 35 H 8.276805 3.058763 4.259721 4.719455 0.000000 36 H 10.007191 2.497069 4.737579 4.538246 1.776550 37 H 9.099233 2.478857 4.892903 4.857137 1.774753 38 H 8.622232 4.034567 2.556319 3.475375 3.465765 39 H 10.471544 4.284501 4.507678 4.623020 3.500548 40 H 13.903418 4.514609 6.141095 4.682132 6.489129 41 H 12.955082 5.776744 6.575483 6.169372 5.545303 42 H 11.799437 4.751298 3.639652 2.544302 6.733443 43 H 6.629433 5.160916 4.660311 5.261499 5.932035 44 H 11.106836 6.907154 4.771399 5.186526 7.116380 45 H 4.584848 6.835913 5.985255 7.040314 6.638585 46 H 4.601286 5.572677 4.241867 5.787882 3.924658 47 H 2.673354 8.952496 7.710902 9.048717 8.151726 48 H 2.675252 8.048003 6.473003 8.134645 6.157107 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968866 4.807083 0.000000 39 H 3.112110 4.660636 2.414696 0.000000 40 H 5.009928 6.209497 6.026394 4.947787 0.000000 41 H 4.499224 6.267751 4.753816 2.497873 4.296041 42 H 6.248833 7.041081 4.525613 5.267648 4.288044 43 H 6.833542 5.631235 6.633626 8.310243 9.343344 44 H 7.179907 8.307789 3.719949 4.594409 6.798873 45 H 7.953368 6.666523 7.480572 9.285838 11.195870 46 H 5.599791 5.074450 4.191322 5.927653 9.422281 47 H 9.703199 8.499262 8.807786 10.712420 13.282477 48 H 7.902988 7.329443 6.275503 7.992203 11.846265 41 42 43 44 45 41 H 0.000000 42 H 6.055997 0.000000 43 H 10.455581 7.577996 0.000000 44 H 5.571974 4.163240 9.349250 0.000000 45 H 11.632937 9.331769 2.300120 10.314496 0.000000 46 H 8.414630 7.799031 4.763043 7.313918 4.292612 47 H 13.168808 11.199417 4.723376 11.467352 2.457635 48 H 10.448765 9.981342 6.318028 8.882843 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629149 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7542454002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7120711400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2804 2461. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000177 -0.000001593 -0.000000878 2 9 0.000000112 -0.000001257 -0.000000227 3 9 -0.000000021 0.000000864 -0.000000319 4 8 -0.000000276 0.000000552 0.000000121 5 7 0.000000044 -0.000000317 0.000002094 6 7 -0.000000169 -0.000000444 -0.000000863 7 7 -0.000000095 0.000000411 0.000002124 8 7 0.000000250 -0.000000263 0.000002757 9 7 -0.000000039 0.000001085 0.000000362 10 6 0.000000291 0.000000168 -0.000000168 11 6 0.000000142 -0.000000481 -0.000000844 12 6 0.000000015 -0.000000699 0.000000691 13 6 0.000000039 0.000000139 0.000000107 14 6 -0.000000063 0.000000671 -0.000001547 15 6 -0.000000124 -0.000000361 -0.000001198 16 6 -0.000000001 -0.000000293 -0.000000692 17 6 -0.000000226 0.000001210 -0.000000109 18 6 0.000000201 -0.000000298 -0.000000401 19 6 -0.000000195 -0.000000210 -0.000000489 20 6 0.000000059 0.000001382 -0.000000045 21 6 -0.000000207 -0.000001145 0.000001451 22 6 0.000000086 -0.000001879 -0.000000980 23 6 -0.000000034 0.000000655 0.000000099 24 6 -0.000000050 -0.000000293 -0.000000441 25 6 -0.000000240 0.000000403 0.000002313 26 6 0.000000001 -0.000000879 -0.000000549 27 6 0.000000006 0.000000521 -0.000000119 28 6 0.000000142 -0.000000394 -0.000000447 29 6 -0.000000067 0.000000936 0.000000026 30 6 -0.000000035 0.000000407 0.000000042 31 6 -0.000000040 0.000000822 0.000000191 32 1 0.000000068 -0.000000679 -0.000001228 33 1 0.000000069 -0.000000752 0.000000835 34 1 0.000000112 -0.000001297 0.000000393 35 1 -0.000000078 0.000001075 -0.000001397 36 1 -0.000000064 0.000000863 -0.000001694 37 1 -0.000000015 0.000000327 -0.000002276 38 1 -0.000000011 0.000000870 0.000000905 39 1 0.000000008 0.000001731 0.000000185 40 1 0.000000099 -0.000000720 -0.000000515 41 1 -0.000000131 0.000002038 0.000000060 42 1 0.000000172 -0.000001527 0.000001509 43 1 0.000000141 -0.000002263 -0.000000966 44 1 -0.000000014 0.000000804 0.000003177 45 1 0.000000102 -0.000001452 -0.000000922 46 1 -0.000000072 0.000000870 -0.000000031 47 1 0.000000032 -0.000000818 -0.000000492 48 1 -0.000000100 0.000001509 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000774 RMS 0.000000115 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= 3.14D-11 DEPred=-4.36D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.28445713D-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= 3.14411415D-03 Quartic linear search produced a step of -0.71428. Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 -0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 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-0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.106468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717624 2.594860 2 9 0 -3.548878 -0.960041 1.777154 3 9 0 -6.994227 -0.946751 -1.385105 4 8 0 -0.814732 0.224305 -1.276515 5 7 0 -2.100877 2.015147 0.698636 6 7 0 1.550639 -1.061475 0.252429 7 7 0 -1.835296 2.723416 -0.423144 8 7 0 -3.641082 3.568944 0.632030 9 7 0 8.615192 1.016076 -1.665417 10 6 0 -1.510277 -0.227879 -0.142813 11 6 0 -0.881170 -1.590445 0.278637 12 6 0 -1.349918 0.812071 0.993752 13 6 0 -2.997594 -0.431983 -0.467430 14 6 0 -0.814183 -2.562938 -0.903287 15 6 0 0.483994 -1.421584 0.894138 16 6 0 -3.942757 -0.784140 0.493873 17 6 0 -3.470358 -0.264290 -1.768844 18 6 0 2.651107 -0.991338 1.079924 19 6 0 -5.287149 -0.962643 0.219567 20 6 0 -4.810689 -0.434002 -2.097290 21 6 0 -3.184541 2.525721 1.303040 22 6 0 2.406354 -1.310067 2.386941 23 6 0 -5.698083 -0.780099 -1.091649 24 6 0 3.944749 -0.575515 0.504435 25 6 0 -2.785541 3.642710 -0.415890 26 6 0 5.143231 -0.716544 1.213983 27 6 0 3.977266 -0.024057 -0.781753 28 6 0 6.345929 -0.307026 0.661192 29 6 0 5.175248 0.386872 -1.344802 30 6 0 6.365628 0.248617 -0.623053 31 6 0 7.609854 0.673003 -1.200390 32 1 0 -1.538174 -2.008884 1.046694 33 1 0 -0.293287 1.071672 1.084117 34 1 0 -1.708863 0.423953 1.946035 35 1 0 -0.148203 -2.172077 -1.673119 36 1 0 -1.807162 -2.710120 -1.334747 37 1 0 -0.434989 -3.531425 -0.568730 38 1 0 -0.996044 1.174824 -1.371536 39 1 0 -2.754137 -0.000375 -2.537218 40 1 0 -5.985246 -1.232209 1.001583 41 1 0 -5.166330 -0.301476 -3.111698 42 1 0 -3.592531 2.113116 2.214392 43 1 0 3.089862 -1.315519 3.222831 44 1 0 -2.856044 4.391340 -1.191463 45 1 0 5.145769 -1.161737 2.202969 46 1 0 3.049065 0.078169 -1.331573 47 1 0 7.270703 -0.420666 1.215328 48 1 0 5.193825 0.815791 -2.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605634 4.266513 6.290415 0.000000 5 N 5.066120 3.480180 6.087666 2.960153 0.000000 6 N 2.560480 5.323547 8.701115 3.096107 4.795652 7 N 5.960113 4.620123 6.403909 2.831139 1.352985 8 N 7.148125 4.672421 5.975275 4.776757 2.188824 9 N 9.352004 12.795348 15.734840 9.471093 11.019121 10 C 3.850980 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124041 6.368032 2.390864 3.829410 12 C 3.657739 2.930790 6.372647 2.405412 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855216 14 C 3.924679 4.151217 6.406024 2.812120 5.018027 15 C 1.746906 4.154131 7.832254 3.017843 4.304754 16 C 5.227048 1.353844 3.587265 3.733065 3.357150 17 C 6.243282 3.614462 3.609800 2.744715 3.627639 18 C 2.535912 6.239145 9.955441 4.363786 5.636105 19 C 6.532830 2.334025 2.342934 4.863088 4.387376 20 C 7.389346 4.108552 2.353286 4.132156 4.599849 21 C 5.930225 3.536674 5.813595 4.191254 1.341758 22 C 1.716892 5.996595 10.135643 5.113766 5.850005 23 C 7.487793 3.589080 1.339357 4.989000 4.894733 24 C 3.983820 7.610658 11.107176 5.144332 6.580185 25 C 7.092869 5.155332 6.302028 4.038596 2.088036 26 C 4.711249 8.713737 12.414754 6.525726 7.759177 27 C 4.967388 8.004181 11.026742 4.823869 6.579797 28 C 6.084897 9.978929 13.511341 7.437210 8.760276 29 C 6.286411 9.363288 12.242397 5.992574 7.731036 30 C 6.763059 10.272258 13.434856 7.210074 8.749240 31 C 8.194839 11.664043 14.694791 8.436869 9.985286 32 H 2.779294 2.382556 6.067148 3.302696 4.078064 33 H 3.339790 3.899620 7.421164 2.561742 2.075120 34 H 3.325800 2.308597 6.396123 3.350248 2.059509 35 H 4.385399 4.993797 6.960777 2.518770 5.193361 36 H 4.793105 3.972440 5.478836 3.098251 5.152579 37 H 3.834847 4.670278 7.097225 3.840660 5.928395 38 H 5.210819 4.581361 6.362347 0.972311 2.492471 39 H 6.448022 4.490700 4.494592 2.324036 3.867794 40 H 6.939635 2.571278 2.606878 5.834842 5.072023 41 H 8.342156 5.191410 2.595902 4.751921 5.411321 42 H 5.804338 3.104413 5.821572 4.844606 2.128884 43 H 2.454333 6.803618 11.093146 6.153131 6.663983 44 H 8.041790 6.158733 6.757016 4.640945 3.128744 45 H 4.446546 8.707405 12.660963 7.039566 8.054160 46 H 4.890842 7.367151 10.095594 3.866951 5.864770 47 H 6.788564 10.847577 14.509557 8.485254 9.696736 48 H 7.106884 9.825572 12.351824 6.130599 7.992888 6 7 8 9 10 6 N 0.000000 7 N 5.123120 0.000000 8 N 6.966982 2.255920 0.000000 9 N 7.609353 10.661658 12.728379 0.000000 10 C 3.196922 2.982342 4.422281 10.314595 0.000000 11 C 2.488813 4.473505 5.861850 10.037638 1.558840 12 C 3.531708 2.428256 3.602863 10.315823 1.548867 13 C 4.647675 3.362951 4.198846 11.763879 1.535951 14 C 3.030257 5.405436 6.924487 10.114509 2.552522 15 C 1.295839 4.929033 6.479994 8.866221 2.545058 16 C 5.505689 4.193479 4.365711 12.868775 2.575219 17 C 5.470965 3.662066 4.526259 12.153623 2.547002 18 C 1.378657 6.015515 7.783856 6.865633 4.403984 19 C 6.838581 5.090717 4.838899 14.168400 3.864707 20 C 6.810389 4.650271 4.984049 13.510867 3.841248 21 C 6.032718 2.199830 1.321740 12.260687 3.532132 22 C 2.313047 6.492855 7.965924 7.770599 4.786522 23 C 7.377648 5.257627 5.110430 14.436942 4.329314 24 C 2.455896 6.719543 8.645093 5.390219 5.504279 25 C 6.432610 1.322165 1.354817 11.765936 4.084400 26 C 3.735007 7.950682 9.791232 4.831918 6.808000 27 C 2.834482 6.439183 8.540940 4.834573 5.528374 28 C 4.871457 8.791576 10.712814 3.509025 7.897637 29 C 4.217422 7.446920 9.579202 3.511681 6.820480 30 C 5.066254 8.568533 10.617629 2.595390 7.904908 31 C 6.467858 9.696347 11.761283 1.159592 9.225337 32 H 3.327042 4.964208 5.975477 10.936030 2.141888 33 H 2.939742 2.716226 4.201009 9.323305 2.162234 34 H 3.962215 3.304016 3.918041 10.953506 2.197181 35 H 2.797720 5.326779 7.104452 9.325313 2.824356 36 H 4.063494 5.509549 6.830675 11.073361 2.769543 37 H 3.273786 6.411325 7.882645 10.187652 3.500153 38 H 3.758177 2.000483 4.091738 9.617038 1.934366 39 H 5.238240 3.568279 4.854981 11.447918 2.707789 40 H 7.574955 5.907529 5.355627 15.011344 4.726909 41 H 7.550671 5.241573 5.596609 13.919699 4.710246 42 H 6.354488 3.227528 2.150735 12.856318 3.920772 43 H 3.355149 7.339162 8.710673 7.736961 5.802741 44 H 7.157993 2.101002 2.148895 11.966883 4.924219 45 H 4.091408 8.409884 10.102274 5.634196 7.118830 46 H 2.460311 5.628459 7.797391 5.654458 4.721696 47 H 5.835833 9.771851 11.632897 3.488634 8.887482 48 H 4.849656 7.531471 9.719577 3.493039 7.131842 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891776 3.867122 2.493730 0.000000 16 C 3.173289 3.085544 1.393359 3.860589 4.490286 17 C 3.557352 3.645100 1.394742 3.617766 4.905884 18 C 3.671235 4.389522 5.883451 4.290837 2.217207 19 C 4.450873 4.387569 2.448597 4.881512 5.828530 20 C 4.735347 4.804600 2.437983 4.682955 6.160976 21 C 4.826773 2.529446 3.452177 6.031659 5.404310 22 C 3.915530 4.533655 6.174231 4.771493 2.436466 23 C 5.073164 5.078430 2.793470 5.202545 6.524794 24 C 4.936655 5.495299 7.011508 5.345930 3.583926 25 C 5.612032 3.472841 4.080533 6.529462 6.168720 26 C 6.158895 6.674290 8.317521 6.586561 4.723121 27 C 5.213674 5.677183 6.993845 5.423898 4.118815 28 C 7.350135 7.783896 9.412270 7.668373 5.971498 29 C 6.574613 6.944596 8.260487 6.691009 5.503747 30 C 7.530689 7.903239 9.389215 7.715767 6.299608 31 C 8.911128 9.225568 10.690003 9.029063 7.717008 32 H 1.093918 2.827725 2.628515 2.152571 2.111246 33 H 2.842758 1.091800 3.461438 4.175104 2.618508 34 H 2.742825 1.089183 2.866752 4.223814 3.053050 35 H 2.164460 4.178690 3.549738 1.090386 2.748403 36 H 2.171207 4.246976 2.712799 1.092624 3.446396 37 H 2.164374 4.705784 4.022903 1.092559 2.726892 38 H 3.222263 2.418968 2.721294 3.771365 3.750350 39 H 3.737026 3.885827 2.128281 3.605534 4.927426 40 H 5.167453 5.066104 3.424094 5.669149 6.472903 41 H 5.614126 5.714868 3.422368 5.378891 7.016233 42 H 4.981465 2.865658 3.744816 6.269339 5.554749 43 H 4.951056 5.404357 7.173268 5.815709 3.496371 44 H 6.468622 4.455866 4.879416 7.253566 7.021087 45 H 6.341202 6.895801 8.601043 6.865364 4.848990 46 H 4.563309 5.029591 6.129362 4.699315 3.712497 47 H 8.288475 8.711133 10.405274 8.628050 6.867636 48 H 7.039486 7.344145 8.494935 7.041092 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790906 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490677 4.159606 6.817204 4.214684 4.792344 22 C 6.646166 7.273235 1.367401 8.000513 8.541753 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890271 7.761988 1.475671 9.244401 9.134916 25 C 4.665171 4.190956 7.298562 5.279311 4.852619 26 C 9.114730 9.126648 2.510810 10.480566 10.494041 27 C 8.058021 7.516592 2.481969 9.365520 8.895327 28 C 10.301102 10.112685 3.780917 11.659905 11.493280 29 C 9.374967 8.680456 3.761655 10.664436 10.047836 30 C 10.420025 9.915772 4.270280 11.745824 11.293778 31 C 11.766758 11.134305 5.706053 13.077626 12.501991 32 H 2.754564 3.834604 4.311215 3.979142 4.803565 33 H 4.136551 4.474144 3.595203 5.461185 5.726721 34 H 2.925499 4.168557 4.665033 4.208025 5.167774 35 H 4.584851 3.832170 4.099941 5.608364 4.993957 36 H 3.407934 2.989439 5.353597 4.192836 3.844914 37 H 4.580516 4.618215 4.323666 5.546486 5.574700 38 H 4.000051 2.889832 4.899349 5.051134 4.203160 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387763 4.640383 7.064536 4.038732 5.153865 43 H 7.562228 8.310137 2.211255 8.906089 9.565535 44 H 5.550396 4.731347 8.028769 6.047017 5.284419 45 H 9.255533 9.529866 2.741096 10.621643 10.869816 46 H 7.277458 6.543039 2.667870 8.542937 7.913556 47 H 11.242522 11.148997 4.656681 12.608923 12.527317 48 H 9.698940 8.749926 4.629152 10.934649 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793837 8.835347 0.000000 24 C 7.815510 2.539695 9.776172 0.000000 25 C 2.088440 7.703353 5.338613 7.996075 0.000000 26 C 8.937113 3.036213 11.083956 1.399895 9.193749 27 C 7.882842 3.763270 9.709790 1.399801 7.701597 28 C 9.963246 4.416396 12.180086 2.421224 10.007211 29 C 9.026173 4.946946 10.938704 2.420743 8.650868 30 C 10.005037 5.212045 12.116558 2.794831 9.762515 31 C 11.234708 6.624040 13.387476 4.230629 10.839688 32 H 4.831032 4.224206 4.836038 5.693069 5.969555 33 H 3.243691 3.828589 6.113496 4.583689 3.882214 34 H 2.647356 4.487342 5.156660 5.919499 4.135012 35 H 6.336100 4.873695 5.751250 4.903367 6.507529 36 H 6.022385 5.793516 4.350098 6.404967 6.493072 37 H 6.910324 4.663009 5.961828 5.391771 7.550939 38 H 3.710498 5.645985 5.099925 5.567260 3.194687 39 H 4.616708 7.252124 3.371122 7.379533 4.215814 40 H 4.696474 8.505541 2.160668 9.964095 6.001015 41 H 5.604502 9.412643 2.142998 9.806288 5.337803 42 H 1.080399 6.909022 4.871751 8.183109 3.147900 43 H 7.603213 1.079780 9.804560 2.944166 8.505568 44 H 3.132249 8.544229 5.901773 8.590488 1.080246 45 H 9.154304 2.749589 11.339722 2.161278 9.635705 46 H 7.196494 4.020898 8.792428 2.144873 6.898337 47 H 10.862827 5.081890 13.177282 3.404603 10.968134 48 H 9.294879 5.885240 11.078793 3.404178 8.681308 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074901 7.518572 8.387756 33 H 5.724536 4.787454 6.794032 6.022746 6.923366 34 H 6.984828 6.322468 8.189312 7.630332 8.475161 35 H 6.201065 4.735822 7.148509 5.915669 7.027972 36 H 7.666703 6.401589 8.731067 7.638423 8.720959 37 H 6.497550 5.640479 7.608569 6.886952 7.780750 38 H 6.924802 5.149657 7.760956 6.221449 7.457366 39 H 8.772276 6.956579 9.650651 8.027886 9.321810 40 H 11.142442 10.192720 12.370518 11.518835 12.544974 41 H 11.187978 9.439860 12.114737 10.513990 11.810251 42 H 9.236955 8.417019 10.346135 9.618821 10.521045 43 H 2.934376 4.300238 4.263922 5.301909 5.288477 44 H 9.791070 8.146024 10.496822 8.975574 10.125437 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236355 3.322795 0.000000 34 H 9.838724 2.599355 1.779409 0.000000 35 H 8.276799 3.058763 4.259731 4.719460 0.000000 36 H 10.007185 2.497068 4.737581 4.538238 1.776550 37 H 9.099215 2.478859 4.892902 4.857140 1.774753 38 H 8.622215 4.034567 2.556314 3.475370 3.465765 39 H 10.471525 4.284518 4.507675 4.623009 3.500550 40 H 13.903426 4.514610 6.141097 4.682127 6.489102 41 H 12.955060 5.776762 6.575481 6.169359 5.545292 42 H 11.799495 4.751293 3.639662 2.544306 6.733425 43 H 6.629436 5.160915 4.660308 5.261533 5.932038 44 H 11.106805 6.907169 4.771392 5.186528 7.116378 45 H 4.584848 6.835915 5.985255 7.040341 6.638598 46 H 4.601286 5.572674 4.241924 5.787931 3.924638 47 H 2.673355 8.952497 7.710917 9.048753 8.151732 48 H 2.675252 8.048001 6.473059 8.134696 6.157090 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807084 0.000000 39 H 3.112140 4.660655 2.414704 0.000000 40 H 5.009894 6.209478 6.026412 4.947787 0.000000 41 H 4.499237 6.267763 4.753831 2.497873 4.296042 42 H 6.248803 7.041071 4.525596 5.267595 4.288029 43 H 6.833540 5.631230 6.633599 8.310240 9.343364 44 H 7.179932 8.307798 3.719946 4.594410 6.798945 45 H 7.953375 6.666529 7.480539 9.285830 11.195882 46 H 5.599777 5.074419 4.191318 5.927638 9.422286 47 H 9.703202 8.499258 8.807756 10.712407 13.282488 48 H 7.902974 7.329413 6.275499 7.992184 11.846269 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455585 7.578051 0.000000 44 H 5.572005 4.163240 9.349225 0.000000 45 H 11.632933 9.331810 2.300114 10.314448 0.000000 46 H 8.414612 7.799081 4.763048 7.313916 4.292612 47 H 13.168795 11.199466 4.723375 11.467303 2.457634 48 H 10.448740 9.981398 6.318033 8.882835 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7531220958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7109478725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 316 187. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000147 -0.000001795 -0.000001128 2 9 0.000000073 -0.000001245 -0.000000351 3 9 0.000000032 0.000000860 -0.000000275 4 8 0.000000031 0.000000817 0.000000279 5 7 -0.000000076 -0.000000512 0.000001582 6 7 0.000000040 -0.000000202 -0.000000733 7 7 0.000000045 0.000000309 0.000001972 8 7 0.000000017 -0.000000574 0.000002550 9 7 -0.000000002 0.000001041 0.000000319 10 6 0.000000065 0.000000069 -0.000000158 11 6 -0.000000033 -0.000000244 -0.000000922 12 6 0.000000078 -0.000000611 0.000000712 13 6 -0.000000003 0.000000349 -0.000000090 14 6 0.000000003 0.000000558 -0.000001604 15 6 -0.000000064 -0.000000623 -0.000000881 16 6 -0.000000108 -0.000000298 -0.000000405 17 6 -0.000000077 0.000001111 0.000000024 18 6 0.000000103 -0.000000894 -0.000000689 19 6 0.000000097 -0.000000212 -0.000000320 20 6 -0.000000078 0.000001367 0.000000001 21 6 0.000000077 -0.000000860 0.000001933 22 6 0.000000063 -0.000001371 -0.000000825 23 6 -0.000000127 0.000000687 -0.000000234 24 6 0.000000030 -0.000000328 -0.000000462 25 6 -0.000000102 0.000000391 0.000002599 26 6 0.000000069 -0.000000820 -0.000000580 27 6 -0.000000018 0.000000594 -0.000000130 28 6 0.000000055 -0.000000463 -0.000000355 29 6 -0.000000066 0.000000876 0.000000100 30 6 -0.000000000 0.000000399 -0.000000130 31 6 -0.000000162 0.000000858 0.000000306 32 1 0.000000037 -0.000000697 -0.000001270 33 1 0.000000035 -0.000000678 0.000000836 34 1 0.000000076 -0.000001363 0.000000395 35 1 -0.000000059 0.000001102 -0.000001358 36 1 -0.000000047 0.000000881 -0.000001676 37 1 -0.000000033 0.000000365 -0.000002260 38 1 -0.000000138 0.000000865 0.000000808 39 1 -0.000000083 0.000001702 0.000000190 40 1 0.000000038 -0.000000715 -0.000000531 41 1 -0.000000129 0.000002042 0.000000068 42 1 0.000000096 -0.000001508 0.000001573 43 1 0.000000117 -0.000002111 -0.000000947 44 1 -0.000000027 0.000000749 0.000003123 45 1 0.000000094 -0.000001464 -0.000000934 46 1 -0.000000050 0.000000887 0.000000003 47 1 0.000000055 -0.000000830 -0.000000521 48 1 -0.000000095 0.000001536 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000084 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= 8.64D-12 DEPred=-4.11D-11 R=-2.10D-01 Trust test=-2.10D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.61668407D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 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A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82994 -0.00000 0.00000 -0.00000 -0.00000 -2.82995 D6 -0.74460 -0.00000 0.00000 -0.00000 -0.00000 -0.74460 D7 1.37092 0.00000 0.00000 -0.00000 -0.00000 1.37092 D8 3.03571 -0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00000 -0.00000 -1.03267 D11 1.05083 0.00000 0.00000 0.00000 0.00000 1.05083 D12 3.11658 -0.00000 0.00000 -0.00000 -0.00000 3.11658 D13 1.96418 -0.00000 0.00000 0.00000 0.00000 1.96418 D14 -2.23551 0.00000 0.00000 0.00000 0.00000 -2.23550 D15 -0.16975 -0.00000 0.00000 0.00000 0.00000 -0.16975 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 0.00000 0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 -0.00000 0.00000 -0.00000 -0.00000 0.11945 D20 -0.00581 0.00000 0.00000 0.00000 0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14058 D22 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 -0.00001 -0.00001 -3.12670 D24 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 0.00000 0.00000 -0.00001 -0.00001 -0.90487 D31 1.26215 -0.00000 0.00000 -0.00001 -0.00001 1.26214 D32 -2.97464 0.00000 0.00000 -0.00001 -0.00001 -2.97465 D33 -2.97528 -0.00000 0.00000 -0.00001 -0.00001 -2.97530 D34 -0.80827 -0.00000 0.00000 -0.00001 -0.00001 -0.80828 D35 1.23812 -0.00000 0.00000 -0.00001 -0.00001 1.23811 D36 1.19094 -0.00000 0.00000 -0.00001 -0.00001 1.19093 D37 -2.92523 -0.00000 0.00000 -0.00001 -0.00001 -2.92524 D38 -0.87884 -0.00000 0.00000 -0.00001 -0.00001 -0.87885 D39 1.23647 0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84736 -0.00000 0.00000 0.00000 0.00000 -0.84736 D41 -2.95360 0.00000 0.00000 0.00000 0.00000 -2.95359 D42 -2.99251 0.00000 0.00000 0.00000 0.00000 -2.99251 D43 1.20685 0.00000 0.00000 0.00000 0.00000 1.20685 D44 -0.89939 0.00000 0.00000 0.00001 0.00001 -0.89938 D45 -0.88366 0.00000 0.00000 0.00000 0.00000 -0.88366 D46 -2.96748 -0.00000 0.00000 0.00000 0.00000 -2.96748 D47 1.20946 -0.00000 0.00000 0.00000 0.00000 1.20947 D48 -3.05924 -0.00000 0.00000 -0.00000 -0.00000 -3.05924 D49 0.07890 -0.00000 0.00000 0.00000 0.00000 0.07891 D50 1.16215 -0.00000 0.00000 -0.00000 -0.00000 1.16215 D51 -1.98289 -0.00000 0.00000 0.00000 0.00000 -1.98289 D52 -0.95619 0.00000 0.00000 0.00000 0.00000 -0.95619 D53 2.18195 0.00000 0.00000 0.00001 0.00001 2.18196 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11359 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92872 -0.00000 0.00000 -0.00002 -0.00002 1.92870 D64 -1.21799 -0.00000 0.00000 -0.00002 -0.00002 -1.21801 D65 -2.17720 -0.00000 0.00000 -0.00002 -0.00002 -2.17721 D66 0.95928 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0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00001 0.00001 0.00408 D86 -3.12285 0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93290 0.00000 0.00000 0.00001 0.00001 -2.93288 D90 0.21053 0.00000 0.00000 0.00001 0.00001 0.21054 D91 0.22428 0.00000 0.00000 0.00001 0.00001 0.22429 D92 -2.91548 -0.00000 0.00000 0.00001 0.00001 -2.91547 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00001 -0.00001 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00001 0.00001 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.562349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717569 2.594872 2 9 0 -3.548892 -0.960051 1.777143 3 9 0 -6.994208 -0.946805 -1.385152 4 8 0 -0.814732 0.224339 -1.276499 5 7 0 -2.100912 2.015156 0.698662 6 7 0 1.550646 -1.061455 0.252433 7 7 0 -1.835333 2.723439 -0.423110 8 7 0 -3.641132 3.568938 0.632066 9 7 0 8.615221 1.015976 -1.665456 10 6 0 -1.510281 -0.227858 -0.142804 11 6 0 -0.881164 -1.590420 0.278644 12 6 0 -1.349940 0.812086 0.993770 13 6 0 -2.997593 -0.431977 -0.467434 14 6 0 -0.814171 -2.562912 -0.903281 15 6 0 0.483999 -1.421552 0.894145 16 6 0 -3.942760 -0.784151 0.493858 17 6 0 -3.470346 -0.264288 -1.768853 18 6 0 2.651113 -0.991311 1.079927 19 6 0 -5.287147 -0.962674 0.219538 20 6 0 -4.810672 -0.434019 -2.097313 21 6 0 -3.184583 2.525713 1.303066 22 6 0 2.406358 -1.310017 2.386949 23 6 0 -5.698071 -0.780133 -1.091682 24 6 0 3.944759 -0.575508 0.504433 25 6 0 -2.785587 3.642724 -0.415850 26 6 0 5.143241 -0.716548 1.213979 27 6 0 3.977281 -0.024065 -0.781762 28 6 0 6.345945 -0.307055 0.661179 29 6 0 5.175267 0.386839 -1.344819 30 6 0 6.365648 0.248572 -0.623073 31 6 0 7.609879 0.672930 -1.200419 32 1 0 -1.538166 -2.008863 1.046699 33 1 0 -0.293313 1.071700 1.084143 34 1 0 -1.708885 0.423955 1.946048 35 1 0 -0.148191 -2.172047 -1.673111 36 1 0 -1.807148 -2.710098 -1.334743 37 1 0 -0.434973 -3.531398 -0.568724 38 1 0 -0.996055 1.174856 -1.371518 39 1 0 -2.754121 -0.000360 -2.537219 40 1 0 -5.985247 -1.232253 1.001546 41 1 0 -5.166304 -0.301496 -3.111724 42 1 0 -3.592572 2.113094 2.214413 43 1 0 3.089864 -1.315459 3.222840 44 1 0 -2.856093 4.391361 -1.191416 45 1 0 5.145776 -1.161731 2.202969 46 1 0 3.049080 0.078169 -1.331580 47 1 0 7.270719 -0.420704 1.215312 48 1 0 5.193849 0.815746 -2.340320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605622 4.266514 6.290414 0.000000 5 N 5.066102 3.480176 6.087679 2.960159 0.000000 6 N 2.560481 5.323562 8.701112 3.096112 4.795678 7 N 5.960095 4.620118 6.403921 2.831148 1.352985 8 N 7.148106 4.672414 5.975301 4.776767 2.188824 9 N 9.352005 12.795383 15.734845 9.471113 11.019207 10 C 3.850973 2.894519 5.668666 1.404825 2.467391 11 C 2.836695 3.124042 6.368026 2.390864 3.829410 12 C 3.657724 2.930790 6.372654 2.405413 1.448594 13 C 5.008646 2.370848 4.132818 2.418723 2.855219 14 C 3.924686 4.151209 6.406002 2.812127 5.018030 15 C 1.746907 4.154140 7.832251 3.017839 4.304758 16 C 5.227052 1.353844 3.587265 3.733065 3.357152 17 C 6.243278 3.614462 3.609800 2.744714 3.627649 18 C 2.535912 6.239163 9.955441 4.363786 5.636129 19 C 6.532835 2.334024 2.342934 4.863088 4.387382 20 C 7.389344 4.108552 2.353285 4.132155 4.599861 21 C 5.930206 3.536668 5.813616 4.191261 1.341758 22 C 1.716892 5.996611 10.135645 5.113758 5.850006 23 C 7.487795 3.589080 1.339356 4.989000 4.894744 24 C 3.983820 7.610681 11.107177 5.144339 6.580228 25 C 7.092850 5.155326 6.302048 4.038606 2.088036 26 C 4.711249 8.713761 12.414756 6.525733 7.759222 27 C 4.967389 8.004208 11.026744 4.823883 6.579856 28 C 6.084897 9.978956 13.511344 7.437221 8.760334 29 C 6.286412 9.363318 12.242400 5.992592 7.731107 30 C 6.763060 10.272288 13.434859 7.210090 8.749311 31 C 8.194839 11.664076 14.694795 8.436888 9.985366 32 H 2.779297 2.382556 6.067146 3.302696 4.078057 33 H 3.339769 3.899622 7.421170 2.561743 2.075119 34 H 3.325784 2.308599 6.396132 3.350248 2.059509 35 H 4.385403 4.993792 6.960754 2.518779 5.193371 36 H 4.793112 3.972426 5.478808 3.098258 5.152578 37 H 3.834860 4.670268 7.097199 3.840667 5.928396 38 H 5.210805 4.581361 6.362348 0.972311 2.492480 39 H 6.448015 4.490700 4.494592 2.324034 3.867805 40 H 6.939644 2.571278 2.606877 5.834842 5.072028 41 H 8.342152 5.191410 2.595902 4.751919 5.411335 42 H 5.804320 3.104406 5.821595 4.844611 2.128883 43 H 2.454333 6.803634 11.093151 6.153121 6.663980 44 H 8.041771 6.158727 6.757036 4.640955 3.128744 45 H 4.446545 8.707425 12.660964 7.039569 8.054194 46 H 4.890843 7.367176 10.095596 3.866967 5.864829 47 H 6.788564 10.847605 14.509560 8.485265 9.696794 48 H 7.106886 9.825603 12.351828 6.130621 7.992968 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609352 10.661751 12.728488 0.000000 10 C 3.196931 2.982345 4.422285 10.314620 0.000000 11 C 2.488813 4.473508 5.861852 10.037637 1.558840 12 C 3.531732 2.428255 3.602863 10.315886 1.548868 13 C 4.647680 3.362954 4.198853 11.763897 1.535951 14 C 3.030248 5.405445 6.924491 10.114484 2.552523 15 C 1.295839 4.929037 6.479998 8.866221 2.545058 16 C 5.505696 4.193479 4.365715 12.868799 2.575220 17 C 5.470963 3.662076 4.526279 12.153629 2.547002 18 C 1.378657 6.015537 7.783880 6.865633 4.403990 19 C 6.838585 5.090721 4.838910 14.168419 3.864707 20 C 6.810385 4.650283 4.984074 13.510869 3.841248 21 C 6.032744 2.199831 1.321740 12.260784 3.532135 22 C 2.313047 6.492853 7.965924 7.770600 4.786520 23 C 7.377647 5.257636 5.110452 14.436951 4.329314 24 C 2.455896 6.719587 8.645141 5.390219 5.504292 25 C 6.432637 1.322165 1.354817 11.766043 4.084405 26 C 3.735007 7.950728 9.791283 4.831918 6.808013 27 C 2.834483 6.439246 8.541006 4.834573 5.528393 28 C 4.871456 8.791637 10.712883 3.509025 7.897654 29 C 4.217423 7.446997 9.579286 3.511681 6.820502 30 C 5.066254 8.568608 10.617713 2.595390 7.904929 31 C 6.467857 9.696433 11.761382 1.159592 9.225360 32 H 3.327041 4.964205 5.975471 10.936029 2.141887 33 H 2.939775 2.716225 4.201007 9.323379 2.162234 34 H 3.962236 3.304016 3.918041 10.953567 2.197181 35 H 2.797710 5.326794 7.104463 9.325285 2.824359 36 H 4.063487 5.509555 6.830676 11.073336 2.769543 37 H 3.273774 6.411333 7.882647 10.187612 3.500153 38 H 3.758189 2.000494 4.091749 9.617082 1.934366 39 H 5.238234 3.568292 4.855003 11.447919 2.707788 40 H 7.574960 5.907532 5.355636 15.011366 4.726909 41 H 7.550663 5.241588 5.596640 13.919693 4.710246 42 H 6.354512 3.227528 2.150735 12.856410 3.920774 43 H 3.355150 7.339156 8.710669 7.736963 5.802738 44 H 7.158020 2.101002 2.148895 11.966996 4.924223 45 H 4.091406 8.409918 10.102312 5.634196 7.118838 46 H 2.460314 5.628522 7.797455 5.654457 4.721717 47 H 5.835832 9.771911 11.632966 3.488634 8.887498 48 H 4.849658 7.531559 9.719672 3.493039 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908511 3.081911 0.000000 15 C 1.506993 2.891781 3.867122 2.493729 0.000000 16 C 3.173288 3.085547 1.393359 3.860577 4.490290 17 C 3.557349 3.645104 1.394742 3.617755 4.905880 18 C 3.671236 4.389543 5.883456 4.290832 2.217207 19 C 4.450870 4.387574 2.448597 4.881495 5.828532 20 C 4.735342 4.804605 2.437983 4.682939 6.160972 21 C 4.826772 2.529446 3.452183 6.031660 5.404314 22 C 3.915530 4.533657 6.174232 4.771495 2.436466 23 C 5.073159 5.078435 2.793471 5.202526 6.524792 24 C 4.936655 5.495335 7.011517 5.345919 3.583926 25 C 5.612036 3.472841 4.080539 6.529470 6.168725 26 C 6.158893 6.674325 8.317530 6.586548 4.723120 27 C 5.213676 5.677230 6.993858 5.423884 4.118817 28 C 7.350133 7.783941 9.412283 7.668356 5.971498 29 C 6.574614 6.944650 8.260503 6.690991 5.503748 30 C 7.530689 7.903292 9.389230 7.715747 6.299608 31 C 8.911127 9.225626 10.690020 9.029040 7.717008 32 H 1.093918 2.827717 2.628516 2.152571 2.111246 33 H 2.842759 1.091800 3.461440 4.175110 2.618514 34 H 2.742821 1.089183 2.866755 4.223809 3.053054 35 H 2.164460 4.178696 3.549731 1.090386 2.748401 36 H 2.171207 4.246974 2.712788 1.092624 3.446396 37 H 2.164373 4.705784 4.022895 1.092559 2.726893 38 H 3.222264 2.418972 2.721293 3.771370 3.750349 39 H 3.737023 3.885830 2.128281 3.605528 4.927420 40 H 5.167449 5.066108 3.424095 5.669131 6.472906 41 H 5.614120 5.714874 3.422368 5.378874 7.016227 42 H 4.981461 2.865657 3.744822 6.269335 5.554751 43 H 4.951057 5.404356 7.173270 5.815712 3.496371 44 H 6.468626 4.455866 4.879422 7.253577 7.021092 45 H 6.341199 6.895828 8.601049 6.865352 4.848989 46 H 4.563313 5.029638 6.129375 4.699304 3.712500 47 H 8.288473 8.711178 10.405286 8.628032 6.867635 48 H 7.039488 7.344205 8.494953 7.041073 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623108 6.790904 0.000000 19 C 1.383654 2.782481 7.984802 0.000000 20 C 2.755000 1.390384 8.129186 2.423695 0.000000 21 C 3.490680 4.159621 6.817228 4.214694 4.792364 22 C 6.646174 7.273231 1.367401 8.000521 8.541750 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890285 7.761989 1.475671 9.244412 9.134915 25 C 4.665173 4.190972 7.298585 5.279319 4.852640 26 C 9.114744 9.126648 2.510810 10.480577 10.494039 27 C 8.058038 7.516595 2.481969 9.365533 8.895327 28 C 10.301119 10.112687 3.780917 11.659918 11.493280 29 C 9.374987 8.680461 3.761655 10.664451 10.047837 30 C 10.420045 9.915776 4.270280 11.745839 11.293779 31 C 11.766780 11.134311 5.706052 13.077643 12.501993 32 H 2.754564 3.834605 4.311216 3.979141 4.803565 33 H 4.136554 4.474146 3.595230 5.461189 5.726725 34 H 2.925504 4.168562 4.665054 4.208032 5.167781 35 H 4.584841 3.832157 4.099934 5.608348 4.993938 36 H 3.407916 2.989426 5.353593 4.192812 3.844893 37 H 4.580503 4.618204 4.323658 5.546466 5.574682 38 H 4.000051 2.889832 4.899357 5.051135 4.203160 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387768 4.640397 7.064559 4.038745 5.153885 43 H 7.562237 8.310133 2.211255 8.906099 9.565533 44 H 5.550398 4.731364 8.028790 6.047024 5.284441 45 H 9.255545 9.529865 2.741096 10.621652 10.869813 46 H 7.277475 6.543042 2.667871 8.542950 7.913556 47 H 11.242540 11.148999 4.656681 12.608937 12.527316 48 H 9.698961 8.749933 4.629152 10.934666 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 4.793855 8.835350 0.000000 24 C 7.815555 2.539695 9.776176 0.000000 25 C 2.088441 7.703351 5.338630 7.996122 0.000000 26 C 8.937161 3.036214 11.083960 1.399896 9.193798 27 C 7.882903 3.763270 9.709795 1.399801 7.701663 28 C 9.963310 4.416397 12.180091 2.421225 10.007278 29 C 9.026249 4.946946 10.938710 2.420743 8.650952 30 C 10.005113 5.212045 12.116565 2.794831 9.762598 31 C 11.234796 6.624041 13.387484 4.230629 10.839785 32 H 4.831024 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828590 6.113501 4.583734 3.882213 34 H 2.647356 4.487346 5.156669 5.919533 4.135011 35 H 6.336107 4.873695 5.751231 4.903353 6.507544 36 H 6.022382 5.793518 4.350072 6.404957 6.493077 37 H 6.910321 4.663014 5.961807 5.391753 7.550945 38 H 3.710508 5.645979 5.099926 5.567280 3.194699 39 H 4.616723 7.252115 3.371122 7.379528 4.215834 40 H 4.696482 8.505552 2.160668 9.964109 6.001020 41 H 5.604525 9.412637 2.142998 9.806281 5.337829 42 H 1.080399 6.909025 4.871770 8.183152 3.147900 43 H 7.603211 1.079780 9.804564 2.944165 8.505561 44 H 3.132250 8.544226 5.901790 8.590534 1.080246 45 H 9.154340 2.749591 11.339724 2.161278 9.635742 46 H 7.196553 4.020897 8.792433 2.144873 6.898402 47 H 10.862892 5.081891 13.177288 3.404603 10.968201 48 H 9.294965 5.885240 11.078801 3.404178 8.681405 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074898 7.518573 8.387755 33 H 5.724580 4.787512 6.794086 6.022812 6.923431 34 H 6.984863 6.322511 8.189356 7.630383 8.475212 35 H 6.201050 4.735805 7.148489 5.915647 7.027950 36 H 7.666690 6.401576 8.731050 7.638406 8.720940 37 H 6.497529 5.640457 7.608541 6.886923 7.780718 38 H 6.924822 5.149688 7.760984 6.221487 7.457402 39 H 8.772271 6.956577 9.650648 8.027885 9.321808 40 H 11.142456 10.192736 12.370535 11.518853 12.544993 41 H 11.187971 9.439854 12.114731 10.513984 11.810245 42 H 9.237001 8.417077 10.346196 9.618893 10.521118 43 H 2.934378 4.300237 4.263924 5.301909 5.288478 44 H 9.791119 8.146091 10.496891 8.975661 10.125523 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236424 3.322789 0.000000 34 H 9.838780 2.599342 1.779409 0.000000 35 H 8.276773 3.058763 4.259742 4.719460 0.000000 36 H 10.007163 2.497068 4.737584 4.538230 1.776550 37 H 9.099178 2.478858 4.892907 4.857133 1.774753 38 H 8.622256 4.034567 2.556317 3.475374 3.465774 39 H 10.471525 4.284519 4.507677 4.623013 3.500540 40 H 13.903446 4.514608 6.141102 4.682134 6.489085 41 H 12.955055 5.776762 6.575486 6.169367 5.545271 42 H 11.799579 4.751281 3.639660 2.544305 6.733427 43 H 6.629437 5.160917 4.660305 5.261535 5.932038 44 H 11.106907 6.907167 4.771390 5.186528 7.116396 45 H 4.584848 6.835911 5.985288 7.040368 6.638585 46 H 4.601286 5.572678 4.241982 5.787974 3.924622 47 H 2.673354 8.952493 7.710970 9.048796 8.151712 48 H 2.675251 8.048003 6.473130 8.134751 6.157066 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968891 4.807090 0.000000 39 H 3.112135 4.660648 2.414703 0.000000 40 H 5.009869 6.209457 6.026413 4.947787 0.000000 41 H 4.499218 6.267744 4.753831 2.497873 4.296042 42 H 6.248795 7.041063 4.525605 5.267609 4.288040 43 H 6.833543 5.631236 6.633591 8.310230 9.343378 44 H 7.179941 8.307808 3.719958 4.594432 6.798950 45 H 7.953364 6.666511 7.480553 9.285824 11.195895 46 H 5.599767 5.074401 4.191352 5.927636 9.422300 47 H 9.703184 8.499229 8.807783 10.712404 13.282505 48 H 7.902956 7.329382 6.275543 7.992185 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055957 0.000000 43 H 10.455580 7.578051 0.000000 44 H 5.572034 4.163240 9.349217 0.000000 45 H 11.632926 9.331845 2.300118 10.314484 0.000000 46 H 8.414606 7.799136 4.763046 7.313982 4.292612 47 H 13.168789 11.199528 4.723378 11.467373 2.457635 48 H 10.448735 9.981478 6.318032 8.882937 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7511943457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7090201597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000079 -0.000001665 -0.000001203 2 9 0.000000071 -0.000001174 -0.000000553 3 9 -0.000000143 0.000000963 -0.000000253 4 8 0.000000205 0.000000912 0.000000379 5 7 0.000000127 -0.000000844 0.000001284 6 7 0.000000047 -0.000000033 -0.000000701 7 7 -0.000000033 0.000000252 0.000001673 8 7 0.000000148 -0.000000531 0.000002414 9 7 -0.000000350 0.000001208 0.000000571 10 6 -0.000000214 0.000000102 0.000000162 11 6 0.000000013 0.000000020 -0.000001101 12 6 0.000000160 -0.000000912 0.000000513 13 6 0.000000016 0.000000394 -0.000000111 14 6 0.000000001 0.000000593 -0.000001602 15 6 0.000000138 -0.000000794 -0.000000737 16 6 0.000000072 -0.000000397 0.000000100 17 6 -0.000000043 0.000001119 -0.000000032 18 6 -0.000000031 -0.000000631 -0.000000717 19 6 -0.000000085 -0.000000129 -0.000000469 20 6 -0.000000248 0.000001352 -0.000000008 21 6 -0.000000014 -0.000000516 0.000001975 22 6 0.000000157 -0.000001886 -0.000000942 23 6 0.000000137 0.000000718 -0.000000279 24 6 0.000000041 -0.000000343 -0.000000524 25 6 -0.000000155 0.000000207 0.000002888 26 6 0.000000039 -0.000000855 -0.000000750 27 6 -0.000000104 0.000000453 0.000000011 28 6 -0.000000152 -0.000000464 -0.000000291 29 6 -0.000000134 0.000000879 0.000000116 30 6 -0.000000207 0.000000412 0.000000159 31 6 0.000000627 0.000000853 -0.000000167 32 1 0.000000011 -0.000000798 -0.000001133 33 1 0.000000110 -0.000000752 0.000000775 34 1 0.000000032 -0.000001331 0.000000423 35 1 -0.000000030 0.000001103 -0.000001398 36 1 -0.000000041 0.000000852 -0.000001650 37 1 0.000000015 0.000000367 -0.000002285 38 1 -0.000000170 0.000000909 0.000000961 39 1 -0.000000149 0.000001630 0.000000142 40 1 0.000000060 -0.000000654 -0.000000500 41 1 -0.000000103 0.000002062 0.000000105 42 1 0.000000039 -0.000001492 0.000001675 43 1 0.000000134 -0.000002141 -0.000000945 44 1 -0.000000084 0.000000752 0.000003098 45 1 0.000000088 -0.000001494 -0.000000876 46 1 -0.000000099 0.000000848 -0.000000059 47 1 0.000000106 -0.000000754 -0.000000487 48 1 -0.000000083 0.000001628 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000795 RMS 0.000000159 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= 2.18D-11 DEPred=-2.56D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.39200812D-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= 3.14411412D-03 Quartic linear search produced a step of -0.66491. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 -0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85645 0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 -0.00000 0.00000 0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 0.00000 -0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 -0.00000 -0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 -0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 -0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.10033 0.00000 -0.00000 0.00000 -0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 -0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 0.00000 0.00000 -0.00001 -0.00001 -2.82995 D6 -0.74460 0.00000 0.00000 -0.00001 -0.00001 -0.74461 D7 1.37092 -0.00000 0.00000 -0.00001 -0.00001 1.37091 D8 3.03571 -0.00000 -0.00000 -0.00000 -0.00000 3.03571 D9 0.01153 -0.00000 -0.00000 -0.00000 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-0.00000 -3.14041 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.519024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717608 2.594863 2 9 0 -3.548880 -0.960037 1.777152 3 9 0 -6.994222 -0.946764 -1.385114 4 8 0 -0.814731 0.224315 -1.276514 5 7 0 -2.100887 2.015149 0.698642 6 7 0 1.550641 -1.061469 0.252431 7 7 0 -1.835314 2.723420 -0.423139 8 7 0 -3.641099 3.568939 0.632045 9 7 0 8.615202 1.016044 -1.665426 10 6 0 -1.510277 -0.227872 -0.142813 11 6 0 -0.881168 -1.590437 0.278636 12 6 0 -1.349921 0.812076 0.993753 13 6 0 -2.997593 -0.431981 -0.467432 14 6 0 -0.814178 -2.562930 -0.903288 15 6 0 0.483995 -1.421576 0.894139 16 6 0 -3.942757 -0.784139 0.493870 17 6 0 -3.470355 -0.264292 -1.768847 18 6 0 2.651108 -0.991330 1.079925 19 6 0 -5.287147 -0.962647 0.219561 20 6 0 -4.810685 -0.434009 -2.097296 21 6 0 -3.184550 2.525718 1.303051 22 6 0 2.406354 -1.310051 2.386944 23 6 0 -5.698080 -0.780107 -1.091656 24 6 0 3.944752 -0.575513 0.504436 25 6 0 -2.785564 3.642710 -0.415879 26 6 0 5.143234 -0.716549 1.213982 27 6 0 3.977270 -0.024056 -0.781753 28 6 0 6.345934 -0.307038 0.661189 29 6 0 5.175254 0.386866 -1.344804 30 6 0 6.365635 0.248603 -0.623057 31 6 0 7.609862 0.672981 -1.200396 32 1 0 -1.538173 -2.008878 1.046692 33 1 0 -0.293292 1.071683 1.084118 34 1 0 -1.708863 0.423954 1.946036 35 1 0 -0.148195 -2.172068 -1.673117 36 1 0 -1.807155 -2.710113 -1.334750 37 1 0 -0.434984 -3.531417 -0.568730 38 1 0 -0.996053 1.174831 -1.371538 39 1 0 -2.754133 -0.000376 -2.537221 40 1 0 -5.985245 -1.232214 1.001576 41 1 0 -5.166324 -0.301486 -3.111705 42 1 0 -3.592534 2.113110 2.214405 43 1 0 3.089860 -1.315498 3.222835 44 1 0 -2.856073 4.391340 -1.191451 45 1 0 5.145771 -1.161742 2.202968 46 1 0 3.049069 0.078176 -1.331571 47 1 0 7.270709 -0.420684 1.215323 48 1 0 5.193833 0.815784 -2.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605633 4.266513 6.290415 0.000000 5 N 5.066114 3.480172 6.087667 2.960156 0.000000 6 N 2.560480 5.323550 8.701114 3.096110 4.795659 7 N 5.960111 4.620113 6.403903 2.831143 1.352985 8 N 7.148117 4.672408 5.975277 4.776763 2.188824 9 N 9.352004 12.795356 15.734843 9.471099 11.019147 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124043 6.368030 2.390864 3.829409 12 C 3.657735 2.930788 6.372650 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855215 14 C 3.924681 4.151219 6.406020 2.812122 5.018028 15 C 1.746906 4.154132 7.832252 3.017843 4.304755 16 C 5.227047 1.353844 3.587265 3.733066 3.357146 17 C 6.243280 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239147 9.955440 4.363788 5.636112 19 C 6.532829 2.334024 2.342933 4.863088 4.387373 20 C 7.389344 4.108552 2.353286 4.132157 4.599853 21 C 5.930215 3.536664 5.813602 4.191259 1.341758 22 C 1.716892 5.996597 10.135641 5.113765 5.850004 23 C 7.487791 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610662 11.107176 5.144335 6.580197 25 C 7.092865 5.155320 6.302023 4.038602 2.088036 26 C 4.711249 8.713742 12.414755 6.525730 7.759191 27 C 4.967388 8.004186 11.026743 4.823873 6.579812 28 C 6.084897 9.978934 13.511342 7.437215 8.760294 29 C 6.286411 9.363294 12.242399 5.992580 7.731055 30 C 6.763060 10.272264 13.434857 7.210080 8.749261 31 C 8.194839 11.664050 14.694793 8.436876 9.985310 32 H 2.779296 2.382558 6.067144 3.302696 4.078060 33 H 3.339788 3.899620 7.421166 2.561741 2.075120 34 H 3.325791 2.308596 6.396128 3.350247 2.059509 35 H 4.385399 4.993800 6.960775 2.518773 5.193365 36 H 4.793108 3.972444 5.478831 3.098251 5.152578 37 H 3.834851 4.670279 7.097218 3.840662 5.928395 38 H 5.210820 4.581358 6.362341 0.972311 2.492477 39 H 6.448020 4.490700 4.494592 2.324036 3.867800 40 H 6.939635 2.571278 2.606877 5.834842 5.072019 41 H 8.342153 5.191410 2.595902 4.751921 5.411326 42 H 5.804325 3.104405 5.821585 4.844611 2.128884 43 H 2.454333 6.803619 11.093145 6.153129 6.663980 44 H 8.041788 6.158719 6.757007 4.640950 3.128744 45 H 4.446546 8.707409 12.660963 7.039569 8.054172 46 H 4.890842 7.367155 10.095596 3.866955 5.864783 47 H 6.788565 10.847583 14.509558 8.485259 9.696755 48 H 7.106885 9.825578 12.351827 6.130605 7.992908 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609353 10.661693 12.728415 0.000000 10 C 3.196924 2.982341 4.422282 10.314601 0.000000 11 C 2.488813 4.473506 5.861850 10.037637 1.558840 12 C 3.531712 2.428256 3.602863 10.315838 1.548867 13 C 4.647676 3.362946 4.198846 11.763884 1.535951 14 C 3.030254 5.405438 6.924489 10.114500 2.552522 15 C 1.295839 4.929037 6.479995 8.866221 2.545058 16 C 5.505690 4.193470 4.365705 12.868781 2.575219 17 C 5.470965 3.662065 4.526268 12.153626 2.547002 18 C 1.378657 6.015526 7.783863 6.865633 4.403985 19 C 6.838582 5.090708 4.838894 14.168405 3.864707 20 C 6.810388 4.650268 4.984057 13.510870 3.841248 21 C 6.032723 2.199831 1.321740 12.260714 3.532134 22 C 2.313047 6.492858 7.965921 7.770599 4.786521 23 C 7.377648 5.257621 5.110432 14.436946 4.329314 24 C 2.455896 6.719562 8.645108 5.390219 5.504282 25 C 6.432621 1.322165 1.354816 11.765976 4.084401 26 C 3.735007 7.950704 9.791250 4.831918 6.808003 27 C 2.834482 6.439205 8.540959 4.834573 5.528378 28 C 4.871456 8.791602 10.712837 3.509026 7.897642 29 C 4.217422 7.446947 9.579228 3.511681 6.820484 30 C 5.066254 8.568562 10.617657 2.595390 7.904913 31 C 6.467857 9.696380 11.761315 1.159592 9.225343 32 H 3.327042 4.964206 5.975472 10.936030 2.141887 33 H 2.939750 2.716228 4.201009 9.323322 2.162234 34 H 3.962215 3.304016 3.918040 10.953517 2.197181 35 H 2.797715 5.326784 7.104457 9.325302 2.824358 36 H 4.063492 5.509547 6.830675 11.073351 2.769543 37 H 3.273783 6.411327 7.882645 10.187640 3.500153 38 H 3.758186 2.000488 4.091744 9.617057 1.934365 39 H 5.238239 3.568282 4.854994 11.447921 2.707789 40 H 7.574956 5.907519 5.355618 15.011349 4.726909 41 H 7.550669 5.241572 5.596621 13.919700 4.710246 42 H 6.354491 3.227528 2.150735 12.856339 3.920774 43 H 3.355149 7.339164 8.710668 7.736962 5.802739 44 H 7.158006 2.101002 2.148895 11.966930 4.924219 45 H 4.091407 8.409903 10.102288 5.634197 7.118833 46 H 2.460312 5.628478 7.797407 5.654458 4.721699 47 H 5.835832 9.771878 11.632921 3.488634 8.887487 48 H 4.849657 7.531500 9.719605 3.493039 7.131848 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860589 4.490286 17 C 3.557350 3.645102 1.394742 3.617762 4.905883 18 C 3.671235 4.389525 5.883452 4.290835 2.217207 19 C 4.450872 4.387570 2.448597 4.881511 5.828530 20 C 4.735344 4.804602 2.437983 4.682951 6.160975 21 C 4.826772 2.529446 3.452179 6.031661 5.404309 22 C 3.915530 4.533653 6.174230 4.771494 2.436466 23 C 5.073162 5.078432 2.793470 5.202542 6.524792 24 C 4.936655 5.495306 7.011510 5.345926 3.583926 25 C 5.612033 3.472841 4.080530 6.529464 6.168724 26 C 6.158894 6.674298 8.317524 6.586555 4.723121 27 C 5.213674 5.677191 6.993848 5.423894 4.118816 28 C 7.350134 7.783907 9.412274 7.668366 5.971498 29 C 6.574613 6.944607 8.260491 6.691003 5.503747 30 C 7.530688 7.903251 9.389220 7.715760 6.299608 31 C 8.911127 9.225581 10.690008 9.029055 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618512 34 H 2.742823 1.089183 2.866754 4.223812 3.053047 35 H 2.164459 4.178691 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712797 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771365 3.750355 39 H 3.737023 3.885829 2.128281 3.605530 4.927424 40 H 5.167453 5.066104 3.424095 5.669149 6.472903 41 H 5.614123 5.714871 3.422368 5.378886 7.016231 42 H 4.981463 2.865658 3.744822 6.269340 5.554745 43 H 4.951057 5.404353 7.173267 5.815710 3.496371 44 H 6.468622 4.455866 4.879412 7.253568 7.021092 45 H 6.341201 6.895808 8.601044 6.865358 4.848990 46 H 4.563310 5.029598 6.129365 4.699313 3.712498 47 H 8.288474 8.711145 10.405278 8.628042 6.867636 48 H 7.039486 7.344157 8.494940 7.041086 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490674 4.159615 6.817207 4.214684 4.792354 22 C 6.646166 7.273233 1.367401 8.000513 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761989 1.475671 9.244403 9.134917 25 C 4.665162 4.190959 7.298573 5.279302 4.852620 26 C 9.114733 9.126649 2.510810 10.480568 10.494041 27 C 8.058025 7.516594 2.481969 9.365523 8.895329 28 C 10.301106 10.112687 3.780917 11.659908 11.493281 29 C 9.374971 8.680459 3.761655 10.664439 10.047838 30 C 10.420029 9.915775 4.270280 11.745827 11.293780 31 C 11.766764 11.134308 5.706053 13.077630 12.501994 32 H 2.754564 3.834601 4.311216 3.979140 4.803562 33 H 4.136552 4.474145 3.595209 5.461186 5.726722 34 H 2.925501 4.168560 4.665032 4.208028 5.167779 35 H 4.584853 3.832169 4.099937 5.608365 4.993955 36 H 3.407935 2.989433 5.353595 4.192835 3.844908 37 H 4.580516 4.618210 4.323664 5.546483 5.574693 38 H 4.000047 2.889827 4.899358 5.051129 4.203155 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387765 4.640395 7.064535 4.038738 5.153879 43 H 7.562228 8.310135 2.211255 8.906089 9.565533 44 H 5.550385 4.731347 8.028781 6.047005 5.284417 45 H 9.255535 9.529866 2.741096 10.621644 10.869815 46 H 7.277461 6.543040 2.667870 8.542940 7.913558 47 H 11.242526 11.148999 4.656681 12.608926 12.527318 48 H 9.698945 8.749930 4.629152 10.934654 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793843 8.835346 0.000000 24 C 7.815520 2.539695 9.776173 0.000000 25 C 2.088440 7.703355 5.338609 7.996094 0.000000 26 C 8.937126 3.036214 11.083957 1.399895 9.193771 27 C 7.882856 3.763270 9.709791 1.399801 7.701620 28 C 9.963264 4.416397 12.180088 2.421224 10.007239 29 C 9.026192 4.946946 10.938706 2.420743 8.650898 30 C 10.005057 5.212045 12.116560 2.794831 9.762546 31 C 11.234732 6.624041 13.387479 4.230629 10.839725 32 H 4.831028 4.224207 4.836035 5.693069 5.969551 33 H 3.243690 3.828590 6.113498 4.583699 3.882215 34 H 2.647356 4.487336 5.156665 5.919502 4.135011 35 H 6.336105 4.873694 5.751249 4.903361 6.507535 36 H 6.022386 5.793517 4.350093 6.404963 6.493071 37 H 6.910323 4.663012 5.961823 5.391766 7.550940 38 H 3.710505 5.645990 5.099920 5.567273 3.194693 39 H 4.616720 7.252122 3.371122 7.379533 4.215823 40 H 4.696470 8.505541 2.160668 9.964097 6.001003 41 H 5.604515 9.412641 2.142998 9.806287 5.337808 42 H 1.080399 6.909013 4.871762 8.183114 3.147900 43 H 7.603206 1.079780 9.804558 2.944166 8.505567 44 H 3.132249 8.544233 5.901766 8.590511 1.080246 45 H 9.154314 2.749591 11.339722 2.161278 9.635725 46 H 7.196506 4.020897 8.792430 2.144873 6.898357 47 H 10.862846 5.081891 13.177284 3.404603 10.968163 48 H 9.294901 5.885240 11.078797 3.404178 8.681341 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074900 7.518573 8.387756 33 H 5.724548 4.787464 6.794046 6.022759 6.923381 34 H 6.984833 6.322472 8.189319 7.630339 8.475169 35 H 6.201057 4.735816 7.148499 5.915661 7.027963 36 H 7.666697 6.401584 8.731060 7.638417 8.720952 37 H 6.497543 5.640474 7.608559 6.886944 7.780740 38 H 6.924816 5.149671 7.760972 6.221465 7.457383 39 H 8.772276 6.956581 9.650652 8.027888 9.321812 40 H 11.142445 10.192724 12.370521 11.518839 12.544978 41 H 11.187978 9.439860 12.114737 10.513991 11.810252 42 H 9.236962 8.417029 10.346147 9.618835 10.521060 43 H 2.934378 4.300237 4.263923 5.301908 5.288478 44 H 9.791096 8.146051 10.496855 8.975608 10.125474 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236371 3.322797 0.000000 34 H 9.838734 2.599351 1.779409 0.000000 35 H 8.276788 3.058763 4.259732 4.719458 0.000000 36 H 10.007176 2.497068 4.737582 4.538237 1.776550 37 H 9.099204 2.478859 4.892904 4.857137 1.774753 38 H 8.622233 4.034567 2.556318 3.475373 3.465768 39 H 10.471528 4.284515 4.507676 4.623012 3.500547 40 H 13.903431 4.514609 6.141098 4.682130 6.489103 41 H 12.955062 5.776758 6.575483 6.169364 5.545289 42 H 11.799514 4.751288 3.639660 2.544305 6.733428 43 H 6.629437 5.160917 4.660307 5.261526 5.932037 44 H 11.106848 6.907165 4.771393 5.186528 7.116385 45 H 4.584848 6.835914 5.985266 7.040345 6.638590 46 H 4.601286 5.572676 4.241931 5.787935 3.924634 47 H 2.673355 8.952496 7.710932 9.048760 8.151722 48 H 2.675252 8.048001 6.473071 8.134704 6.157082 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112133 4.660650 2.414700 0.000000 40 H 5.009894 6.209476 6.026407 4.947787 0.000000 41 H 4.499230 6.267755 4.753826 2.497873 4.296042 42 H 6.248805 7.041069 4.525602 5.267608 4.288031 43 H 6.833542 5.631233 6.633603 8.310237 9.343364 44 H 7.179930 8.307800 3.719951 4.594417 6.798931 45 H 7.953369 6.666521 7.480552 9.285830 11.195884 46 H 5.599774 5.074418 4.191331 5.927639 9.422289 47 H 9.703194 8.499247 8.807773 10.712408 13.282491 48 H 7.902968 7.329406 6.275515 7.992187 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055951 0.000000 43 H 10.455582 7.578039 0.000000 44 H 5.572007 4.163240 9.349227 0.000000 45 H 11.632932 9.331815 2.300117 10.314471 0.000000 46 H 8.414613 7.799089 4.763046 7.313940 4.292612 47 H 13.168795 11.199479 4.723377 11.467338 2.457635 48 H 10.448742 9.981415 6.318032 8.882873 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527781596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106039343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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= 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000107 -0.000001645 -0.000001082 2 9 0.000000067 -0.000001223 -0.000000425 3 9 -0.000000085 0.000000858 -0.000000310 4 8 -0.000000041 0.000000834 0.000000277 5 7 -0.000000113 -0.000000493 0.000001604 6 7 -0.000000014 -0.000000313 -0.000000775 7 7 0.000000133 0.000000323 0.000002094 8 7 -0.000000003 -0.000000495 0.000002622 9 7 -0.000000039 0.000001085 0.000000363 10 6 -0.000000012 0.000000096 -0.000000024 11 6 0.000000036 -0.000000232 -0.000000993 12 6 0.000000040 -0.000000663 0.000000664 13 6 -0.000000072 0.000000280 -0.000000037 14 6 -0.000000047 0.000000600 -0.000001614 15 6 0.000000026 -0.000000530 -0.000000870 16 6 0.000000065 -0.000000355 -0.000000396 17 6 -0.000000057 0.000001203 0.000000074 18 6 0.000000054 -0.000000627 -0.000000639 19 6 0.000000012 -0.000000214 -0.000000384 20 6 -0.000000089 0.000001384 -0.000000052 21 6 0.000000076 -0.000001021 0.000001725 22 6 0.000000072 -0.000001674 -0.000000911 23 6 -0.000000003 0.000000684 -0.000000135 24 6 0.000000013 -0.000000319 -0.000000486 25 6 -0.000000065 0.000000352 0.000002564 26 6 0.000000098 -0.000000782 -0.000000608 27 6 -0.000000005 0.000000527 -0.000000156 28 6 0.000000040 -0.000000352 -0.000000569 29 6 0.000000103 0.000000854 0.000000171 30 6 0.000000041 0.000000418 -0.000000031 31 6 -0.000000278 0.000000745 0.000000311 32 1 0.000000071 -0.000000725 -0.000001204 33 1 0.000000023 -0.000000736 0.000000794 34 1 0.000000092 -0.000001325 0.000000405 35 1 -0.000000062 0.000001091 -0.000001378 36 1 -0.000000043 0.000000866 -0.000001670 37 1 -0.000000011 0.000000354 -0.000002275 38 1 -0.000000032 0.000000877 0.000000893 39 1 -0.000000111 0.000001701 0.000000175 40 1 0.000000063 -0.000000731 -0.000000519 41 1 -0.000000130 0.000002060 0.000000070 42 1 0.000000062 -0.000001516 0.000001544 43 1 0.000000148 -0.000002167 -0.000000932 44 1 -0.000000038 0.000000816 0.000003111 45 1 0.000000079 -0.000001447 -0.000000884 46 1 -0.000000070 0.000000867 -0.000000013 47 1 0.000000015 -0.000000796 -0.000000501 48 1 -0.000000113 0.000001508 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000863 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 0.000000094 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= -3.23D-11 DEPred=-5.52D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.31217036D-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= 3.14411414D-03 Quartic linear search produced a step of -0.20716. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 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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 0.000018 0.000004 NO Predicted change in Energy=-3.387933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717614 2.594869 2 9 0 -3.548884 -0.960066 1.777148 3 9 0 -6.994219 -0.946760 -1.385124 4 8 0 -0.814728 0.224313 -1.276502 5 7 0 -2.100885 2.015148 0.698646 6 7 0 1.550639 -1.061468 0.252436 7 7 0 -1.835281 2.723430 -0.423121 8 7 0 -3.641094 3.568939 0.632022 9 7 0 8.615190 1.016047 -1.665446 10 6 0 -1.510278 -0.227875 -0.142805 11 6 0 -0.881169 -1.590441 0.278644 12 6 0 -1.349928 0.812071 0.993764 13 6 0 -2.997593 -0.431983 -0.467429 14 6 0 -0.814178 -2.562932 -0.903280 15 6 0 0.483995 -1.421578 0.894146 16 6 0 -3.942757 -0.784154 0.493867 17 6 0 -3.470353 -0.264277 -1.768842 18 6 0 2.651107 -0.991330 1.079929 19 6 0 -5.287148 -0.962661 0.219554 20 6 0 -4.810682 -0.433991 -2.097295 21 6 0 -3.184564 2.525711 1.303030 22 6 0 2.406357 -1.310057 2.386947 23 6 0 -5.698078 -0.780104 -1.091661 24 6 0 3.944749 -0.575510 0.504436 25 6 0 -2.785530 3.642721 -0.415878 26 6 0 5.143232 -0.716530 1.213984 27 6 0 3.977264 -0.024068 -0.781759 28 6 0 6.345930 -0.307019 0.661186 29 6 0 5.175246 0.386853 -1.344815 30 6 0 6.365627 0.248606 -0.623066 31 6 0 7.609852 0.672983 -1.200411 32 1 0 -1.538173 -2.008882 1.046699 33 1 0 -0.293299 1.071673 1.084142 34 1 0 -1.708883 0.423949 1.946042 35 1 0 -0.148198 -2.172069 -1.673111 36 1 0 -1.807155 -2.710118 -1.334741 37 1 0 -0.434980 -3.531419 -0.568725 38 1 0 -0.996040 1.174832 -1.371521 39 1 0 -2.754130 -0.000350 -2.537212 40 1 0 -5.985246 -1.232239 1.001565 41 1 0 -5.166320 -0.301455 -3.111703 42 1 0 -3.592574 2.113094 2.214369 43 1 0 3.089865 -1.315508 3.222836 44 1 0 -2.856017 4.391359 -1.191444 45 1 0 5.145771 -1.161710 2.202976 46 1 0 3.049063 0.078151 -1.331579 47 1 0 7.270704 -0.420652 1.215322 48 1 0 5.193822 0.815758 -2.340317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742511 4.676589 0.000000 4 O 4.605630 4.266514 6.290415 0.000000 5 N 5.066119 3.480196 6.087669 2.960152 0.000000 6 N 2.560480 5.323547 8.701113 3.096102 4.795654 7 N 5.960103 4.620147 6.403935 2.831143 1.352985 8 N 7.148129 4.672441 5.975271 4.776749 2.188824 9 N 9.352006 12.795357 15.734829 9.471086 11.019137 10 C 3.850980 2.894519 5.668665 1.404825 2.467389 11 C 2.836695 3.124034 6.368033 2.390864 3.829410 12 C 3.657739 2.930796 6.372646 2.405412 1.448595 13 C 5.008651 2.370848 4.132818 2.418723 2.855217 14 C 3.924680 4.151204 6.406021 2.812123 5.018028 15 C 1.746907 4.154130 7.832254 3.017839 4.304754 16 C 5.227053 1.353844 3.587265 3.733066 3.357159 17 C 6.243287 3.614463 3.609800 2.744715 3.627633 18 C 2.535912 6.239149 9.955441 4.363780 5.636108 19 C 6.532836 2.334024 2.342934 4.863088 4.387385 20 C 7.389352 4.108552 2.353285 4.132156 4.599844 21 C 5.930232 3.536687 5.813578 4.191246 1.341758 22 C 1.716892 5.996602 10.135647 5.113760 5.850007 23 C 7.487799 3.589080 1.339357 4.989001 4.894735 24 C 3.983821 7.610664 11.107173 5.144325 6.580191 25 C 7.092864 5.155358 6.302050 4.038594 2.088036 26 C 4.711250 8.713744 12.414753 6.525718 7.759180 27 C 4.967388 8.004187 11.026734 4.823863 6.579810 28 C 6.084898 9.978936 13.511337 7.437202 8.760282 29 C 6.286412 9.363294 12.242387 5.992568 7.731052 30 C 6.763061 10.272266 13.434848 7.210067 8.749253 31 C 8.194841 11.664051 14.694781 8.436863 9.985301 32 H 2.779299 2.382546 6.067150 3.302696 4.078064 33 H 3.339779 3.899622 7.421164 2.561747 2.075120 34 H 3.325808 2.308598 6.396115 3.350248 2.059509 35 H 4.385400 4.993786 6.960770 2.518771 5.193361 36 H 4.793107 3.972425 5.478832 3.098256 5.152580 37 H 3.834849 4.670264 7.097224 3.840662 5.928395 38 H 5.210812 4.581367 6.362350 0.972311 2.492469 39 H 6.448026 4.490700 4.494592 2.324036 3.867782 40 H 6.939642 2.571277 2.606878 5.834843 5.072035 41 H 8.342162 5.191410 2.595902 4.751921 5.411312 42 H 5.804354 3.104414 5.821533 4.844595 2.128883 43 H 2.454333 6.803627 11.093152 6.153125 6.663985 44 H 8.041782 6.158763 6.757052 4.640945 3.128745 45 H 4.446548 8.707412 12.660965 7.039559 8.054158 46 H 4.890842 7.367155 10.095584 3.866947 5.864787 47 H 6.788566 10.847585 14.509554 8.485245 9.696740 48 H 7.106885 9.825578 12.351810 6.130594 7.992908 6 7 8 9 10 6 N 0.000000 7 N 5.123113 0.000000 8 N 6.966983 2.255920 0.000000 9 N 7.609351 10.661654 12.728398 0.000000 10 C 3.196921 2.982349 4.422277 10.314595 0.000000 11 C 2.488812 4.473510 5.861849 10.037634 1.558840 12 C 3.531714 2.428256 3.602863 10.315841 1.548867 13 C 4.647673 3.362969 4.198841 11.763875 1.535951 14 C 3.030253 5.405445 6.924483 10.114492 2.552522 15 C 1.295839 4.929029 6.479995 8.866220 2.545057 16 C 5.505687 4.193503 4.365720 12.868776 2.575219 17 C 5.470963 3.662079 4.526241 12.153611 2.547002 18 C 1.378657 6.015503 7.783860 6.865633 4.403983 19 C 6.838579 5.090744 4.838907 14.168398 3.864707 20 C 6.810387 4.650288 4.984031 13.510853 3.841248 21 C 6.032723 2.199830 1.321740 12.260715 3.532125 22 C 2.313047 6.492841 7.965929 7.770602 4.786521 23 C 7.377646 5.257652 5.110426 14.436933 4.329314 24 C 2.455895 6.719532 8.645100 5.390219 5.504279 25 C 6.432604 1.322165 1.354816 11.765935 4.084403 26 C 3.735008 7.950666 9.791237 4.831918 6.807999 27 C 2.834479 6.439181 8.540952 4.834573 5.528374 28 C 4.871456 8.791561 10.712822 3.509026 7.897636 29 C 4.217419 7.446919 9.579218 3.511681 6.820480 30 C 5.066253 8.568525 10.617642 2.595390 7.904908 31 C 6.467856 9.696342 11.761300 1.159592 9.225337 32 H 3.327042 4.964214 5.975477 10.936028 2.141888 33 H 2.939750 2.716220 4.201010 9.323331 2.162235 34 H 3.962227 3.304016 3.918042 10.953534 2.197180 35 H 2.797716 5.326784 7.104445 9.325294 2.824356 36 H 4.063491 5.509563 6.830670 11.073344 2.769545 37 H 3.273781 6.411332 7.882642 10.187631 3.500153 38 H 3.758171 2.000486 4.091729 9.617033 1.934366 39 H 5.238238 3.568283 4.854954 11.447902 2.707789 40 H 7.574953 5.907559 5.355644 15.011344 4.726909 41 H 7.550668 5.241586 5.596583 13.919680 4.710246 42 H 6.354499 3.227528 2.150735 12.856359 3.920760 43 H 3.355149 7.339148 8.710681 7.736967 5.802741 44 H 7.157984 2.101002 2.148895 11.966870 4.924224 45 H 4.091410 8.409863 10.102274 5.634197 7.118829 46 H 2.460308 5.628464 7.797405 5.654457 4.721697 47 H 5.835833 9.771833 11.632903 3.488635 8.887481 48 H 4.849653 7.531477 9.719596 3.493039 7.131843 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529338 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891779 3.867122 2.493728 0.000000 16 C 3.173286 3.085546 1.393359 3.860581 4.490286 17 C 3.557357 3.645096 1.394742 3.617773 4.905886 18 C 3.671235 4.389529 5.883451 4.290834 2.217207 19 C 4.450871 4.387570 2.448597 4.881504 5.828530 20 C 4.735350 4.804596 2.437983 4.682959 6.160978 21 C 4.826770 2.529446 3.452163 6.031652 5.404314 22 C 3.915530 4.533659 6.174232 4.771492 2.436466 23 C 5.073165 5.078428 2.793470 5.202542 6.524795 24 C 4.936653 5.495309 7.011506 5.345923 3.583926 25 C 5.612035 3.472841 4.080544 6.529466 6.168718 26 C 6.158895 6.674297 8.317520 6.586557 4.723122 27 C 5.213670 5.677199 6.993842 5.423884 4.118813 28 C 7.350133 7.783906 9.412268 7.668366 5.971498 29 C 6.574608 6.944614 8.260484 6.690993 5.503745 30 C 7.530686 7.903254 9.389212 7.715755 6.299607 31 C 8.911124 9.225585 10.690000 9.029048 7.717007 32 H 1.093918 2.827722 2.628517 2.152571 2.111247 33 H 2.842757 1.091800 3.461438 4.175107 2.618508 34 H 2.742826 1.089183 2.866746 4.223813 3.053059 35 H 2.164460 4.178692 3.549735 1.090386 2.748402 36 H 2.171207 4.246976 2.712798 1.092624 3.446395 37 H 2.164373 4.705784 4.022903 1.092559 2.726890 38 H 3.222263 2.418968 2.721296 3.771367 3.750346 39 H 3.737033 3.885821 2.128282 3.605548 4.927429 40 H 5.167449 5.066106 3.424094 5.669138 6.472902 41 H 5.614131 5.714863 3.422368 5.378899 7.016236 42 H 4.981458 2.865658 3.744791 6.269326 5.554756 43 H 4.951057 5.404361 7.173271 5.815707 3.496371 44 H 6.468626 4.455866 4.879433 7.253573 7.021083 45 H 6.341204 6.895804 8.601043 6.865366 4.848993 46 H 4.563304 5.029610 6.129358 4.699297 3.712494 47 H 8.288474 8.711142 10.405273 8.628045 6.867637 48 H 7.039479 7.344166 8.494931 7.041071 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790904 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490674 4.159580 6.817214 4.214678 4.792317 22 C 6.646170 7.273236 1.367401 8.000518 8.541754 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890272 7.761984 1.475671 9.244401 9.134911 25 C 4.665193 4.190958 7.298554 5.279338 4.852627 26 C 9.114732 9.126644 2.510811 10.480567 10.494037 27 C 8.058021 7.516584 2.481969 9.365517 8.895318 28 C 10.301104 10.112678 3.780918 11.659905 11.493273 29 C 9.374966 8.680446 3.761655 10.664432 10.047824 30 C 10.420025 9.915763 4.270280 11.745822 11.293767 31 C 11.766759 11.134295 5.706053 13.077624 12.501979 32 H 2.754561 3.834611 4.311217 3.979140 4.803571 33 H 4.136552 4.474143 3.595208 5.461186 5.726720 34 H 2.925495 4.168549 4.665049 4.208019 5.167765 35 H 4.584843 3.832172 4.099937 5.608355 4.993957 36 H 3.407924 2.989449 5.353594 4.192826 3.844921 37 H 4.580509 4.618223 4.323662 5.546479 5.574707 38 H 4.000055 2.889831 4.899341 5.051139 4.203161 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387743 4.640345 7.064556 4.038705 5.153822 43 H 7.562234 8.310138 2.211255 8.906096 9.565538 44 H 5.550425 4.731358 8.028754 6.047053 5.284439 45 H 9.255537 9.529865 2.741097 10.621647 10.869815 46 H 7.277456 6.543029 2.667870 8.542933 7.913545 47 H 11.242525 11.148991 4.656681 12.608925 12.527311 48 H 9.698938 8.749914 4.629152 10.934644 10.085190 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 4.793820 8.835351 0.000000 24 C 7.815525 2.539696 9.776170 0.000000 25 C 2.088440 7.703345 5.338633 7.996067 0.000000 26 C 8.937127 3.036215 11.083954 1.399895 9.193736 27 C 7.882862 3.763272 9.709783 1.399801 7.701597 28 C 9.963264 4.416398 12.180082 2.421224 10.007201 29 C 9.026197 4.946948 10.938695 2.420743 8.650870 30 C 10.005059 5.212047 12.116551 2.794831 9.762511 31 C 11.234734 6.624043 13.387468 4.230629 10.839687 32 H 4.831029 4.224209 4.836041 5.693069 5.969560 33 H 3.243695 3.828587 6.113496 4.583701 3.882211 34 H 2.647358 4.487357 5.156652 5.919518 4.135013 35 H 6.336092 4.873693 5.751245 4.903359 6.507529 36 H 6.022375 5.793515 4.350094 6.404961 6.493080 37 H 6.910318 4.663007 5.961828 5.391762 7.550942 38 H 3.710490 5.645977 5.099928 5.567253 3.194683 39 H 4.616678 7.252123 3.371122 7.379526 4.215805 40 H 4.696476 8.505547 2.160668 9.964096 6.001047 41 H 5.604471 9.412644 2.142998 9.806281 5.337805 42 H 1.080399 6.909046 4.871712 8.183134 3.147900 43 H 7.603229 1.079780 9.804565 2.944167 8.505559 44 H 3.132249 8.544215 5.901806 8.590472 1.080246 45 H 9.154314 2.749590 11.339724 2.161278 9.635688 46 H 7.196514 4.020899 8.792419 2.144873 6.898343 47 H 10.862845 5.081892 13.177280 3.404603 10.968120 48 H 9.294906 5.885242 11.078782 3.404178 8.681316 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807300 6.140261 8.074902 7.518569 8.387755 33 H 5.724543 4.787478 6.794044 6.022773 6.923387 34 H 6.984846 6.322491 8.189333 7.630357 8.475186 35 H 6.201060 4.735806 7.148500 5.915650 7.027957 36 H 7.666699 6.401575 8.731060 7.638407 8.720946 37 H 6.497546 5.640461 7.608559 6.886930 7.780733 38 H 6.924792 5.149654 7.760947 6.221446 7.457360 39 H 8.772269 6.956569 9.650641 8.027873 9.321797 40 H 11.142445 10.192719 12.370520 11.518834 12.544975 41 H 11.187972 9.439848 12.114727 10.513974 11.810237 42 H 9.236982 8.417048 10.346167 9.618854 10.521080 43 H 2.934378 4.300241 4.263925 5.301913 5.288481 44 H 9.791047 8.146016 10.496800 8.975565 10.125422 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236379 3.322790 0.000000 34 H 9.838751 2.599351 1.779409 0.000000 35 H 8.276781 3.058763 4.259737 4.719461 0.000000 36 H 10.007170 2.497067 4.737584 4.538234 1.776550 37 H 9.099195 2.478860 4.892902 4.857140 1.774753 38 H 8.622210 4.034568 2.556319 3.475370 3.465767 39 H 10.471511 4.284527 4.507674 4.623001 3.500559 40 H 13.903426 4.514606 6.141098 4.682122 6.489091 41 H 12.955044 5.776770 6.575480 6.169349 5.545295 42 H 11.799533 4.751285 3.639668 2.544308 6.733412 43 H 6.629441 5.160918 4.660305 5.261549 5.932036 44 H 11.106791 6.907177 4.771387 5.186529 7.116380 45 H 4.584848 6.835919 5.985254 7.040356 6.638598 46 H 4.601286 5.572670 4.241954 5.787955 3.924616 47 H 2.673355 8.952499 7.710926 9.048773 8.151725 48 H 2.675251 8.047996 6.473091 8.134724 6.157065 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807085 0.000000 39 H 3.112160 4.660670 2.414699 0.000000 40 H 5.009879 6.209467 6.026417 4.947787 0.000000 41 H 4.499249 6.267773 4.753830 2.497872 4.296042 42 H 6.248782 7.041060 4.525586 5.267556 4.288010 43 H 6.833539 5.631228 6.633591 8.310239 9.343373 44 H 7.179946 8.307804 3.719945 4.594408 6.798987 45 H 7.953377 6.666531 7.480528 9.285827 11.195888 46 H 5.599760 5.074396 4.191320 5.927627 9.422283 47 H 9.703196 8.499251 8.807746 10.712398 13.282491 48 H 7.902953 7.329386 6.275499 7.992168 11.846266 41 42 43 44 45 41 H 0.000000 42 H 6.055887 0.000000 43 H 10.455586 7.578081 0.000000 44 H 5.572020 4.163240 9.349209 0.000000 45 H 11.632931 9.331835 2.300113 10.314421 0.000000 46 H 8.414598 7.799107 4.763050 7.313916 4.292613 47 H 13.168787 11.199499 4.723377 11.467278 2.457634 48 H 10.448720 9.981433 6.318037 8.882834 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832951 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528449231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106707010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000112 -0.000001921 -0.000001283 2 9 0.000000039 -0.000001162 -0.000000444 3 9 0.000000018 0.000000877 -0.000000241 4 8 -0.000000077 0.000000843 0.000000250 5 7 -0.000000079 -0.000000420 0.000001456 6 7 0.000000170 -0.000000203 -0.000000718 7 7 0.000000077 0.000000257 0.000001675 8 7 0.000000086 -0.000000594 0.000002683 9 7 0.000000002 0.000001091 0.000000371 10 6 0.000000095 -0.000000072 -0.000000030 11 6 -0.000000030 -0.000000108 -0.000001037 12 6 0.000000012 -0.000000714 0.000000814 13 6 0.000000007 0.000000362 -0.000000275 14 6 -0.000000093 0.000000528 -0.000001695 15 6 -0.000000071 -0.000000439 -0.000000650 16 6 -0.000000077 -0.000000500 -0.000000159 17 6 -0.000000086 0.000001139 0.000000029 18 6 0.000000034 -0.000000945 -0.000000780 19 6 0.000000096 -0.000000130 -0.000000310 20 6 -0.000000119 0.000001341 0.000000004 21 6 0.000000013 -0.000000713 0.000002062 22 6 0.000000080 -0.000001349 -0.000000851 23 6 -0.000000120 0.000000750 -0.000000387 24 6 0.000000070 -0.000000393 -0.000000472 25 6 -0.000000068 0.000000215 0.000002691 26 6 0.000000057 -0.000000758 -0.000000596 27 6 -0.000000040 0.000000507 -0.000000191 28 6 0.000000014 -0.000000489 -0.000000331 29 6 -0.000000076 0.000000902 0.000000146 30 6 0.000000017 0.000000431 -0.000000114 31 6 -0.000000169 0.000000837 0.000000274 32 1 0.000000152 -0.000000716 -0.000001207 33 1 -0.000000002 -0.000000694 0.000000752 34 1 0.000000101 -0.000001316 0.000000467 35 1 -0.000000057 0.000001115 -0.000001353 36 1 -0.000000059 0.000000882 -0.000001681 37 1 -0.000000039 0.000000364 -0.000002253 38 1 0.000000034 0.000000954 0.000000922 39 1 -0.000000126 0.000001605 0.000000164 40 1 0.000000024 -0.000000693 -0.000000515 41 1 -0.000000120 0.000002029 0.000000080 42 1 0.000000102 -0.000001473 0.000001629 43 1 0.000000134 -0.000002136 -0.000000933 44 1 -0.000000065 0.000000722 0.000003062 45 1 0.000000089 -0.000001469 -0.000000940 46 1 -0.000000034 0.000000913 0.000000031 47 1 0.000000069 -0.000000825 -0.000000519 48 1 -0.000000099 0.000001571 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000067 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= -1.23D-11 DEPred=-3.39D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.48359328D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93290 0.00000 0.00000 0.00002 0.00002 -2.93289 D90 0.21052 0.00000 0.00000 0.00002 0.00002 0.21054 D91 0.22427 0.00000 0.00000 0.00002 0.00002 0.22429 D92 -2.91549 0.00000 0.00000 0.00002 0.00002 -2.91547 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000023 0.000004 NO Predicted change in Energy=-2.353553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717609 2.594861 2 9 0 -3.548881 -0.960031 1.777152 3 9 0 -6.994220 -0.946775 -1.385116 4 8 0 -0.814731 0.224320 -1.276514 5 7 0 -2.100891 2.015151 0.698643 6 7 0 1.550642 -1.061464 0.252431 7 7 0 -1.835324 2.723421 -0.423140 8 7 0 -3.641104 3.568940 0.632052 9 7 0 8.615206 1.016032 -1.665427 10 6 0 -1.510277 -0.227868 -0.142814 11 6 0 -0.881167 -1.590433 0.278635 12 6 0 -1.349922 0.812080 0.993753 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814176 -2.562925 -0.903289 15 6 0 0.483995 -1.421571 0.894139 16 6 0 -3.942757 -0.784137 0.493869 17 6 0 -3.470355 -0.264296 -1.768849 18 6 0 2.651109 -0.991328 1.079926 19 6 0 -5.287147 -0.962649 0.219560 20 6 0 -4.810684 -0.434016 -2.097298 21 6 0 -3.184550 2.525721 1.303058 22 6 0 2.406354 -1.310050 2.386944 23 6 0 -5.698079 -0.780113 -1.091658 24 6 0 3.944753 -0.575512 0.504437 25 6 0 -2.785574 3.642710 -0.415877 26 6 0 5.143235 -0.716553 1.213982 27 6 0 3.977272 -0.024053 -0.781751 28 6 0 6.345936 -0.307045 0.661188 29 6 0 5.175257 0.386866 -1.344802 30 6 0 6.365637 0.248599 -0.623057 31 6 0 7.609866 0.672972 -1.200396 32 1 0 -1.538172 -2.008874 1.046690 33 1 0 -0.293293 1.071689 1.084116 34 1 0 -1.708861 0.423957 1.946037 35 1 0 -0.148193 -2.172064 -1.673118 36 1 0 -1.807153 -2.710107 -1.334754 37 1 0 -0.434983 -3.531413 -0.568731 38 1 0 -0.996056 1.174836 -1.371539 39 1 0 -2.754133 -0.000382 -2.537224 40 1 0 -5.985244 -1.232215 1.001576 41 1 0 -5.166323 -0.301498 -3.111708 42 1 0 -3.592529 2.113114 2.214415 43 1 0 3.089860 -1.315498 3.222835 44 1 0 -2.856089 4.391338 -1.191450 45 1 0 5.145772 -1.161747 2.202967 46 1 0 3.049071 0.078182 -1.331569 47 1 0 7.270711 -0.420695 1.215321 48 1 0 5.193836 0.815785 -2.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605634 4.266514 6.290416 0.000000 5 N 5.066117 3.480167 6.087670 2.960157 0.000000 6 N 2.560480 5.323551 8.701114 3.096111 4.795661 7 N 5.960116 4.620106 6.403901 2.831142 1.352985 8 N 7.148119 4.672401 5.975285 4.776765 2.188824 9 N 9.352004 12.795358 15.734846 9.471103 11.019156 10 C 3.850980 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124045 6.368028 2.390864 3.829409 12 C 3.657737 2.930787 6.372652 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418724 2.855215 14 C 3.924679 4.151222 6.406016 2.812122 5.018028 15 C 1.746906 4.154133 7.832250 3.017844 4.304755 16 C 5.227048 1.353844 3.587265 3.733066 3.357144 17 C 6.243280 3.614462 3.609800 2.744717 3.627648 18 C 2.535912 6.239148 9.955440 4.363789 5.636115 19 C 6.532828 2.334024 2.342933 4.863089 4.387373 20 C 7.389343 4.108553 2.353285 4.132158 4.599858 21 C 5.930216 3.536660 5.813612 4.191262 1.341758 22 C 1.716892 5.996597 10.135640 5.113766 5.850007 23 C 7.487790 3.589080 1.339356 4.989002 4.894736 24 C 3.983820 7.610664 11.107177 5.144337 6.580202 25 C 7.092869 5.155311 6.302023 4.038602 2.088036 26 C 4.711249 8.713743 12.414755 6.525732 7.759198 27 C 4.967388 8.004187 11.026745 4.823876 6.579816 28 C 6.084897 9.978936 13.511343 7.437217 8.760302 29 C 6.286411 9.363295 12.242401 5.992582 7.731061 30 C 6.763060 10.272266 13.434859 7.210083 8.749268 31 C 8.194839 11.664052 14.694796 8.436878 9.985318 32 H 2.779296 2.382561 6.067140 3.302695 4.078059 33 H 3.339794 3.899620 7.421168 2.561739 2.075120 34 H 3.325791 2.308596 6.396132 3.350247 2.059509 35 H 4.385397 4.993803 6.960774 2.518774 5.193366 36 H 4.793107 3.972448 5.478827 3.098250 5.152577 37 H 3.834848 4.670282 7.097212 3.840663 5.928394 38 H 5.210824 4.581357 6.362341 0.972311 2.492478 39 H 6.448020 4.490700 4.494591 2.324039 3.867807 40 H 6.939634 2.571278 2.606877 5.834843 5.072017 41 H 8.342152 5.191410 2.595903 4.751923 5.411332 42 H 5.804324 3.104404 5.821601 4.844614 2.128884 43 H 2.454333 6.803619 11.093144 6.153131 6.663983 44 H 8.041792 6.158710 6.757003 4.640950 3.128744 45 H 4.446546 8.707410 12.660962 7.039571 8.054178 46 H 4.890842 7.367156 10.095598 3.866957 5.864786 47 H 6.788565 10.847585 14.509559 8.485261 9.696763 48 H 7.106885 9.825579 12.351830 6.130607 7.992914 6 7 8 9 10 6 N 0.000000 7 N 5.123136 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661709 12.728428 0.000000 10 C 3.196925 2.982339 4.422283 10.314604 0.000000 11 C 2.488813 4.473504 5.861850 10.037636 1.558840 12 C 3.531713 2.428256 3.602863 10.315843 1.548868 13 C 4.647677 3.362942 4.198848 11.763887 1.535951 14 C 3.030254 5.405436 6.924490 10.114496 2.552523 15 C 1.295840 4.929039 6.479995 8.866221 2.545058 16 C 5.505691 4.193464 4.365703 12.868784 2.575220 17 C 5.470965 3.662064 4.526276 12.153630 2.547002 18 C 1.378657 6.015533 7.783866 6.865633 4.403986 19 C 6.838582 5.090703 4.838894 14.168407 3.864707 20 C 6.810388 4.650267 4.984067 13.510873 3.841249 21 C 6.032724 2.199831 1.321740 12.260722 3.532136 22 C 2.313047 6.492864 7.965923 7.770599 4.786522 23 C 7.377648 5.257618 5.110439 14.436948 4.329314 24 C 2.455896 6.719572 8.645114 5.390218 5.504284 25 C 6.432625 1.322165 1.354816 11.765994 4.084400 26 C 3.735006 7.950715 9.791257 4.831917 6.808005 27 C 2.834482 6.439215 8.540965 4.834573 5.528379 28 C 4.871456 8.791616 10.712846 3.509025 7.897644 29 C 4.217422 7.446958 9.579236 3.511681 6.820487 30 C 5.066254 8.568575 10.617666 2.595390 7.904915 31 C 6.467857 9.696395 11.761327 1.159592 9.225345 32 H 3.327041 4.964203 5.975471 10.936029 2.141887 33 H 2.939751 2.716229 4.201008 9.323328 2.162234 34 H 3.962213 3.304017 3.918040 10.953519 2.197182 35 H 2.797715 5.326784 7.104461 9.325297 2.824359 36 H 4.063491 5.509543 6.830676 11.073347 2.769543 37 H 3.273784 6.411326 7.882645 10.187636 3.500153 38 H 3.758190 2.000487 4.091747 9.617066 1.934365 39 H 5.238239 3.568285 4.855006 11.447925 2.707789 40 H 7.574956 5.907513 5.355617 15.011351 4.726909 41 H 7.550669 5.241573 5.596635 13.919704 4.710247 42 H 6.354490 3.227529 2.150735 12.856344 3.920778 43 H 3.355149 7.339171 8.710670 7.736962 5.802740 44 H 7.158011 2.101002 2.148895 11.966953 4.924217 45 H 4.091406 8.409914 10.102295 5.634196 7.118834 46 H 2.460313 5.628485 7.797412 5.654457 4.721701 47 H 5.835832 9.771893 11.632931 3.488633 8.887489 48 H 4.849657 7.531511 9.719613 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173290 3.085544 1.393360 3.860590 4.490286 17 C 3.557347 3.645105 1.394742 3.617758 4.905881 18 C 3.671235 4.389527 5.883453 4.290834 2.217207 19 C 4.450872 4.387571 2.448597 4.881510 5.828529 20 C 4.735341 4.804605 2.437984 4.682946 6.160973 21 C 4.826773 2.529446 3.452184 6.031663 5.404309 22 C 3.915531 4.533654 6.174230 4.771493 2.436466 23 C 5.073160 5.078434 2.793471 5.202539 6.524791 24 C 4.936654 5.495309 7.011512 5.345924 3.583926 25 C 5.612032 3.472841 4.080527 6.529463 6.168725 26 C 6.158893 6.674302 8.317525 6.586553 4.723121 27 C 5.213674 5.677193 6.993850 5.423893 4.118816 28 C 7.350133 7.783911 9.412276 7.668363 5.971498 29 C 6.574613 6.944609 8.260494 6.691002 5.503747 30 C 7.530688 7.903255 9.389222 7.715758 6.299608 31 C 8.911126 9.225586 10.690011 9.029052 7.717008 32 H 1.093918 2.827723 2.628512 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742822 1.089183 2.866756 4.223812 3.053045 35 H 2.164459 4.178692 3.549740 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721289 3.771365 3.750357 39 H 3.737020 3.885833 2.128282 3.605524 4.927423 40 H 5.167452 5.066105 3.424095 5.669149 6.472902 41 H 5.614119 5.714874 3.422368 5.378880 7.016229 42 H 4.981465 2.865658 3.744830 6.269344 5.554744 43 H 4.951057 5.404355 7.173268 5.815709 3.496371 44 H 6.468620 4.455866 4.879407 7.253566 7.021093 45 H 6.341200 6.895812 8.601045 6.865355 4.848989 46 H 4.563311 5.029599 6.129367 4.699313 3.712498 47 H 8.288473 8.711150 10.405280 8.628039 6.867636 48 H 7.039486 7.344159 8.494943 7.041086 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790906 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490676 4.159626 6.817209 4.214689 4.792366 22 C 6.646166 7.273233 1.367401 8.000512 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761991 1.475671 9.244404 9.134918 25 C 4.665156 4.190961 7.298579 5.279297 4.852623 26 C 9.114734 9.126650 2.510810 10.480568 10.494042 27 C 8.058026 7.516596 2.481969 9.365524 8.895331 28 C 10.301107 10.112689 3.780917 11.659909 11.493283 29 C 9.374973 8.680462 3.761655 10.664441 10.047841 30 C 10.420031 9.915777 4.270280 11.745829 11.293782 31 C 11.766766 11.134311 5.706052 13.077632 12.501996 32 H 2.754563 3.834598 4.311215 3.979138 4.803558 33 H 4.136552 4.474146 3.595213 5.461187 5.726724 34 H 2.925503 4.168564 4.665031 4.208031 5.167783 35 H 4.584854 3.832167 4.099936 5.608366 4.993953 36 H 3.407936 2.989427 5.353595 4.192834 3.844901 37 H 4.580515 4.618205 4.323663 5.546480 5.574687 38 H 4.000046 2.889828 4.899363 5.051128 4.203156 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387772 4.640409 7.064534 4.038749 5.153896 43 H 7.562228 8.310136 2.211255 8.906088 9.565533 44 H 5.550377 4.731346 8.028790 6.046996 5.284416 45 H 9.255536 9.529867 2.741096 10.621644 10.869815 46 H 7.277463 6.543043 2.667870 8.542941 7.913560 47 H 11.242528 11.149001 4.656681 12.608927 12.527319 48 H 9.698947 8.749933 4.629152 10.934656 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793853 8.835346 0.000000 24 C 7.815523 2.539695 9.776174 0.000000 25 C 2.088440 7.703360 5.338607 7.996104 0.000000 26 C 8.937129 3.036215 11.083957 1.399895 9.193782 27 C 7.882859 3.763270 9.709793 1.399801 7.701630 28 C 9.963269 4.416397 12.180089 2.421224 10.007253 29 C 9.026197 4.946946 10.938709 2.420743 8.650911 30 C 10.005063 5.212045 12.116562 2.794831 9.762561 31 C 11.234739 6.624041 13.387482 4.230628 10.839741 32 H 4.831028 4.224207 4.836032 5.693069 5.969549 33 H 3.243688 3.828594 6.113499 4.583702 3.882215 34 H 2.647355 4.487335 5.156669 5.919502 4.135011 35 H 6.336108 4.873693 5.751249 4.903358 6.507537 36 H 6.022389 5.793517 4.350090 6.404962 6.493068 37 H 6.910324 4.663011 5.961818 5.391765 7.550939 38 H 3.710508 5.645994 5.099920 5.567279 3.194694 39 H 4.616732 7.252122 3.371122 7.379535 4.215829 40 H 4.696473 8.505541 2.160668 9.964098 6.000996 41 H 5.604529 9.412640 2.142998 9.806288 5.337813 42 H 1.080399 6.909010 4.871778 8.183114 3.147900 43 H 7.603205 1.079780 9.804558 2.944166 8.505573 44 H 3.132249 8.544240 5.901760 8.590522 1.080246 45 H 9.154317 2.749591 11.339722 2.161278 9.635736 46 H 7.196508 4.020897 8.792432 2.144873 6.898364 47 H 10.862851 5.081891 13.177285 3.404603 10.968178 48 H 9.294906 5.885239 11.078800 3.404178 8.681353 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724553 4.787466 6.794051 6.022762 6.923385 34 H 6.984833 6.322472 8.189320 7.630339 8.475170 35 H 6.201054 4.735815 7.148495 5.915659 7.027959 36 H 7.666695 6.401583 8.731057 7.638415 8.720949 37 H 6.497540 5.640474 7.608556 6.886943 7.780738 38 H 6.924823 5.149677 7.760979 6.221472 7.457390 39 H 8.772278 6.956583 9.650654 8.027892 9.321815 40 H 11.142445 10.192725 12.370522 11.518841 12.544980 41 H 11.187978 9.439862 12.114738 10.513994 11.810254 42 H 9.236962 8.417029 10.346148 9.618837 10.521062 43 H 2.934378 4.300237 4.263924 5.301908 5.288478 44 H 9.791110 8.146063 10.496872 8.975624 10.125492 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236375 3.322798 0.000000 34 H 9.838735 2.599351 1.779409 0.000000 35 H 8.276784 3.058762 4.259732 4.719458 0.000000 36 H 10.007173 2.497069 4.737582 4.538238 1.776550 37 H 9.099200 2.478858 4.892905 4.857136 1.774753 38 H 8.622241 4.034567 2.556317 3.475374 3.465770 39 H 10.471532 4.284511 4.507679 4.623016 3.500544 40 H 13.903432 4.514608 6.141099 4.682133 6.489104 41 H 12.955065 5.776754 6.575485 6.169369 5.545286 42 H 11.799517 4.751289 3.639657 2.544304 6.733433 43 H 6.629437 5.160917 4.660311 5.261525 5.932035 44 H 11.106868 6.907162 4.771394 5.186528 7.116386 45 H 4.584848 6.835913 5.985272 7.040345 6.638586 46 H 4.601286 5.572676 4.241931 5.787933 3.924634 47 H 2.673354 8.952495 7.710938 9.048762 8.151718 48 H 2.675251 8.048001 6.473073 8.134704 6.157080 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807086 0.000000 39 H 3.112124 4.660643 2.414703 0.000000 40 H 5.009895 6.209474 6.026406 4.947787 0.000000 41 H 4.499221 6.267747 4.753828 2.497872 4.296041 42 H 6.248810 7.041071 4.525606 5.267622 4.288041 43 H 6.833541 5.631232 6.633608 8.310238 9.343364 44 H 7.179925 8.307798 3.719952 4.594421 6.798921 45 H 7.953367 6.666517 7.480559 9.285831 11.195884 46 H 5.599775 5.074419 4.191336 5.927642 9.422290 47 H 9.703190 8.499243 8.807781 10.712411 13.282492 48 H 7.902967 7.329406 6.275522 7.992191 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055969 0.000000 43 H 10.455582 7.578035 0.000000 44 H 5.572009 4.163240 9.349235 0.000000 45 H 11.632931 9.331814 2.300118 10.314484 0.000000 46 H 8.414615 7.799089 4.763046 7.313949 4.292612 47 H 13.168797 11.199480 4.723378 11.467357 2.457635 48 H 10.448746 9.981417 6.318032 8.882889 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524851863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103109703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2702 1946. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2412 764. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000119 -0.000001445 -0.000000911 2 9 0.000000106 -0.000001267 -0.000000444 3 9 -0.000000215 0.000000915 -0.000000343 4 8 -0.000000211 0.000000809 0.000000208 5 7 0.000000058 -0.000000489 0.000001572 6 7 -0.000000175 -0.000000192 -0.000000730 7 7 -0.000000187 0.000000183 0.000002564 8 7 -0.000000226 -0.000000157 0.000002432 9 7 -0.000000231 0.000001132 0.000000450 10 6 -0.000000119 0.000000189 0.000000074 11 6 0.000000018 -0.000000297 -0.000000884 12 6 -0.000000056 -0.000000511 0.000000553 13 6 -0.000000140 0.000000163 0.000000005 14 6 -0.000000028 0.000000669 -0.000001552 15 6 0.000000220 -0.000000791 -0.000001254 16 6 0.000000258 -0.000000179 -0.000000637 17 6 0.000000080 0.000001185 0.000000229 18 6 0.000000025 -0.000000449 -0.000000571 19 6 -0.000000043 -0.000000231 -0.000000390 20 6 -0.000000026 0.000001441 -0.000000128 21 6 0.000000335 -0.000001429 0.000001520 22 6 0.000000139 -0.000001951 -0.000000962 23 6 0.000000052 0.000000590 0.000000049 24 6 -0.000000029 -0.000000270 -0.000000473 25 6 0.000000122 0.000000423 0.000002450 26 6 0.000000033 -0.000000858 -0.000000617 27 6 -0.000000067 0.000000475 -0.000000055 28 6 0.000000038 -0.000000408 -0.000000307 29 6 -0.000000160 0.000000866 -0.000000019 30 6 -0.000000152 0.000000375 0.000000154 31 6 0.000000409 0.000000854 -0.000000019 32 1 0.000000040 -0.000000762 -0.000001168 33 1 0.000000057 -0.000000828 0.000000833 34 1 0.000000111 -0.000001286 0.000000335 35 1 -0.000000058 0.000001075 -0.000001396 36 1 -0.000000016 0.000000871 -0.000001646 37 1 0.000000009 0.000000347 -0.000002286 38 1 -0.000000042 0.000000815 0.000000880 39 1 -0.000000065 0.000001776 0.000000190 40 1 0.000000063 -0.000000724 -0.000000510 41 1 -0.000000151 0.000002093 0.000000038 42 1 0.000000008 -0.000001553 0.000001609 43 1 0.000000127 -0.000002212 -0.000000951 44 1 -0.000000048 0.000000869 0.000003172 45 1 0.000000095 -0.000001423 -0.000000887 46 1 -0.000000051 0.000000822 -0.000000044 47 1 0.000000048 -0.000000751 -0.000000482 48 1 -0.000000076 0.000001528 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 RMS 0.000000875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000141 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 219 DE= 3.41D-11 DEPred=-2.35D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.44443517D-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: 0.27636 0.72364 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 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 -0.00000 1.94786 A26 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 -0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A49 2.11245 0.00000 -0.00000 0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 0.00000 1.92155 A58 2.11200 0.00000 -0.00000 0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 0.00000 2.10615 A73 2.07540 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.044093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717603 2.594869 2 9 0 -3.548888 -0.960058 1.777147 3 9 0 -6.994216 -0.946771 -1.385134 4 8 0 -0.814728 0.224321 -1.276500 5 7 0 -2.100893 2.015150 0.698651 6 7 0 1.550641 -1.061465 0.252435 7 7 0 -1.835299 2.723430 -0.423119 8 7 0 -3.641105 3.568939 0.632037 9 7 0 8.615199 1.016029 -1.665448 10 6 0 -1.510278 -0.227870 -0.142804 11 6 0 -0.881168 -1.590435 0.278644 12 6 0 -1.349932 0.812075 0.993767 13 6 0 -2.997592 -0.431981 -0.467431 14 6 0 -0.814177 -2.562927 -0.903280 15 6 0 0.483996 -1.421571 0.894146 16 6 0 -3.942759 -0.784151 0.493864 17 6 0 -3.470350 -0.264283 -1.768846 18 6 0 2.651109 -0.991326 1.079928 19 6 0 -5.287148 -0.962662 0.219548 20 6 0 -4.810678 -0.434001 -2.097302 21 6 0 -3.184568 2.525713 1.303043 22 6 0 2.406358 -1.310047 2.386947 23 6 0 -5.698076 -0.780112 -1.091669 24 6 0 3.944752 -0.575511 0.504434 25 6 0 -2.785549 3.642720 -0.415870 26 6 0 5.143235 -0.716537 1.213982 27 6 0 3.977269 -0.024067 -0.781760 28 6 0 6.345934 -0.307030 0.661183 29 6 0 5.175252 0.386850 -1.344816 30 6 0 6.365633 0.248597 -0.623068 31 6 0 7.609860 0.672970 -1.200413 32 1 0 -1.538171 -2.008876 1.046700 33 1 0 -0.293303 1.071681 1.084142 34 1 0 -1.708883 0.423951 1.946045 35 1 0 -0.148197 -2.172064 -1.673110 36 1 0 -1.807155 -2.710111 -1.334741 37 1 0 -0.434981 -3.531413 -0.568723 38 1 0 -0.996042 1.174840 -1.371518 39 1 0 -2.754126 -0.000358 -2.537215 40 1 0 -5.985247 -1.232239 1.001559 41 1 0 -5.166314 -0.301470 -3.111711 42 1 0 -3.592569 2.113098 2.214386 43 1 0 3.089866 -1.315496 3.222836 44 1 0 -2.856044 4.391356 -1.191438 45 1 0 5.145773 -1.161718 2.202972 46 1 0 3.049068 0.078157 -1.331579 47 1 0 7.270709 -0.420668 1.215319 48 1 0 5.193830 0.815757 -2.340317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442557 0.000000 3 F 8.742511 4.676589 0.000000 4 O 4.605627 4.266514 6.290415 0.000000 5 N 5.066116 3.480187 6.087671 2.960154 0.000000 6 N 2.560480 5.323553 8.701113 3.096104 4.795662 7 N 5.960102 4.620134 6.403926 2.831143 1.352985 8 N 7.148123 4.672429 5.975280 4.776755 2.188824 9 N 9.352005 12.795365 15.734833 9.471093 11.019158 10 C 3.850978 2.894519 5.668666 1.404825 2.467389 11 C 2.836695 3.124038 6.368031 2.390864 3.829410 12 C 3.657736 2.930793 6.372649 2.405412 1.448595 13 C 5.008651 2.370848 4.132818 2.418723 2.855217 14 C 3.924681 4.151207 6.406014 2.812125 5.018028 15 C 1.746906 4.154135 7.832254 3.017838 4.304756 16 C 5.227054 1.353844 3.587265 3.733066 3.357155 17 C 6.243284 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239155 9.955441 4.363780 5.636116 19 C 6.532838 2.334024 2.342933 4.863088 4.387382 20 C 7.389350 4.108552 2.353286 4.132157 4.599850 21 C 5.930226 3.536679 5.813593 4.191252 1.341758 22 C 1.716892 5.996607 10.135647 5.113758 5.850008 23 C 7.487799 3.589080 1.339357 4.989001 4.894737 24 C 3.983821 7.610671 11.107174 5.144328 6.580203 25 C 7.092862 5.155344 6.302045 4.038597 2.088036 26 C 4.711250 8.713751 12.414754 6.525721 7.759193 27 C 4.967388 8.004194 11.026737 4.823868 6.579824 28 C 6.084898 9.978944 13.511339 7.437206 8.760298 29 C 6.286412 9.363302 12.242390 5.992574 7.731068 30 C 6.763060 10.272273 13.434851 7.210073 8.749270 31 C 8.194840 11.664059 14.694785 8.436869 9.985320 32 H 2.779297 2.382552 6.067150 3.302696 4.078061 33 H 3.339779 3.899621 7.421166 2.561745 2.075119 34 H 3.325802 2.308598 6.396122 3.350248 2.059509 35 H 4.385400 4.993789 6.960765 2.518775 5.193364 36 H 4.793108 3.972426 5.478824 3.098257 5.152578 37 H 3.834851 4.670267 7.097215 3.840664 5.928395 38 H 5.210810 4.581364 6.362350 0.972311 2.492472 39 H 6.448022 4.490700 4.494592 2.324037 3.867792 40 H 6.939645 2.571278 2.606877 5.834843 5.072030 41 H 8.342159 5.191410 2.595902 4.751921 5.411321 42 H 5.804345 3.104412 5.821559 4.844602 2.128883 43 H 2.454333 6.803631 11.093153 6.153122 6.663985 44 H 8.041781 6.158746 6.757039 4.640946 3.128744 45 H 4.446547 8.707418 12.660965 7.039560 8.054170 46 H 4.890842 7.367162 10.095587 3.866951 5.864800 47 H 6.788566 10.847592 14.509556 8.485250 9.696757 48 H 7.106885 9.825585 12.351815 6.130601 7.992925 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966991 2.255920 0.000000 9 N 7.609352 10.661684 12.728423 0.000000 10 C 3.196924 2.982346 4.422280 10.314602 0.000000 11 C 2.488813 4.473507 5.861850 10.037635 1.558840 12 C 3.531720 2.428256 3.602863 10.315854 1.548867 13 C 4.647675 3.362961 4.198845 11.763881 1.535951 14 C 3.030252 5.405443 6.924485 10.114492 2.552522 15 C 1.295839 4.929031 6.479996 8.866221 2.545057 16 C 5.505691 4.193491 4.365717 12.868783 2.575219 17 C 5.470962 3.662076 4.526255 12.153615 2.547002 18 C 1.378657 6.015515 7.783867 6.865633 4.403985 19 C 6.838582 5.090732 4.838906 14.168404 3.864707 20 C 6.810386 4.650283 4.984047 13.510857 3.841248 21 C 6.032730 2.199831 1.321740 12.260733 3.532130 22 C 2.313047 6.492847 7.965929 7.770601 4.786521 23 C 7.377646 5.257642 5.110434 14.436938 4.329314 24 C 2.455896 6.719550 8.645113 5.390219 5.504283 25 C 6.432615 1.322165 1.354817 11.765968 4.084402 26 C 3.735007 7.950686 9.791251 4.831918 6.808003 27 C 2.834480 6.439201 8.540968 4.834573 5.528379 28 C 4.871456 8.791586 10.712840 3.509026 7.897641 29 C 4.217420 7.446943 9.579237 3.511681 6.820486 30 C 5.066253 8.568551 10.617663 2.595390 7.904914 31 C 6.467856 9.696371 11.761323 1.159592 9.225344 32 H 3.327041 4.964209 5.975475 10.936028 2.141888 33 H 2.939758 2.716222 4.201009 9.323344 2.162235 34 H 3.962230 3.304016 3.918042 10.953543 2.197181 35 H 2.797714 5.326786 7.104451 9.325293 2.824357 36 H 4.063490 5.509557 6.830671 11.073343 2.769544 37 H 3.273781 6.411330 7.882643 10.187629 3.500153 38 H 3.758175 2.000486 4.091736 9.617046 1.934366 39 H 5.238236 3.568286 4.854974 11.447906 2.707789 40 H 7.574956 5.907545 5.355638 15.011351 4.726909 41 H 7.550666 5.241584 5.596605 13.919683 4.710246 42 H 6.354504 3.227528 2.150735 12.856371 3.920767 43 H 3.355149 7.339153 8.710678 7.736965 5.802740 44 H 7.157995 2.101002 2.148895 11.966909 4.924222 45 H 4.091408 8.409882 10.102286 5.634197 7.118832 46 H 2.460310 5.628482 7.797420 5.654457 4.721703 47 H 5.835833 9.771859 11.632922 3.488634 8.887486 48 H 4.849655 7.531502 9.719617 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173287 3.085546 1.393359 3.860580 4.490288 17 C 3.557353 3.645099 1.394742 3.617765 4.905883 18 C 3.671235 4.389534 5.883453 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881502 5.828532 20 C 4.735347 4.804599 2.437983 4.682951 6.160976 21 C 4.826771 2.529446 3.452172 6.031656 5.404314 22 C 3.915530 4.533659 6.174233 4.771493 2.436466 23 C 5.073163 5.078430 2.793471 5.202536 6.524794 24 C 4.936654 5.495318 7.011510 5.345923 3.583926 25 C 5.612034 3.472841 4.080540 6.529465 6.168720 26 C 6.158894 6.674306 8.317523 6.586555 4.723121 27 C 5.213672 5.677209 6.993847 5.423885 4.118815 28 C 7.350134 7.783917 9.412272 7.668364 5.971498 29 C 6.574610 6.944624 8.260489 6.690994 5.503746 30 C 7.530687 7.903265 9.389218 7.715754 6.299608 31 C 8.911125 9.225597 10.690006 9.029048 7.717008 32 H 1.093918 2.827720 2.628517 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175108 2.618510 34 H 2.742824 1.089183 2.866750 4.223812 3.053057 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418969 2.721296 3.771368 3.750346 39 H 3.737029 3.885826 2.128282 3.605538 4.927425 40 H 5.167450 5.066106 3.424095 5.669136 6.472905 41 H 5.614127 5.714867 3.422368 5.378889 7.016232 42 H 4.981461 2.865658 3.744805 6.269331 5.554755 43 H 4.951057 5.404360 7.173271 5.815709 3.496371 44 H 6.468624 4.455866 4.879426 7.253571 7.021085 45 H 6.341203 6.895812 8.601045 6.865362 4.848991 46 H 4.563307 5.029619 6.129363 4.699300 3.712496 47 H 8.288474 8.711153 10.405277 8.628042 6.867637 48 H 7.039482 7.344177 8.494937 7.041074 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790903 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490677 4.159598 6.817219 4.214684 4.792336 22 C 6.646173 7.273234 1.367401 8.000520 8.541753 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761984 1.475671 9.244405 9.134912 25 C 4.665183 4.190962 7.298565 5.279327 4.852629 26 C 9.114737 9.126645 2.510810 10.480571 10.494037 27 C 8.058026 7.516586 2.481969 9.365522 8.895320 28 C 10.301109 10.112680 3.780918 11.659910 11.493275 29 C 9.374972 8.680450 3.761655 10.664438 10.047827 30 C 10.420031 9.915766 4.270280 11.745827 11.293770 31 C 11.766765 11.134298 5.706053 13.077629 12.501982 32 H 2.754564 3.834609 4.311216 3.979142 4.803570 33 H 4.136553 4.474144 3.595216 5.461187 5.726722 34 H 2.925498 4.168555 4.665051 4.208024 5.167772 35 H 4.584843 3.832166 4.099936 5.608354 4.993950 36 H 3.407921 2.989439 5.353594 4.192821 3.844909 37 H 4.580507 4.618214 4.323662 5.546474 5.574696 38 H 4.000054 2.889834 4.899345 5.051138 4.203163 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387755 4.640368 7.064557 4.038722 5.153849 43 H 7.562237 8.310137 2.211255 8.906098 9.565537 44 H 5.550411 4.731357 8.028767 6.047037 5.284435 45 H 9.255540 9.529864 2.741097 10.621650 10.869814 46 H 7.277462 6.543032 2.667870 8.542938 7.913548 47 H 11.242530 11.148993 4.656681 12.608929 12.527312 48 H 9.698945 8.749918 4.629152 10.934650 10.085193 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 4.793834 8.835352 0.000000 24 C 7.815534 2.539696 9.776172 0.000000 25 C 2.088440 7.703349 5.338628 7.996085 0.000000 26 C 8.937137 3.036215 11.083956 1.399895 9.193756 27 C 7.882874 3.763271 9.709786 1.399801 7.701618 28 C 9.963277 4.416397 12.180085 2.421224 10.007225 29 C 9.026211 4.946947 10.938699 2.420743 8.650895 30 C 10.005074 5.212046 12.116555 2.794831 9.762538 31 C 11.234751 6.624042 13.387472 4.230629 10.839716 32 H 4.831028 4.224208 4.836041 5.693069 5.969556 33 H 3.243692 3.828589 6.113498 4.583712 3.882212 34 H 2.647358 4.487354 5.156659 5.919523 4.135012 35 H 6.336099 4.873693 5.751240 4.903357 6.507533 36 H 6.022378 5.793516 4.350086 6.404960 6.493076 37 H 6.910320 4.663010 5.961820 5.391761 7.550941 38 H 3.710496 5.645976 5.099928 5.567259 3.194688 39 H 4.616698 7.252120 3.371122 7.379525 4.215816 40 H 4.696477 8.505551 2.160668 9.964101 6.001032 41 H 5.604493 9.412642 2.142998 9.806280 5.337812 42 H 1.080399 6.909039 4.871737 8.183139 3.147900 43 H 7.603224 1.079780 9.804565 2.944167 8.505562 44 H 3.132249 8.544220 5.901794 8.590493 1.080246 45 H 9.154322 2.749590 11.339724 2.161278 9.635707 46 H 7.196525 4.020898 8.792423 2.144873 6.898361 47 H 10.862858 5.081891 13.177282 3.404603 10.968146 48 H 9.294922 5.885241 11.078787 3.404178 8.681342 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724555 4.787488 6.794057 6.022784 6.923400 34 H 6.984851 6.322497 8.189339 7.630364 8.475193 35 H 6.201057 4.735806 7.148497 5.915651 7.027956 36 H 7.666697 6.401576 8.731058 7.638408 8.720946 37 H 6.497543 5.640462 7.608556 6.886932 7.780732 38 H 6.924799 5.149662 7.760956 6.221456 7.457370 39 H 8.772269 6.956570 9.650642 8.027875 9.321799 40 H 11.142450 10.192725 12.370526 11.518840 12.544981 41 H 11.187971 9.439848 12.114727 10.513976 11.810238 42 H 9.236987 8.417055 10.346174 9.618864 10.521089 43 H 2.934378 4.300240 4.263924 5.301911 5.288480 44 H 9.791071 8.146040 10.496830 8.975595 10.125454 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236392 3.322790 0.000000 34 H 9.838759 2.599348 1.779409 0.000000 35 H 8.276781 3.058763 4.259739 4.719462 0.000000 36 H 10.007169 2.497068 4.737583 4.538233 1.776550 37 H 9.099194 2.478859 4.892905 4.857138 1.774753 38 H 8.622221 4.034567 2.556317 3.475371 3.465770 39 H 10.471514 4.284524 4.507676 4.623007 3.500550 40 H 13.903432 4.514609 6.141099 4.682127 6.489090 41 H 12.955046 5.776767 6.575482 6.169357 5.545286 42 H 11.799544 4.751286 3.639665 2.544308 6.733420 43 H 6.629440 5.160917 4.660306 5.261545 5.932036 44 H 11.106827 6.907172 4.771388 5.186529 7.116384 45 H 4.584848 6.835916 5.985266 7.040360 6.638594 46 H 4.601286 5.572673 4.241962 5.787960 3.924619 47 H 2.673355 8.952497 7.710940 9.048780 8.151722 48 H 2.675252 8.047998 6.473101 8.134731 6.157068 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807087 0.000000 39 H 3.112147 4.660659 2.414704 0.000000 40 H 5.009877 6.209464 6.026416 4.947787 0.000000 41 H 4.499236 6.267761 4.753833 2.497872 4.296042 42 H 6.248789 7.041063 4.525593 5.267580 4.288023 43 H 6.833540 5.631231 6.633590 8.310236 9.343376 44 H 7.179940 8.307803 3.719947 4.594415 6.798968 45 H 7.953373 6.666526 7.480534 9.285825 11.195892 46 H 5.599763 5.074401 4.191327 5.927628 9.422288 47 H 9.703193 8.499247 8.807755 10.712399 13.282497 48 H 7.902956 7.329389 6.275510 7.992172 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055917 0.000000 43 H 10.455584 7.578071 0.000000 44 H 5.572021 4.163240 9.349214 0.000000 45 H 11.632929 9.331837 2.300114 10.314443 0.000000 46 H 8.414599 7.799115 4.763049 7.313936 4.292613 47 H 13.168786 11.199506 4.723377 11.467309 2.457634 48 H 10.448723 9.981444 6.318036 8.882865 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523589746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101847641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1510 416. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000085 -0.000001720 -0.000001138 2 9 0.000000083 -0.000001196 -0.000000415 3 9 -0.000000020 0.000000895 -0.000000261 4 8 -0.000000031 0.000000813 0.000000255 5 7 -0.000000024 -0.000000469 0.000001541 6 7 0.000000067 -0.000000143 -0.000000689 7 7 -0.000000086 0.000000248 0.000001801 8 7 0.000000067 -0.000000508 0.000002652 9 7 -0.000000093 0.000001098 0.000000417 10 6 0.000000012 0.000000064 -0.000000040 11 6 0.000000005 -0.000000192 -0.000000989 12 6 0.000000062 -0.000000728 0.000000650 13 6 0.000000033 0.000000343 -0.000000152 14 6 -0.000000018 0.000000597 -0.000001600 15 6 0.000000050 -0.000000690 -0.000000880 16 6 -0.000000033 -0.000000350 -0.000000194 17 6 -0.000000091 0.000001147 -0.000000018 18 6 0.000000048 -0.000000745 -0.000000749 19 6 -0.000000002 -0.000000162 -0.000000370 20 6 -0.000000105 0.000001347 0.000000004 21 6 0.000000004 -0.000000797 0.000001934 22 6 0.000000113 -0.000001596 -0.000000905 23 6 -0.000000043 0.000000697 -0.000000296 24 6 0.000000037 -0.000000327 -0.000000466 25 6 -0.000000013 0.000000234 0.000002610 26 6 0.000000004 -0.000000827 -0.000000652 27 6 -0.000000027 0.000000521 -0.000000064 28 6 0.000000002 -0.000000467 -0.000000339 29 6 -0.000000104 0.000000888 0.000000107 30 6 -0.000000085 0.000000413 -0.000000034 31 6 0.000000070 0.000000851 0.000000149 32 1 0.000000037 -0.000000745 -0.000001188 33 1 0.000000090 -0.000000744 0.000000793 34 1 0.000000067 -0.000001313 0.000000427 35 1 -0.000000056 0.000001105 -0.000001376 36 1 -0.000000045 0.000000874 -0.000001662 37 1 -0.000000012 0.000000372 -0.000002274 38 1 -0.000000106 0.000000896 0.000000905 39 1 -0.000000091 0.000001671 0.000000183 40 1 0.000000044 -0.000000688 -0.000000511 41 1 -0.000000108 0.000002030 0.000000090 42 1 0.000000118 -0.000001476 0.000001618 43 1 0.000000135 -0.000002152 -0.000000930 44 1 -0.000000071 0.000000764 0.000003103 45 1 0.000000100 -0.000001480 -0.000000919 46 1 -0.000000056 0.000000886 -0.000000011 47 1 0.000000078 -0.000000815 -0.000000510 48 1 -0.000000086 0.000001576 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000861 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 0.000000044 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-11 DEPred=-7.04D-11 R= 9.68D-01 Trust test= 9.68D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.19699211D-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: 0.76404 0.23596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 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 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.393148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717604 2.594867 2 9 0 -3.548885 -0.960050 1.777149 3 9 0 -6.994217 -0.946770 -1.385128 4 8 0 -0.814730 0.224320 -1.276505 5 7 0 -2.100893 2.015150 0.698648 6 7 0 1.550641 -1.061465 0.252434 7 7 0 -1.835306 2.723427 -0.423125 8 7 0 -3.641105 3.568939 0.632040 9 7 0 8.615201 1.016031 -1.665442 10 6 0 -1.510278 -0.227870 -0.142807 11 6 0 -0.881167 -1.590435 0.278642 12 6 0 -1.349929 0.812076 0.993763 13 6 0 -2.997593 -0.431981 -0.467431 14 6 0 -0.814177 -2.562927 -0.903283 15 6 0 0.483996 -1.421572 0.894143 16 6 0 -3.942758 -0.784147 0.493866 17 6 0 -3.470351 -0.264286 -1.768847 18 6 0 2.651109 -0.991326 1.079927 19 6 0 -5.287148 -0.962657 0.219552 20 6 0 -4.810680 -0.434004 -2.097300 21 6 0 -3.184564 2.525714 1.303046 22 6 0 2.406357 -1.310049 2.386946 23 6 0 -5.698077 -0.780111 -1.091665 24 6 0 3.944752 -0.575511 0.504435 25 6 0 -2.785556 3.642717 -0.415872 26 6 0 5.143235 -0.716541 1.213982 27 6 0 3.977270 -0.024063 -0.781758 28 6 0 6.345935 -0.307033 0.661185 29 6 0 5.175253 0.386855 -1.344812 30 6 0 6.365634 0.248598 -0.623065 31 6 0 7.609862 0.672971 -1.200408 32 1 0 -1.538171 -2.008877 1.046697 33 1 0 -0.293300 1.071683 1.084134 34 1 0 -1.708877 0.423952 1.946042 35 1 0 -0.148196 -2.172064 -1.673113 36 1 0 -1.807154 -2.710111 -1.334745 37 1 0 -0.434981 -3.531413 -0.568726 38 1 0 -0.996047 1.174837 -1.371525 39 1 0 -2.754128 -0.000363 -2.537217 40 1 0 -5.985246 -1.232231 1.001564 41 1 0 -5.166317 -0.301476 -3.111710 42 1 0 -3.592560 2.113101 2.214392 43 1 0 3.089864 -1.315498 3.222836 44 1 0 -2.856055 4.391352 -1.191441 45 1 0 5.145773 -1.161725 2.202971 46 1 0 3.049069 0.078164 -1.331577 47 1 0 7.270709 -0.420674 1.215320 48 1 0 5.193832 0.815765 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442555 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605629 4.266514 6.290415 0.000000 5 N 5.066116 3.480181 6.087669 2.960155 0.000000 6 N 2.560480 5.323552 8.701113 3.096106 4.795661 7 N 5.960106 4.620127 6.403918 2.831143 1.352985 8 N 7.148122 4.672421 5.975279 4.776758 2.188824 9 N 9.352005 12.795363 15.734837 9.471096 11.019157 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124040 6.368031 2.390864 3.829410 12 C 3.657736 2.930791 6.372649 2.405412 1.448595 13 C 5.008649 2.370848 4.132818 2.418723 2.855216 14 C 3.924681 4.151212 6.406016 2.812123 5.018028 15 C 1.746906 4.154134 7.832253 3.017840 4.304756 16 C 5.227052 1.353844 3.587265 3.733066 3.357152 17 C 6.243283 3.614462 3.609800 2.744715 3.627640 18 C 2.535912 6.239153 9.955441 4.363783 5.636115 19 C 6.532835 2.334024 2.342933 4.863088 4.387379 20 C 7.389348 4.108552 2.353286 4.132156 4.599851 21 C 5.930223 3.536673 5.813595 4.191254 1.341758 22 C 1.716892 5.996604 10.135645 5.113761 5.850008 23 C 7.487796 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610668 11.107175 5.144331 6.580202 25 C 7.092864 5.155335 6.302038 4.038599 2.088036 26 C 4.711249 8.713748 12.414754 6.525725 7.759194 27 C 4.967388 8.004192 11.026739 4.823871 6.579822 28 C 6.084897 9.978941 13.511340 7.437210 8.760299 29 C 6.286412 9.363300 12.242394 5.992577 7.731066 30 C 6.763060 10.272271 13.434853 7.210076 8.749269 31 C 8.194840 11.664057 14.694788 8.436872 9.985320 32 H 2.779297 2.382555 6.067148 3.302696 4.078061 33 H 3.339782 3.899621 7.421166 2.561743 2.075120 34 H 3.325799 2.308597 6.396124 3.350248 2.059509 35 H 4.385399 4.993793 6.960768 2.518773 5.193364 36 H 4.793108 3.972433 5.478826 3.098254 5.152578 37 H 3.834851 4.670272 7.097216 3.840663 5.928395 38 H 5.210814 4.581362 6.362346 0.972311 2.492474 39 H 6.448021 4.490700 4.494592 2.324036 3.867794 40 H 6.939642 2.571278 2.606877 5.834842 5.072026 41 H 8.342157 5.191410 2.595902 4.751921 5.411322 42 H 5.804339 3.104408 5.821566 4.844605 2.128883 43 H 2.454333 6.803628 11.093151 6.153125 6.663985 44 H 8.041784 6.158737 6.757029 4.640948 3.128744 45 H 4.446547 8.707415 12.660964 7.039564 8.054172 46 H 4.890842 7.367161 10.095591 3.866954 5.864796 47 H 6.788565 10.847590 14.509557 8.485254 9.696758 48 H 7.106885 9.825584 12.351819 6.130604 7.992922 6 7 8 9 10 6 N 0.000000 7 N 5.123127 0.000000 8 N 6.966991 2.255920 0.000000 9 N 7.609352 10.661690 12.728425 0.000000 10 C 3.196924 2.982344 4.422281 10.314603 0.000000 11 C 2.488813 4.473507 5.861850 10.037636 1.558840 12 C 3.531718 2.428256 3.602863 10.315851 1.548867 13 C 4.647675 3.362956 4.198845 11.763883 1.535951 14 C 3.030253 5.405441 6.924486 10.114494 2.552522 15 C 1.295839 4.929034 6.479996 8.866221 2.545058 16 C 5.505691 4.193484 4.365712 12.868783 2.575219 17 C 5.470963 3.662072 4.526259 12.153620 2.547002 18 C 1.378657 6.015520 7.783867 6.865634 4.403986 19 C 6.838582 5.090724 4.838901 14.168405 3.864707 20 C 6.810386 4.650278 4.984050 13.510862 3.841248 21 C 6.032728 2.199831 1.321740 12.260730 3.532131 22 C 2.313047 6.492852 7.965928 7.770601 4.786522 23 C 7.377647 5.257635 5.110433 14.436941 4.329314 24 C 2.455896 6.719556 8.645113 5.390219 5.504283 25 C 6.432617 1.322165 1.354817 11.765974 4.084402 26 C 3.735007 7.950694 9.791252 4.831918 6.808004 27 C 2.834481 6.439205 8.540967 4.834573 5.528379 28 C 4.871456 8.791593 10.712841 3.509026 7.897642 29 C 4.217421 7.446947 9.579237 3.511681 6.820486 30 C 5.066253 8.568557 10.617664 2.595391 7.904914 31 C 6.467857 9.696377 11.761324 1.159592 9.225345 32 H 3.327041 4.964209 5.975475 10.936029 2.141888 33 H 2.939756 2.716224 4.201009 9.323339 2.162235 34 H 3.962225 3.304016 3.918041 10.953536 2.197181 35 H 2.797714 5.326785 7.104453 9.325295 2.824357 36 H 4.063491 5.509554 6.830672 11.073345 2.769543 37 H 3.273781 6.411329 7.882644 10.187631 3.500153 38 H 3.758179 2.000487 4.091738 9.617052 1.934366 39 H 5.238237 3.568284 4.854980 11.447912 2.707789 40 H 7.574956 5.907536 5.355631 15.011351 4.726909 41 H 7.550667 5.241580 5.596610 13.919689 4.710246 42 H 6.354500 3.227528 2.150735 12.856364 3.920769 43 H 3.355149 7.339158 8.710677 7.736965 5.802740 44 H 7.157999 2.101002 2.148895 11.966920 4.924222 45 H 4.091408 8.409890 10.102288 5.634197 7.118832 46 H 2.460310 5.628483 7.797418 5.654458 4.721702 47 H 5.835833 9.771867 11.632924 3.488634 8.887487 48 H 4.849655 7.531504 9.719616 3.493039 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860583 4.490288 17 C 3.557352 3.645100 1.394742 3.617764 4.905883 18 C 3.671235 4.389532 5.883453 4.290834 2.217207 19 C 4.450872 4.387570 2.448597 4.881505 5.828531 20 C 4.735346 4.804600 2.437983 4.682951 6.160975 21 C 4.826771 2.529446 3.452174 6.031657 5.404313 22 C 3.915530 4.533658 6.174232 4.771493 2.436466 23 C 5.073163 5.078431 2.793470 5.202538 6.524794 24 C 4.936654 5.495315 7.011510 5.345923 3.583926 25 C 5.612034 3.472841 4.080537 6.529465 6.168722 26 C 6.158894 6.674304 8.317524 6.586555 4.723121 27 C 5.213673 5.677204 6.993848 5.423887 4.118815 28 C 7.350134 7.783914 9.412273 7.668364 5.971498 29 C 6.574611 6.944620 8.260490 6.690996 5.503746 30 C 7.530688 7.903262 9.389219 7.715755 6.299608 31 C 8.911126 9.225594 10.690008 9.029050 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175108 2.618511 34 H 2.742824 1.089183 2.866751 4.223812 3.053054 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222263 2.418969 2.721293 3.771367 3.750349 39 H 3.737027 3.885827 2.128281 3.605535 4.927424 40 H 5.167451 5.066105 3.424095 5.669141 6.472904 41 H 5.614125 5.714868 3.422368 5.378887 7.016232 42 H 4.981461 2.865658 3.744810 6.269334 5.554752 43 H 4.951057 5.404359 7.173270 5.815709 3.496371 44 H 6.468624 4.455866 4.879422 7.253571 7.021088 45 H 6.341202 6.895811 8.601045 6.865360 4.848991 46 H 4.563308 5.029613 6.129364 4.699304 3.712497 47 H 8.288474 8.711151 10.405278 8.628042 6.867636 48 H 7.039483 7.344172 8.494939 7.041077 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790904 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490675 4.159603 6.817216 4.214683 4.792342 22 C 6.646171 7.273234 1.367401 8.000518 8.541753 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761986 1.475671 9.244405 9.134913 25 C 4.665176 4.190961 7.298568 5.279318 4.852627 26 C 9.114736 9.126646 2.510810 10.480570 10.494038 27 C 8.058026 7.516589 2.481969 9.365523 8.895323 28 C 10.301108 10.112683 3.780917 11.659909 11.493277 29 C 9.374973 8.680453 3.761655 10.664439 10.047831 30 C 10.420031 9.915769 4.270280 11.745828 11.293774 31 C 11.766766 11.134303 5.706053 13.077630 12.501987 32 H 2.754564 3.834606 4.311216 3.979142 4.803567 33 H 4.136552 4.474144 3.595215 5.461186 5.726722 34 H 2.925499 4.168556 4.665045 4.208025 5.167774 35 H 4.584846 3.832167 4.099936 5.608357 4.993951 36 H 3.407926 2.989437 5.353594 4.192826 3.844908 37 H 4.580511 4.618212 4.323662 5.546477 5.574695 38 H 4.000051 2.889831 4.899350 5.051134 4.203159 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387757 4.640376 7.064551 4.038726 5.153858 43 H 7.562234 8.310136 2.211255 8.906096 9.565536 44 H 5.550403 4.731355 8.028773 6.047026 5.284430 45 H 9.255539 9.529865 2.741096 10.621648 10.869814 46 H 7.277462 6.543035 2.667870 8.542939 7.913551 47 H 11.242529 11.148995 4.656681 12.608928 12.527314 48 H 9.698946 8.749923 4.629152 10.934652 10.085199 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 4.793836 8.835350 0.000000 24 C 7.815531 2.539695 9.776172 0.000000 25 C 2.088440 7.703352 5.338622 7.996090 0.000000 26 C 8.937135 3.036214 11.083956 1.399895 9.193763 27 C 7.882870 3.763271 9.709788 1.399801 7.701621 28 C 9.963275 4.416397 12.180086 2.421224 10.007232 29 C 9.026207 4.946947 10.938702 2.420743 8.650899 30 C 10.005071 5.212046 12.116557 2.794831 9.762543 31 C 11.234748 6.624042 13.387476 4.230629 10.839723 32 H 4.831028 4.224207 4.836039 5.693069 5.969555 33 H 3.243692 3.828591 6.113498 4.583708 3.882213 34 H 2.647357 4.487349 5.156661 5.919516 4.135012 35 H 6.336100 4.873693 5.751243 4.903358 6.507534 36 H 6.022380 5.793516 4.350088 6.404961 6.493075 37 H 6.910321 4.663010 5.961821 5.391762 7.550941 38 H 3.710499 5.645982 5.099924 5.567265 3.194690 39 H 4.616704 7.252121 3.371122 7.379528 4.215818 40 H 4.696474 8.505548 2.160668 9.964100 6.001022 41 H 5.604500 9.412641 2.142998 9.806282 5.337811 42 H 1.080399 6.909032 4.871744 8.183132 3.147900 43 H 7.603220 1.079780 9.804563 2.944166 8.505566 44 H 3.132249 8.544226 5.901785 8.590500 1.080246 45 H 9.154320 2.749590 11.339723 2.161278 9.635714 46 H 7.196521 4.020898 8.792426 2.144873 6.898362 47 H 10.862856 5.081891 13.177283 3.404603 10.968154 48 H 9.294917 5.885241 11.078791 3.404178 8.681345 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724554 4.787481 6.794055 6.022777 6.923395 34 H 6.984846 6.322489 8.189333 7.630357 8.475187 35 H 6.201056 4.735809 7.148497 5.915653 7.027957 36 H 7.666696 6.401578 8.731058 7.638410 8.720947 37 H 6.497542 5.640465 7.608556 6.886934 7.780733 38 H 6.924806 5.149667 7.760963 6.221461 7.457377 39 H 8.772271 6.956574 9.650646 8.027880 9.321804 40 H 11.142448 10.192725 12.370525 11.518840 12.544980 41 H 11.187973 9.439852 12.114731 10.513981 11.810243 42 H 9.236980 8.417048 10.346167 9.618857 10.521082 43 H 2.934378 4.300239 4.263924 5.301911 5.288479 44 H 9.791081 8.146046 10.496840 8.975602 10.125464 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236387 3.322793 0.000000 34 H 9.838752 2.599350 1.779409 0.000000 35 H 8.276782 3.058763 4.259737 4.719460 0.000000 36 H 10.007171 2.497068 4.737583 4.538235 1.776550 37 H 9.099196 2.478859 4.892905 4.857138 1.774753 38 H 8.622228 4.034567 2.556317 3.475371 3.465769 39 H 10.471519 4.284521 4.507676 4.623008 3.500549 40 H 13.903433 4.514609 6.141099 4.682128 6.489094 41 H 12.955051 5.776764 6.575482 6.169359 5.545286 42 H 11.799537 4.751286 3.639663 2.544307 6.733422 43 H 6.629439 5.160917 4.660308 5.261540 5.932036 44 H 11.106838 6.907170 4.771390 5.186528 7.116385 45 H 4.584848 6.835915 5.985267 7.040355 6.638592 46 H 4.601286 5.572674 4.241953 5.787953 3.924623 47 H 2.673355 8.952497 7.710939 9.048774 8.151721 48 H 2.675252 8.047999 6.473093 8.134724 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807086 0.000000 39 H 3.112143 4.660656 2.414701 0.000000 40 H 5.009883 6.209469 6.026412 4.947787 0.000000 41 H 4.499233 6.267759 4.753829 2.497872 4.296042 42 H 6.248793 7.041065 4.525596 5.267588 4.288024 43 H 6.833540 5.631231 6.633596 8.310236 9.343373 44 H 7.179937 8.307802 3.719949 4.594416 6.798955 45 H 7.953371 6.666524 7.480541 9.285826 11.195889 46 H 5.599766 5.074405 4.191330 5.927632 9.422289 47 H 9.703193 8.499246 8.807763 10.712402 13.282495 48 H 7.902959 7.329393 6.275514 7.992177 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055927 0.000000 43 H 10.455584 7.578063 0.000000 44 H 5.572017 4.163240 9.349221 0.000000 45 H 11.632929 9.331831 2.300115 10.314453 0.000000 46 H 8.414604 7.799108 4.763048 7.313940 4.292612 47 H 13.168789 11.199499 4.723377 11.467321 2.457635 48 H 10.448730 9.981437 6.318035 8.882871 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524421190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102679035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3207 501. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3348 2939. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000094 -0.000001798 -0.000001099 2 9 0.000000083 -0.000001237 -0.000000412 3 9 0.000000008 0.000000878 -0.000000275 4 8 -0.000000008 0.000000857 0.000000265 5 7 -0.000000052 -0.000000518 0.000001484 6 7 0.000000082 -0.000000269 -0.000000687 7 7 0.000000185 0.000000501 0.000001861 8 7 0.000000062 -0.000000570 0.000002682 9 7 -0.000000104 0.000001098 0.000000383 10 6 0.000000034 0.000000067 -0.000000089 11 6 0.000000046 -0.000000230 -0.000000956 12 6 0.000000069 -0.000000777 0.000000669 13 6 0.000000047 0.000000333 -0.000000094 14 6 -0.000000030 0.000000584 -0.000001615 15 6 -0.000000012 -0.000000498 -0.000000877 16 6 -0.000000029 -0.000000401 -0.000000180 17 6 -0.000000187 0.000001178 -0.000000107 18 6 0.000000098 -0.000000698 -0.000000743 19 6 -0.000000032 -0.000000212 -0.000000396 20 6 -0.000000075 0.000001382 0.000000025 21 6 -0.000000193 -0.000000770 0.000001909 22 6 0.000000096 -0.000001541 -0.000000946 23 6 -0.000000061 0.000000733 -0.000000286 24 6 0.000000020 -0.000000351 -0.000000471 25 6 -0.000000009 0.000000133 0.000002601 26 6 -0.000000067 -0.000000776 -0.000000633 27 6 -0.000000026 0.000000449 -0.000000034 28 6 0.000000015 -0.000000496 -0.000000229 29 6 -0.000000202 0.000000879 0.000000029 30 6 -0.000000126 0.000000390 -0.000000019 31 6 0.000000196 0.000000892 0.000000120 32 1 0.000000028 -0.000000715 -0.000001199 33 1 0.000000061 -0.000000716 0.000000789 34 1 0.000000055 -0.000001342 0.000000454 35 1 -0.000000063 0.000001101 -0.000001375 36 1 -0.000000058 0.000000865 -0.000001677 37 1 -0.000000016 0.000000367 -0.000002271 38 1 -0.000000047 0.000000921 0.000000907 39 1 -0.000000105 0.000001677 0.000000192 40 1 0.000000052 -0.000000716 -0.000000511 41 1 -0.000000114 0.000002055 0.000000103 42 1 0.000000088 -0.000001524 0.000001576 43 1 0.000000135 -0.000002154 -0.000000929 44 1 -0.000000042 0.000000771 0.000003126 45 1 0.000000108 -0.000001441 -0.000000922 46 1 -0.000000034 0.000000872 -0.000000015 47 1 0.000000097 -0.000000783 -0.000000502 48 1 -0.000000067 0.000001550 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000070 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= 4.68D-11 DEPred=-5.39D-12 R=-8.68D+00 Trust test=-8.68D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-9.92413356D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 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-1.03269 D11 1.05083 -0.00000 0.00000 -0.00002 -0.00002 1.05081 D12 3.11658 -0.00000 0.00000 -0.00002 -0.00002 3.11656 D13 1.96418 -0.00000 0.00000 -0.00002 -0.00002 1.96416 D14 -2.23551 -0.00000 0.00000 -0.00002 -0.00002 -2.23553 D15 -0.16975 -0.00000 0.00000 -0.00002 -0.00002 -0.16977 D16 -0.01784 0.00000 0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 -0.00000 0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 -0.00000 0.00000 0.00000 0.00000 0.11945 D20 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D23 -3.12670 -0.00000 0.00000 -0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D30 -0.90486 -0.00000 0.00000 -0.00001 -0.00001 -0.90488 D31 1.26215 -0.00000 0.00000 -0.00002 -0.00002 1.26213 D32 -2.97465 -0.00000 0.00000 -0.00001 -0.00001 -2.97466 D33 -2.97529 -0.00000 0.00000 -0.00002 -0.00002 -2.97530 D34 -0.80828 -0.00000 0.00000 -0.00002 -0.00002 -0.80829 D35 1.23812 -0.00000 0.00000 -0.00002 -0.00002 1.23810 D36 1.19094 -0.00000 0.00000 -0.00001 -0.00001 1.19093 D37 -2.92523 -0.00000 0.00000 -0.00001 -0.00001 -2.92525 D38 -0.87884 -0.00000 0.00000 -0.00001 -0.00001 -0.87885 D39 1.23647 -0.00000 0.00000 -0.00001 -0.00001 1.23646 D40 -0.84736 -0.00000 0.00000 -0.00001 -0.00001 -0.84737 D41 -2.95360 -0.00000 0.00000 -0.00001 -0.00001 -2.95361 D42 -2.99251 0.00000 0.00000 -0.00001 -0.00001 -2.99252 D43 1.20685 0.00000 0.00000 -0.00001 -0.00001 1.20684 D44 -0.89939 -0.00000 0.00000 -0.00001 -0.00001 -0.89940 D45 -0.88366 -0.00000 0.00000 -0.00001 -0.00001 -0.88367 D46 -2.96748 -0.00000 0.00000 -0.00001 -0.00001 -2.96749 D47 1.20946 -0.00000 0.00000 -0.00001 -0.00001 1.20945 D48 -3.05924 -0.00000 0.00000 -0.00001 -0.00001 -3.05925 D49 0.07890 -0.00000 0.00000 -0.00001 -0.00001 0.07889 D50 1.16215 -0.00000 0.00000 -0.00001 -0.00001 1.16214 D51 -1.98289 -0.00000 0.00000 -0.00001 -0.00001 -1.98291 D52 -0.95619 -0.00000 0.00000 -0.00001 -0.00001 -0.95620 D53 2.18195 0.00000 0.00000 -0.00001 -0.00001 2.18194 D54 1.11775 -0.00000 0.00000 -0.00000 -0.00000 1.11774 D55 -0.98362 -0.00000 0.00000 -0.00000 -0.00000 -0.98363 D56 -3.07345 -0.00000 0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 -0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92871 -0.00000 0.00000 -0.00001 -0.00001 1.92871 D64 -1.21800 -0.00000 0.00000 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0.00000 -3.14115 D83 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93290 -0.00000 0.00000 -0.00001 -0.00001 -2.93291 D90 0.21053 -0.00000 0.00000 -0.00001 -0.00001 0.21052 D91 0.22428 -0.00000 0.00000 -0.00002 -0.00002 0.22426 D92 -2.91548 -0.00000 0.00000 -0.00002 -0.00002 -2.91550 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000030 0.000004 NO Predicted change in Energy=-2.695136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751556 -1.717582 2.594882 2 9 0 -3.548900 -0.960095 1.777137 3 9 0 -6.994204 -0.946783 -1.385171 4 8 0 -0.814723 0.224334 -1.276476 5 7 0 -2.100906 2.015150 0.698668 6 7 0 1.550642 -1.061462 0.252441 7 7 0 -1.835279 2.723445 -0.423085 8 7 0 -3.641117 3.568939 0.632028 9 7 0 8.615196 1.016001 -1.665485 10 6 0 -1.510281 -0.227866 -0.142789 11 6 0 -0.881167 -1.590430 0.278659 12 6 0 -1.349951 0.812073 0.993790 13 6 0 -2.997591 -0.431981 -0.467429 14 6 0 -0.814176 -2.562921 -0.903266 15 6 0 0.483998 -1.421562 0.894156 16 6 0 -3.942763 -0.784171 0.493853 17 6 0 -3.470340 -0.264265 -1.768846 18 6 0 2.651112 -0.991317 1.079931 19 6 0 -5.287149 -0.962687 0.219525 20 6 0 -4.810665 -0.433987 -2.097313 21 6 0 -3.184600 2.525704 1.303034 22 6 0 2.406363 -1.310030 2.386953 23 6 0 -5.698068 -0.780119 -1.091692 24 6 0 3.944754 -0.575508 0.504431 25 6 0 -2.785531 3.642733 -0.415853 26 6 0 5.143237 -0.716519 1.213980 27 6 0 3.977269 -0.024087 -0.781773 28 6 0 6.345936 -0.307020 0.661174 29 6 0 5.175251 0.386822 -1.344838 30 6 0 6.365633 0.248584 -0.623088 31 6 0 7.609859 0.672948 -1.200442 32 1 0 -1.538168 -2.008874 1.046716 33 1 0 -0.293323 1.071678 1.084184 34 1 0 -1.708917 0.423943 1.946060 35 1 0 -0.148199 -2.172055 -1.673099 36 1 0 -1.807154 -2.710110 -1.334724 37 1 0 -0.434974 -3.531406 -0.568711 38 1 0 -0.996027 1.174855 -1.371484 39 1 0 -2.754112 -0.000324 -2.537205 40 1 0 -5.985252 -1.232281 1.001526 41 1 0 -5.166294 -0.301443 -3.111724 42 1 0 -3.592627 2.113077 2.214360 43 1 0 3.089873 -1.315476 3.222841 44 1 0 -2.856003 4.391380 -1.191412 45 1 0 5.145777 -1.161681 2.202979 46 1 0 3.049067 0.078125 -1.331594 47 1 0 7.270711 -0.420646 1.215311 48 1 0 5.193827 0.815711 -2.340346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442569 0.000000 3 F 8.742526 4.676589 0.000000 4 O 4.605614 4.266515 6.290415 0.000000 5 N 5.066109 3.480211 6.087676 2.960150 0.000000 6 N 2.560480 5.323561 8.701110 3.096096 4.795672 7 N 5.960081 4.620167 6.403959 2.831143 1.352985 8 N 7.148124 4.672465 5.975285 4.776744 2.188824 9 N 9.352007 12.795384 15.734817 9.471084 11.019181 10 C 3.850974 2.894520 5.668666 1.404825 2.467390 11 C 2.836696 3.124030 6.368033 2.390863 3.829410 12 C 3.657729 2.930801 6.372647 2.405413 1.448595 13 C 5.008655 2.370848 4.132818 2.418723 2.855220 14 C 3.924686 4.151184 6.406004 2.812130 5.018028 15 C 1.746907 4.154140 7.832257 3.017829 4.304757 16 C 5.227065 1.353844 3.587265 3.733066 3.357170 17 C 6.243289 3.614463 3.609800 2.744715 3.627631 18 C 2.535912 6.239169 9.955443 4.363768 5.636123 19 C 6.532851 2.334024 2.342934 4.863089 4.387395 20 C 7.389358 4.108552 2.353285 4.132156 4.599845 21 C 5.930233 3.536705 5.813579 4.191241 1.341759 22 C 1.716892 5.996624 10.135656 5.113744 5.850009 23 C 7.487811 3.589080 1.339357 4.989001 4.894742 24 C 3.983821 7.610686 11.107170 5.144316 6.580216 25 C 7.092848 5.155382 6.302077 4.038591 2.088036 26 C 4.711250 8.713767 12.414753 6.525708 7.759199 27 C 4.967389 8.004209 11.026726 4.823860 6.579849 28 C 6.084899 9.978961 13.511334 7.437194 8.760309 29 C 6.286412 9.363318 12.242376 5.992567 7.731095 30 C 6.763061 10.272291 13.434840 7.210063 8.749290 31 C 8.194842 11.664078 14.694771 8.436860 9.985343 32 H 2.779299 2.382540 6.067161 3.302697 4.078061 33 H 3.339754 3.899624 7.421166 2.561751 2.075119 34 H 3.325813 2.308600 6.396112 3.350249 2.059510 35 H 4.385404 4.993770 6.960745 2.518778 5.193364 36 H 4.793112 3.972394 5.478810 3.098269 5.152578 37 H 3.834858 4.670244 7.097209 3.840667 5.928395 38 H 5.210787 4.581374 6.362364 0.972311 2.492466 39 H 6.448023 4.490701 4.494591 2.324035 3.867776 40 H 6.939660 2.571277 2.606878 5.834843 5.072048 41 H 8.342167 5.191410 2.595902 4.751920 5.411311 42 H 5.804366 3.104426 5.821519 4.844589 2.128883 43 H 2.454332 6.803651 11.093165 6.153107 6.663986 44 H 8.041761 6.158788 6.757089 4.640941 3.128744 45 H 4.446548 8.707434 12.660970 7.039546 8.054169 46 H 4.890842 7.367176 10.095574 3.866948 5.864832 47 H 6.788567 10.847610 14.509553 8.485236 9.696764 48 H 7.106886 9.825601 12.351795 6.130596 7.992959 6 7 8 9 10 6 N 0.000000 7 N 5.123117 0.000000 8 N 6.966998 2.255920 0.000000 9 N 7.609351 10.661677 12.728443 0.000000 10 C 3.196926 2.982353 4.422277 10.314605 0.000000 11 C 2.488812 4.473511 5.861850 10.037633 1.558840 12 C 3.531737 2.428255 3.602864 10.315884 1.548867 13 C 4.647675 3.362983 4.198844 11.763878 1.535951 14 C 3.030248 5.405451 6.924481 10.114480 2.552522 15 C 1.295839 4.929022 6.479999 8.866220 2.545056 16 C 5.505694 4.193523 4.365736 12.868787 2.575220 17 C 5.470958 3.662091 4.526236 12.153598 2.547002 18 C 1.378657 6.015499 7.783874 6.865634 4.403986 19 C 6.838583 5.090769 4.838927 14.168404 3.864708 20 C 6.810381 4.650305 4.984031 13.510836 3.841248 21 C 6.032746 2.199831 1.321740 12.260770 3.532124 22 C 2.313046 6.492824 7.965935 7.770603 4.786520 23 C 7.377645 5.257674 5.110437 14.436925 4.329314 24 C 2.455895 6.719536 8.645123 5.390220 5.504284 25 C 6.432610 1.322165 1.354817 11.765962 4.084405 26 C 3.735008 7.950662 9.791256 4.831919 6.808003 27 C 2.834478 6.439201 8.540988 4.834573 5.528384 28 C 4.871456 8.791565 10.712849 3.509027 7.897642 29 C 4.217418 7.446943 9.579259 3.511681 6.820491 30 C 5.066252 8.568541 10.617680 2.595391 7.904917 31 C 6.467856 9.696363 11.761342 1.159592 9.225348 32 H 3.327041 4.964215 5.975480 10.936027 2.141888 33 H 2.939778 2.716215 4.201009 9.323385 2.162236 34 H 3.962259 3.304017 3.918045 10.953589 2.197180 35 H 2.797710 5.326791 7.104442 9.325281 2.824356 36 H 4.063487 5.509573 6.830666 11.073332 2.769545 37 H 3.273773 6.411336 7.882641 10.187611 3.500153 38 H 3.758160 2.000484 4.091724 9.617030 1.934367 39 H 5.238229 3.568287 4.854941 11.447881 2.707789 40 H 7.574959 5.907585 5.355671 15.011356 4.726909 41 H 7.550660 5.241601 5.596579 13.919652 4.710246 42 H 6.354529 3.227528 2.150735 12.856427 3.920756 43 H 3.355149 7.339127 8.710686 7.736970 5.802738 44 H 7.157983 2.101002 2.148895 11.966884 4.924227 45 H 4.091411 8.409850 10.102285 5.634198 7.118830 46 H 2.460306 5.628494 7.797445 5.654457 4.721709 47 H 5.835834 9.771832 11.632927 3.488636 8.887486 48 H 4.849652 7.531512 9.719646 3.493039 7.131856 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529338 0.000000 14 C 1.532049 3.908511 3.081909 0.000000 15 C 1.506993 2.891785 3.867124 2.493729 0.000000 16 C 3.173284 3.085548 1.393359 3.860563 4.490292 17 C 3.557360 3.645094 1.394742 3.617770 4.905885 18 C 3.671235 4.389549 5.883454 4.290831 2.217207 19 C 4.450869 4.387572 2.448597 4.881485 5.828536 20 C 4.735352 4.804594 2.437983 4.682951 6.160978 21 C 4.826770 2.529447 3.452161 6.031648 5.404322 22 C 3.915530 4.533665 6.174236 4.771493 2.436466 23 C 5.073165 5.078428 2.793471 5.202527 6.524797 24 C 4.936653 5.495338 7.011509 5.345917 3.583926 25 C 5.612036 3.472841 4.080555 6.529469 6.168714 26 C 6.158895 6.674321 8.317523 6.586555 4.723122 27 C 5.213669 5.677240 6.993845 5.423871 4.118813 28 C 7.350134 7.783936 9.412271 7.668361 5.971499 29 C 6.574607 6.944657 8.260486 6.690979 5.503744 30 C 7.530686 7.903293 9.389215 7.715744 6.299607 31 C 8.911124 9.225627 10.690003 9.029037 7.717008 32 H 1.093918 2.827714 2.628524 2.152571 2.111247 33 H 2.842755 1.091800 3.461439 4.175112 2.618509 34 H 2.742827 1.089183 2.866743 4.223811 3.053075 35 H 2.164460 4.178698 3.549723 1.090386 2.748402 36 H 2.171207 4.246974 2.712787 1.092624 3.446395 37 H 2.164373 4.705784 4.022897 1.092559 2.726891 38 H 3.222261 2.418965 2.721305 3.771375 3.750331 39 H 3.737038 3.885818 2.128282 3.605553 4.927425 40 H 5.167446 5.066109 3.424095 5.669115 6.472909 41 H 5.614134 5.714861 3.422368 5.378894 7.016234 42 H 4.981458 2.865659 3.744780 6.269317 5.554771 43 H 4.951057 5.404365 7.173275 5.815709 3.496371 44 H 6.468628 4.455866 4.879448 7.253578 7.021075 45 H 6.341206 6.895820 8.601046 6.865368 4.848994 46 H 4.563302 5.029656 6.129361 4.699280 3.712493 47 H 8.288475 8.711169 10.405276 8.628042 6.867638 48 H 7.039478 7.344215 8.494933 7.041055 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623110 6.790899 0.000000 19 C 1.383654 2.782481 7.984805 0.000000 20 C 2.755000 1.390384 8.129183 2.423695 0.000000 21 C 3.490682 4.159570 6.817239 4.214686 4.792309 22 C 6.646183 7.273234 1.367401 8.000532 8.541755 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890283 7.761976 1.475671 9.244409 9.134903 25 C 4.665216 4.190965 7.298553 5.279365 4.852641 26 C 9.114744 9.126637 2.510811 10.480577 10.494029 27 C 8.058030 7.516574 2.481969 9.365522 8.895305 28 C 10.301115 10.112670 3.780918 11.659914 11.493263 29 C 9.374976 8.680434 3.761655 10.664437 10.047808 30 C 10.420036 9.915752 4.270280 11.745829 11.293754 31 C 11.766771 11.134283 5.706054 13.077630 12.501963 32 H 2.754565 3.834623 4.311217 3.979147 4.803584 33 H 4.136554 4.474143 3.595229 5.461188 5.726720 34 H 2.925493 4.168545 4.665083 4.208017 5.167760 35 H 4.584824 3.832160 4.099934 5.608333 4.993939 36 H 3.407897 2.989449 5.353592 4.192796 3.844913 37 H 4.580494 4.618223 4.323657 5.546461 5.574702 38 H 4.000065 2.889843 4.899323 5.051151 4.203173 39 H 3.348824 1.083062 6.578920 3.865485 2.147319 40 H 2.151812 3.864815 8.640081 1.082384 3.408773 41 H 3.837999 2.163553 8.897063 3.398391 1.083083 42 H 3.387740 4.640327 7.064593 4.038700 5.153802 43 H 7.562250 8.310137 2.211255 8.906114 9.565540 44 H 5.550450 4.731371 8.028745 6.047086 5.284461 45 H 9.255549 9.529860 2.741097 10.621659 10.869811 46 H 7.277465 6.543018 2.667870 8.542936 7.913531 47 H 11.242537 11.148983 4.656682 12.608935 12.527302 48 H 9.698947 8.749900 4.629152 10.934646 10.085170 21 22 23 24 25 21 C 0.000000 22 C 6.866338 0.000000 23 C 4.793819 8.835360 0.000000 24 C 7.815559 2.539696 9.776169 0.000000 25 C 2.088441 7.703334 5.338657 7.996075 0.000000 26 C 8.937159 3.036215 11.083955 1.399895 9.193737 27 C 7.882907 3.763272 9.709777 1.399801 7.701619 28 C 9.963303 4.416398 12.180081 2.421225 10.007208 29 C 9.026247 4.946949 10.938688 2.420743 8.650897 30 C 10.005107 5.212048 12.116546 2.794832 9.762530 31 C 11.234787 6.624045 13.387462 4.230630 10.839711 32 H 4.831028 4.224209 4.836052 5.693069 5.969563 33 H 3.243696 3.828583 6.113498 4.583736 3.882207 34 H 2.647361 4.487381 5.156649 5.919560 4.135014 35 H 6.336090 4.873694 5.751222 4.903352 6.507530 36 H 6.022365 5.793516 4.350073 6.404956 6.493086 37 H 6.910315 4.663010 5.961815 5.391752 7.550944 38 H 3.710484 5.645951 5.099941 5.567238 3.194680 39 H 4.616663 7.252114 3.371122 7.379511 4.215802 40 H 4.696489 8.505566 2.160668 9.964109 6.001078 41 H 5.604459 9.412642 2.142998 9.806267 5.337816 42 H 1.080399 6.909076 4.871698 8.183181 3.147900 43 H 7.603245 1.079780 9.804576 2.944168 8.505545 44 H 3.132249 8.544195 5.901838 8.590468 1.080246 45 H 9.154338 2.749590 11.339728 2.161278 9.635680 46 H 7.196562 4.020899 8.792412 2.144873 6.898373 47 H 10.862882 5.081892 13.177280 3.404603 10.968124 48 H 9.294963 5.885243 11.078772 3.404179 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807300 6.140260 8.074901 7.518568 8.387754 33 H 5.724569 4.787532 6.794079 6.022830 6.923436 34 H 6.984885 6.322541 8.189377 7.630410 8.475236 35 H 6.201057 4.735791 7.148494 5.915634 7.027946 36 H 7.666697 6.401564 8.731055 7.638394 8.720937 37 H 6.497540 5.640441 7.608549 6.886909 7.780716 38 H 6.924773 5.149650 7.760932 6.221444 7.457352 39 H 8.772255 6.956551 9.650625 8.027853 9.321778 40 H 11.142460 10.192728 12.370535 11.518843 12.544986 41 H 11.187959 9.439827 12.114711 10.513950 11.810215 42 H 9.237029 8.417102 10.346221 9.618915 10.521140 43 H 2.934378 4.300243 4.263926 5.301915 5.288483 44 H 9.791036 8.146027 10.496795 8.975581 10.125429 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405484 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236431 3.322776 0.000000 34 H 9.838804 2.599341 1.779409 0.000000 35 H 8.276769 3.058763 4.259751 4.719466 0.000000 36 H 10.007159 2.497067 4.737586 4.538225 1.776550 37 H 9.099177 2.478860 4.892905 4.857139 1.774753 38 H 8.622206 4.034568 2.556315 3.475368 3.465774 39 H 10.471491 4.284540 4.507674 4.622997 3.500554 40 H 13.903438 4.514609 6.141100 4.682121 6.489066 41 H 12.955019 5.776784 6.575481 6.169344 5.545278 42 H 11.799599 4.751281 3.639672 2.544311 6.733407 43 H 6.629444 5.160919 4.660298 5.261572 5.932037 44 H 11.106803 6.907181 4.771382 5.186530 7.116383 45 H 4.584849 6.835920 5.985267 7.040387 6.638601 46 H 4.601286 5.572669 4.242017 5.788006 3.924596 47 H 2.673356 8.952499 7.710956 9.048815 8.151722 48 H 2.675252 8.047995 6.473156 8.134780 6.157046 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968908 4.807091 0.000000 39 H 3.112174 4.660677 2.414708 0.000000 40 H 5.009845 6.209445 6.026429 4.947787 0.000000 41 H 4.499247 6.267772 4.753842 2.497872 4.296042 42 H 6.248763 7.041054 4.525580 5.267536 4.288011 43 H 6.833541 5.631231 6.633562 8.310229 9.343396 44 H 7.179957 8.307808 3.719942 4.594410 6.799025 45 H 7.953379 6.666532 7.480505 9.285815 11.195905 46 H 5.599745 5.074372 4.191323 5.927608 9.422289 47 H 9.703193 8.499244 8.807729 10.712382 13.282507 48 H 7.902938 7.329360 6.275505 7.992146 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055865 0.000000 43 H 10.455585 7.578114 0.000000 44 H 5.572040 4.163240 9.349185 0.000000 45 H 11.632923 9.331875 2.300111 10.314401 0.000000 46 H 8.414576 7.799161 4.763052 7.313936 4.292613 47 H 13.168771 11.199552 4.723378 11.467268 2.457634 48 H 10.448692 9.981497 6.318040 8.882861 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832943 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516763569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7095021676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2806 2604. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1625 980. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000132 -0.000001833 -0.000001340 2 9 -0.000000020 -0.000001137 -0.000000539 3 9 -0.000000080 0.000000898 -0.000000248 4 8 0.000000096 0.000000852 0.000000330 5 7 0.000000139 -0.000000634 0.000001437 6 7 0.000000103 0.000000017 -0.000000681 7 7 -0.000000220 0.000000016 0.000001920 8 7 -0.000000034 -0.000000556 0.000002341 9 7 -0.000000056 0.000001080 0.000000410 10 6 -0.000000186 -0.000000037 0.000000071 11 6 -0.000000135 0.000000018 -0.000001148 12 6 0.000000059 -0.000000580 0.000000702 13 6 -0.000000092 0.000000328 -0.000000306 14 6 -0.000000020 0.000000519 -0.000001660 15 6 0.000000102 -0.000000769 -0.000000599 16 6 -0.000000044 -0.000000420 -0.000000184 17 6 0.000000204 0.000001132 0.000000340 18 6 -0.000000183 -0.000001086 -0.000000832 19 6 0.000000273 -0.000000113 -0.000000247 20 6 -0.000000272 0.000001328 -0.000000042 21 6 0.000000417 -0.000000788 0.000001976 22 6 0.000000123 -0.000001411 -0.000000712 23 6 -0.000000049 0.000000704 -0.000000349 24 6 0.000000129 -0.000000352 -0.000000482 25 6 -0.000000125 0.000000503 0.000002827 26 6 0.000000277 -0.000000748 -0.000000651 27 6 -0.000000042 0.000000608 -0.000000249 28 6 -0.000000047 -0.000000339 -0.000000628 29 6 0.000000250 0.000000844 0.000000308 30 6 0.000000082 0.000000426 -0.000000099 31 6 -0.000000433 0.000000743 0.000000393 32 1 0.000000124 -0.000000746 -0.000001254 33 1 0.000000009 -0.000000729 0.000000776 34 1 0.000000084 -0.000001279 0.000000392 35 1 -0.000000050 0.000001128 -0.000001360 36 1 -0.000000031 0.000000874 -0.000001654 37 1 -0.000000006 0.000000371 -0.000002278 38 1 -0.000000128 0.000000890 0.000000859 39 1 -0.000000153 0.000001630 0.000000130 40 1 0.000000008 -0.000000680 -0.000000545 41 1 -0.000000132 0.000002045 0.000000033 42 1 0.000000047 -0.000001464 0.000001707 43 1 0.000000122 -0.000002098 -0.000000949 44 1 -0.000000084 0.000000739 0.000003068 45 1 0.000000058 -0.000001515 -0.000000881 46 1 -0.000000094 0.000000880 0.000000000 47 1 -0.000000001 -0.000000821 -0.000000539 48 1 -0.000000124 0.000001561 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000093 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= 3.00D-11 DEPred=-2.70D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.66008258D-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= 3.14411414D-03 Quartic linear search produced a step of -0.75937. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 -0.00000 0.00000 1.94786 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 0.00000 -0.00000 1.92881 A32 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 -0.00000 0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 0.00000 -0.00000 2.06757 A52 2.12099 0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 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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=-4.135331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717591 2.594873 2 9 0 -3.548891 -0.960058 1.777144 3 9 0 -6.994211 -0.946780 -1.385146 4 8 0 -0.814726 0.224329 -1.276495 5 7 0 -2.100901 2.015151 0.698657 6 7 0 1.550642 -1.061462 0.252437 7 7 0 -1.835308 2.723433 -0.423112 8 7 0 -3.641116 3.568937 0.632046 9 7 0 8.615203 1.016008 -1.665459 10 6 0 -1.510278 -0.227866 -0.142802 11 6 0 -0.881166 -1.590430 0.278646 12 6 0 -1.349936 0.812077 0.993771 13 6 0 -2.997591 -0.431979 -0.467432 14 6 0 -0.814173 -2.562921 -0.903279 15 6 0 0.483997 -1.421565 0.894148 16 6 0 -3.942759 -0.784151 0.493861 17 6 0 -3.470346 -0.264282 -1.768849 18 6 0 2.651111 -0.991320 1.079930 19 6 0 -5.287147 -0.962666 0.219541 20 6 0 -4.810673 -0.434004 -2.097308 21 6 0 -3.184577 2.525710 1.303051 22 6 0 2.406358 -1.310035 2.386950 23 6 0 -5.698072 -0.780117 -1.091677 24 6 0 3.944754 -0.575509 0.504434 25 6 0 -2.785561 3.642721 -0.415861 26 6 0 5.143237 -0.716538 1.213981 27 6 0 3.977271 -0.024069 -0.781761 28 6 0 6.345937 -0.307036 0.661180 29 6 0 5.175255 0.386843 -1.344820 30 6 0 6.365636 0.248588 -0.623073 31 6 0 7.609864 0.672954 -1.200421 32 1 0 -1.538170 -2.008873 1.046701 33 1 0 -0.293308 1.071687 1.084149 34 1 0 -1.708887 0.423950 1.946048 35 1 0 -0.148191 -2.172058 -1.673107 36 1 0 -1.807150 -2.710105 -1.334742 37 1 0 -0.434978 -3.531408 -0.568722 38 1 0 -0.996046 1.174846 -1.371515 39 1 0 -2.754120 -0.000356 -2.537216 40 1 0 -5.985248 -1.232244 1.001550 41 1 0 -5.166306 -0.301475 -3.111718 42 1 0 -3.592577 2.113092 2.214393 43 1 0 3.089865 -1.315480 3.222840 44 1 0 -2.856057 4.391358 -1.191427 45 1 0 5.145775 -1.161717 2.202973 46 1 0 3.049069 0.078156 -1.331580 47 1 0 7.270712 -0.420676 1.215315 48 1 0 5.193833 0.815747 -2.340322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442560 0.000000 3 F 8.742512 4.676589 0.000000 4 O 4.605624 4.266514 6.290416 0.000000 5 N 5.066111 3.480183 6.087671 2.960155 0.000000 6 N 2.560480 5.323557 8.701111 3.096104 4.795668 7 N 5.960098 4.620130 6.403924 2.831144 1.352985 8 N 7.148118 4.672424 5.975283 4.776757 2.188824 9 N 9.352006 12.795372 15.734831 9.471094 11.019175 10 C 3.850976 2.894519 5.668666 1.404825 2.467389 11 C 2.836696 3.124039 6.368030 2.390864 3.829409 12 C 3.657731 2.930792 6.372650 2.405412 1.448595 13 C 5.008650 2.370848 4.132818 2.418724 2.855216 14 C 3.924684 4.151207 6.406010 2.812126 5.018028 15 C 1.746906 4.154137 7.832253 3.017837 4.304757 16 C 5.227056 1.353844 3.587265 3.733066 3.357152 17 C 6.243283 3.614463 3.609800 2.744716 3.627641 18 C 2.535912 6.239159 9.955441 4.363779 5.636120 19 C 6.532839 2.334024 2.342933 4.863089 4.387380 20 C 7.389349 4.108552 2.353285 4.132157 4.599852 21 C 5.930220 3.536675 5.813596 4.191254 1.341758 22 C 1.716892 5.996610 10.135647 5.113754 5.850006 23 C 7.487800 3.589080 1.339356 4.989001 4.894737 24 C 3.983821 7.610675 11.107173 5.144327 6.580212 25 C 7.092857 5.155338 6.302044 4.038599 2.088036 26 C 4.711250 8.713756 12.414753 6.525720 7.759202 27 C 4.967388 8.004198 11.026735 4.823868 6.579836 28 C 6.084898 9.978949 13.511338 7.437206 8.760310 29 C 6.286412 9.363307 12.242388 5.992574 7.731082 30 C 6.763061 10.272279 13.434849 7.210073 8.749284 31 C 8.194841 11.664066 14.694783 8.436870 9.985337 32 H 2.779299 2.382553 6.067149 3.302696 4.078059 33 H 3.339774 3.899621 7.421167 2.561744 2.075119 34 H 3.325797 2.308597 6.396124 3.350248 2.059510 35 H 4.385400 4.993790 6.960762 2.518777 5.193367 36 H 4.793111 3.972426 5.478819 3.098258 5.152577 37 H 3.834856 4.670266 7.097209 3.840665 5.928395 38 H 5.210808 4.581363 6.362347 0.972311 2.492474 39 H 6.448020 4.490701 4.494591 2.324037 3.867794 40 H 6.939647 2.571278 2.606877 5.834843 5.072028 41 H 8.342158 5.191410 2.595902 4.751922 5.411323 42 H 5.804339 3.104408 5.821564 4.844604 2.128883 43 H 2.454333 6.803635 11.093154 6.153118 6.663982 44 H 8.041776 6.158741 6.757038 4.640948 3.128744 45 H 4.446548 8.707423 12.660965 7.039559 8.054177 46 H 4.890841 7.367166 10.095585 3.866952 5.864811 47 H 6.788566 10.847599 14.509556 8.485250 9.696769 48 H 7.106885 9.825590 12.351812 6.130602 7.992941 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609351 10.661703 12.728446 0.000000 10 C 3.196925 2.982346 4.422281 10.314605 0.000000 11 C 2.488812 4.473508 5.861850 10.037634 1.558840 12 C 3.531725 2.428256 3.602863 10.315866 1.548867 13 C 4.647676 3.362959 4.198845 11.763882 1.535951 14 C 3.030249 5.405444 6.924486 10.114484 2.552522 15 C 1.295839 4.929033 6.479997 8.866220 2.545057 16 C 5.505692 4.193487 4.365714 12.868786 2.575220 17 C 5.470961 3.662076 4.526259 12.153613 2.547002 18 C 1.378657 6.015520 7.783872 6.865634 4.403986 19 C 6.838582 5.090729 4.838905 14.168406 3.864707 20 C 6.810384 4.650283 4.984051 13.510854 3.841248 21 C 6.032736 2.199831 1.321740 12.260753 3.532131 22 C 2.313046 6.492846 7.965927 7.770602 4.786520 23 C 7.377646 5.257641 5.110436 14.436936 4.329314 24 C 2.455895 6.719560 8.645122 5.390219 5.504284 25 C 6.432621 1.322165 1.354817 11.765990 4.084403 26 C 3.735007 7.950696 9.791261 4.831919 6.808004 27 C 2.834480 6.439214 8.540981 4.834573 5.528381 28 C 4.871456 8.791599 10.712854 3.509026 7.897643 29 C 4.217420 7.446959 9.579254 3.511681 6.820489 30 C 5.066253 8.568567 10.617680 2.595391 7.904916 31 C 6.467856 9.696389 11.761343 1.159592 9.225347 32 H 3.327041 4.964208 5.975473 10.936028 2.141887 33 H 2.939766 2.716223 4.201008 9.323359 2.162235 34 H 3.962234 3.304017 3.918042 10.953554 2.197181 35 H 2.797709 5.326790 7.104454 9.325283 2.824358 36 H 4.063487 5.509556 6.830670 11.073334 2.769543 37 H 3.273778 6.411331 7.882643 10.187620 3.500153 38 H 3.758180 2.000488 4.091738 9.617055 1.934366 39 H 5.238233 3.568288 4.854980 11.447902 2.707789 40 H 7.574958 5.907541 5.355635 15.011354 4.726909 41 H 7.550663 5.241586 5.596611 13.919677 4.710246 42 H 6.354508 3.227528 2.150735 12.856389 3.920768 43 H 3.355149 7.339150 8.710674 7.736967 5.802738 44 H 7.158002 2.101002 2.148895 11.966933 4.924222 45 H 4.091408 8.409889 10.102294 5.634197 7.118833 46 H 2.460309 5.628495 7.797432 5.654457 4.721704 47 H 5.835832 9.771871 11.632936 3.488635 8.887488 48 H 4.849654 7.531520 9.719637 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173288 3.085545 1.393360 3.860579 4.490289 17 C 3.557352 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389537 5.883453 4.290832 2.217207 19 C 4.450871 4.387571 2.448597 4.881500 5.828532 20 C 4.735346 4.804601 2.437983 4.682948 6.160975 21 C 4.826771 2.529446 3.452173 6.031656 5.404315 22 C 3.915531 4.533657 6.174232 4.771494 2.436466 23 C 5.073162 5.078431 2.793471 5.202533 6.524794 24 C 4.936654 5.495324 7.011510 5.345919 3.583926 25 C 5.612034 3.472841 4.080538 6.529467 6.168721 26 C 6.158894 6.674313 8.317524 6.586551 4.723121 27 C 5.213671 5.677217 6.993847 5.423880 4.118814 28 C 7.350133 7.783925 9.412274 7.668359 5.971498 29 C 6.574609 6.944634 8.260490 6.690987 5.503745 30 C 7.530686 7.903275 9.389219 7.715748 6.299607 31 C 8.911124 9.225608 10.690007 9.029041 7.717008 32 H 1.093918 2.827719 2.628517 2.152571 2.111247 33 H 2.842759 1.091800 3.461439 4.175110 2.618513 34 H 2.742823 1.089183 2.866751 4.223811 3.053057 35 H 2.164460 4.178695 3.549734 1.090386 2.748400 36 H 2.171207 4.246975 2.712792 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222264 2.418971 2.721293 3.771369 3.750348 39 H 3.737027 3.885827 2.128282 3.605535 4.927423 40 H 5.167450 5.066106 3.424095 5.669135 6.472906 41 H 5.614125 5.714869 3.422368 5.378885 7.016230 42 H 4.981460 2.865658 3.744807 6.269331 5.554755 43 H 4.951057 5.404358 7.173270 5.815710 3.496371 44 H 6.468624 4.455866 4.879424 7.253573 7.021087 45 H 6.341202 6.895817 8.601046 6.865359 4.848991 46 H 4.563306 5.029627 6.129363 4.699295 3.712496 47 H 8.288474 8.711161 10.405278 8.628037 6.867636 48 H 7.039481 7.344188 8.494938 7.041067 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790902 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490675 4.159602 6.817223 4.214684 4.792341 22 C 6.646174 7.273232 1.367401 8.000522 8.541752 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761983 1.475671 9.244406 9.134910 25 C 4.665179 4.190964 7.298570 5.279323 4.852631 26 C 9.114739 9.126643 2.510810 10.480573 10.494035 27 C 8.058028 7.516584 2.481969 9.365523 8.895317 28 C 10.301112 10.112679 3.780918 11.659912 11.493272 29 C 9.374975 8.680447 3.761655 10.664439 10.047824 30 C 10.420034 9.915764 4.270280 11.745829 11.293767 31 C 11.766769 11.134297 5.706053 13.077631 12.501979 32 H 2.754565 3.834608 4.311217 3.979142 4.803569 33 H 4.136553 4.474145 3.595221 5.461187 5.726723 34 H 2.925499 4.168556 4.665054 4.208025 5.167774 35 H 4.584843 3.832165 4.099932 5.608353 4.993947 36 H 3.407920 2.989435 5.353592 4.192818 3.844905 37 H 4.580506 4.618211 4.323661 5.546471 5.574692 38 H 4.000052 2.889831 4.899348 5.051135 4.203159 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387754 4.640373 7.064561 4.038724 5.153855 43 H 7.562238 8.310135 2.211255 8.906100 9.565535 44 H 5.550407 4.731359 8.028772 6.047033 5.284436 45 H 9.255543 9.529863 2.741097 10.621652 10.869812 46 H 7.277463 6.543030 2.667870 8.542938 7.913545 47 H 11.242533 11.148992 4.656682 12.608931 12.527310 48 H 9.698947 8.749916 4.629152 10.934651 10.085190 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 4.793837 8.835352 0.000000 24 C 7.815543 2.539696 9.776171 0.000000 25 C 2.088440 7.703347 5.338627 7.996095 0.000000 26 C 8.937147 3.036215 11.083956 1.399895 9.193767 27 C 7.882885 3.763271 9.709785 1.399801 7.701631 28 C 9.963290 4.416398 12.180085 2.421224 10.007239 29 C 9.026226 4.946947 10.938698 2.420743 8.650912 30 C 10.005089 5.212046 12.116554 2.794831 9.762555 31 C 11.234769 6.624043 13.387472 4.230629 10.839737 32 H 4.831026 4.224209 4.836040 5.693069 5.969555 33 H 3.243692 3.828588 6.113499 4.583720 3.882212 34 H 2.647358 4.487353 5.156661 5.919529 4.135012 35 H 6.336101 4.873691 5.751238 4.903351 6.507537 36 H 6.022377 5.793517 4.350082 6.404956 6.493075 37 H 6.910319 4.663013 5.961815 5.391758 7.550942 38 H 3.710499 5.645976 5.099925 5.567264 3.194690 39 H 4.616703 7.252117 3.371122 7.379522 4.215820 40 H 4.696476 8.505553 2.160668 9.964104 6.001028 41 H 5.604499 9.412639 2.142998 9.806277 5.337815 42 H 1.080399 6.909037 4.871742 8.183147 3.147900 43 H 7.603220 1.079780 9.804566 2.944167 8.505558 44 H 3.132249 8.544219 5.901793 8.590503 1.080246 45 H 9.154329 2.749591 11.339724 2.161278 9.635714 46 H 7.196537 4.020898 8.792421 2.144873 6.898374 47 H 10.862870 5.081892 13.177282 3.404603 10.968160 48 H 9.294939 5.885241 11.078785 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807298 6.140262 8.074900 7.518570 8.387755 33 H 5.724563 4.787499 6.794068 6.022797 6.923412 34 H 6.984858 6.322504 8.189348 7.630373 8.475203 35 H 6.201050 4.735799 7.148489 5.915642 7.027947 36 H 7.666693 6.401570 8.731052 7.638400 8.720939 37 H 6.497539 5.640457 7.608551 6.886925 7.780725 38 H 6.924805 5.149669 7.760963 6.221464 7.457378 39 H 8.772265 6.956566 9.650639 8.027871 9.321796 40 H 11.142453 10.192727 12.370529 11.518842 12.544983 41 H 11.187968 9.439844 12.114724 10.513971 11.810233 42 H 9.236995 8.417066 10.346185 9.618878 10.521103 43 H 2.934379 4.300240 4.263925 5.301911 5.288481 44 H 9.791082 8.146054 10.496845 8.975613 10.125472 45 H 1.084572 3.401217 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236405 3.322790 0.000000 34 H 9.838770 2.599345 1.779409 0.000000 35 H 8.276771 3.058763 4.259742 4.719461 0.000000 36 H 10.007161 2.497068 4.737584 4.538232 1.776550 37 H 9.099186 2.478858 4.892907 4.857136 1.774753 38 H 8.622230 4.034567 2.556319 3.475372 3.465773 39 H 10.471510 4.284523 4.507677 4.623008 3.500549 40 H 13.903436 4.514609 6.141099 4.682128 6.489089 41 H 12.955041 5.776766 6.575483 6.169359 5.545283 42 H 11.799561 4.751283 3.639664 2.544308 6.733422 43 H 6.629441 5.160919 4.660303 5.261543 5.932034 44 H 11.106849 6.907170 4.771388 5.186529 7.116388 45 H 4.584849 6.835917 5.985272 7.040365 6.638589 46 H 4.601286 5.572672 4.241973 5.787968 3.924612 47 H 2.673355 8.952497 7.710950 9.048788 8.151714 48 H 2.675252 8.047997 6.473115 8.134741 6.157058 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807089 0.000000 39 H 3.112144 4.660657 2.414701 0.000000 40 H 5.009874 6.209461 6.026413 4.947787 0.000000 41 H 4.499230 6.267756 4.753830 2.497872 4.296041 42 H 6.248788 7.041062 4.525596 5.267585 4.288023 43 H 6.833542 5.631234 6.633588 8.310232 9.343380 44 H 7.179939 8.307804 3.719949 4.594419 6.798962 45 H 7.953370 6.666523 7.480538 9.285822 11.195895 46 H 5.599757 5.074396 4.191334 5.927624 9.422289 47 H 9.703188 8.499242 8.807762 10.712395 13.282501 48 H 7.902948 7.329382 6.275519 7.992168 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055924 0.000000 43 H 10.455582 7.578068 0.000000 44 H 5.572024 4.163240 9.349211 0.000000 45 H 11.632926 9.331844 2.300116 10.314451 0.000000 46 H 8.414594 7.799125 4.763048 7.313950 4.292612 47 H 13.168783 11.199518 4.723379 11.467324 2.457635 48 H 10.448718 9.981459 6.318036 8.882887 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521687478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099945361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3300 2951. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000091 -0.000001548 -0.000001079 2 9 0.000000084 -0.000001215 -0.000000381 3 9 -0.000000119 0.000000929 -0.000000280 4 8 -0.000000096 0.000000806 0.000000236 5 7 0.000000011 -0.000000550 0.000001695 6 7 0.000000028 -0.000000279 -0.000000771 7 7 0.000000010 0.000000244 0.000001956 8 7 0.000000094 -0.000000503 0.000002549 9 7 -0.000000084 0.000001216 0.000000458 10 6 -0.000000092 0.000000033 -0.000000008 11 6 0.000000027 -0.000000199 -0.000001051 12 6 0.000000006 -0.000000692 0.000000608 13 6 -0.000000052 0.000000204 -0.000000115 14 6 -0.000000062 0.000000617 -0.000001611 15 6 0.000000069 -0.000000645 -0.000000878 16 6 0.000000083 -0.000000381 -0.000000449 17 6 0.000000002 0.000001209 0.000000160 18 6 -0.000000015 -0.000000639 -0.000000651 19 6 -0.000000020 -0.000000162 -0.000000384 20 6 -0.000000112 0.000001392 -0.000000047 21 6 0.000000078 -0.000000889 0.000001694 22 6 0.000000128 -0.000001760 -0.000000915 23 6 0.000000033 0.000000681 -0.000000163 24 6 0.000000037 -0.000000362 -0.000000504 25 6 -0.000000168 0.000000402 0.000002665 26 6 0.000000105 -0.000000789 -0.000000635 27 6 -0.000000012 0.000000477 -0.000000161 28 6 0.000000005 -0.000000361 -0.000000525 29 6 0.000000064 0.000000883 0.000000175 30 6 0.000000040 0.000000452 0.000000009 31 6 -0.000000182 0.000000670 0.000000215 32 1 0.000000089 -0.000000732 -0.000001168 33 1 0.000000087 -0.000000781 0.000000772 34 1 0.000000073 -0.000001271 0.000000440 35 1 -0.000000073 0.000001098 -0.000001383 36 1 -0.000000033 0.000000858 -0.000001654 37 1 0.000000007 0.000000366 -0.000002288 38 1 -0.000000002 0.000000902 0.000000959 39 1 -0.000000118 0.000001670 0.000000162 40 1 0.000000057 -0.000000699 -0.000000513 41 1 -0.000000132 0.000002072 0.000000066 42 1 0.000000082 -0.000001501 0.000001602 43 1 0.000000131 -0.000002168 -0.000000942 44 1 -0.000000057 0.000000780 0.000003118 45 1 0.000000080 -0.000001473 -0.000000886 46 1 -0.000000078 0.000000865 -0.000000022 47 1 0.000000016 -0.000000781 -0.000000499 48 1 -0.000000110 0.000001553 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000864 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 0.000000067 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= 3.18D-12 DEPred=-4.14D-11 R=-7.70D-02 Trust test=-7.70D-02 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.82528374D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 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D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000023 0.000004 NO Predicted change in Energy=-1.950742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717600 2.594875 2 9 0 -3.548888 -0.960087 1.777144 3 9 0 -6.994219 -0.946741 -1.385132 4 8 0 -0.814724 0.224310 -1.276493 5 7 0 -2.100886 2.015143 0.698650 6 7 0 1.550640 -1.061481 0.252435 7 7 0 -1.835266 2.723429 -0.423110 8 7 0 -3.641093 3.568936 0.632011 9 7 0 8.615182 1.016066 -1.665450 10 6 0 -1.510278 -0.227880 -0.142799 11 6 0 -0.881169 -1.590446 0.278650 12 6 0 -1.349933 0.812064 0.993773 13 6 0 -2.997592 -0.431986 -0.467428 14 6 0 -0.814181 -2.562938 -0.903275 15 6 0 0.483996 -1.421582 0.894149 16 6 0 -3.942759 -0.784163 0.493863 17 6 0 -3.470350 -0.264267 -1.768840 18 6 0 2.651109 -0.991334 1.079927 19 6 0 -5.287149 -0.962664 0.219547 20 6 0 -4.810680 -0.433974 -2.097296 21 6 0 -3.184573 2.525705 1.303022 22 6 0 2.406358 -1.310048 2.386948 23 6 0 -5.698078 -0.780094 -1.091667 24 6 0 3.944749 -0.575516 0.504431 25 6 0 -2.785514 3.642721 -0.415876 26 6 0 5.143232 -0.716524 1.213982 27 6 0 3.977264 -0.024083 -0.781768 28 6 0 6.345928 -0.307009 0.661183 29 6 0 5.175243 0.386842 -1.344824 30 6 0 6.365624 0.248608 -0.623073 31 6 0 7.609847 0.672993 -1.200417 32 1 0 -1.538172 -2.008887 1.046707 33 1 0 -0.293304 1.071664 1.084158 34 1 0 -1.708895 0.423941 1.946048 35 1 0 -0.148202 -2.172076 -1.673106 36 1 0 -1.807159 -2.710123 -1.334734 37 1 0 -0.434984 -3.531425 -0.568719 38 1 0 -0.996026 1.174832 -1.371505 39 1 0 -2.754126 -0.000335 -2.537206 40 1 0 -5.985249 -1.232247 1.001555 41 1 0 -5.166316 -0.301427 -3.111703 42 1 0 -3.592595 2.113085 2.214353 43 1 0 3.089866 -1.315489 3.222838 44 1 0 -2.855990 4.391362 -1.191441 45 1 0 5.145773 -1.161695 2.202978 46 1 0 3.049062 0.078127 -1.331590 47 1 0 7.270703 -0.420631 1.215322 48 1 0 5.193819 0.815742 -2.340328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742519 4.676589 0.000000 4 O 4.605618 4.266514 6.290415 0.000000 5 N 5.066106 3.480208 6.087661 2.960149 0.000000 6 N 2.560480 5.323552 8.701116 3.096099 4.795661 7 N 5.960083 4.620163 6.403939 2.831141 1.352985 8 N 7.148119 4.672459 5.975254 4.776742 2.188824 9 N 9.352005 12.795360 15.734822 9.471077 11.019131 10 C 3.850973 2.894519 5.668666 1.404825 2.467389 11 C 2.836695 3.124030 6.368038 2.390863 3.829410 12 C 3.657726 2.930800 6.372641 2.405413 1.448595 13 C 5.008650 2.370848 4.132818 2.418723 2.855216 14 C 3.924686 4.151193 6.406025 2.812125 5.018027 15 C 1.746907 4.154131 7.832260 3.017833 4.304754 16 C 5.227054 1.353844 3.587265 3.733066 3.357164 17 C 6.243287 3.614463 3.609800 2.744716 3.627624 18 C 2.535912 6.239154 9.955444 4.363772 5.636109 19 C 6.532841 2.334024 2.342933 4.863089 4.387385 20 C 7.389355 4.108552 2.353286 4.132157 4.599834 21 C 5.930226 3.536701 5.813558 4.191240 1.341758 22 C 1.716892 5.996606 10.135652 5.113748 5.849999 23 C 7.487804 3.589079 1.339357 4.989001 4.894729 24 C 3.983821 7.610669 11.107173 5.144317 6.580192 25 C 7.092848 5.155377 6.302049 4.038589 2.088036 26 C 4.711251 8.713749 12.414754 6.525709 7.759176 27 C 4.967388 8.004192 11.026730 4.823857 6.579816 28 C 6.084899 9.978941 13.511336 7.437192 8.760277 29 C 6.286411 9.363299 12.242381 5.992562 7.731055 30 C 6.763060 10.272270 13.434843 7.210059 8.749251 31 C 8.194840 11.664055 14.694775 8.436854 9.985297 32 H 2.779299 2.382541 6.067162 3.302696 4.078064 33 H 3.339758 3.899624 7.421160 2.561750 2.075119 34 H 3.325803 2.308600 6.396107 3.350248 2.059510 35 H 4.385404 4.993777 6.960771 2.518773 5.193361 36 H 4.793112 3.972409 5.478836 3.098260 5.152578 37 H 3.834860 4.670252 7.097231 3.840663 5.928395 38 H 5.210792 4.581372 6.362357 0.972311 2.492464 39 H 6.448025 4.490701 4.494592 2.324036 3.867769 40 H 6.939647 2.571277 2.606878 5.834843 5.072038 41 H 8.342166 5.191410 2.595902 4.751921 5.411299 42 H 5.804355 3.104423 5.821502 4.844589 2.128883 43 H 2.454333 6.803630 11.093157 6.153111 6.663973 44 H 8.041763 6.158783 6.757056 4.640939 3.128745 45 H 4.446549 8.707416 12.660969 7.039549 8.054152 46 H 4.890841 7.367161 10.095579 3.866943 5.864799 47 H 6.788567 10.847589 14.509554 8.485235 9.696732 48 H 7.106884 9.825582 12.351802 6.130589 7.992913 6 7 8 9 10 6 N 0.000000 7 N 5.123111 0.000000 8 N 6.966988 2.255920 0.000000 9 N 7.609352 10.661631 12.728384 0.000000 10 C 3.196923 2.982351 4.422275 10.314592 0.000000 11 C 2.488812 4.473510 5.861848 10.037635 1.558840 12 C 3.531724 2.428255 3.602864 10.315843 1.548867 13 C 4.647675 3.362976 4.198837 11.763870 1.535951 14 C 3.030250 5.405446 6.924479 10.114498 2.552522 15 C 1.295839 4.929022 6.479995 8.866221 2.545056 16 C 5.505690 4.193515 4.365725 12.868774 2.575219 17 C 5.470964 3.662078 4.526222 12.153602 2.547002 18 C 1.378657 6.015492 7.783861 6.865634 4.403982 19 C 6.838582 5.090755 4.838907 14.168395 3.864707 20 C 6.810388 4.650288 4.984008 13.510843 3.841248 21 C 6.032733 2.199831 1.321740 12.260712 3.532123 22 C 2.313046 6.492822 7.965924 7.770601 4.786517 23 C 7.377649 5.257657 5.110412 14.436926 4.329314 24 C 2.455895 6.719520 8.645100 5.390219 5.504278 25 C 6.432603 1.322165 1.354816 11.765910 4.084403 26 C 3.735008 7.950647 9.791231 4.831918 6.807997 27 C 2.834479 6.439174 8.540955 4.834573 5.528374 28 C 4.871457 8.791541 10.712814 3.509026 7.897634 29 C 4.217420 7.446908 9.579216 3.511681 6.820479 30 C 5.066253 8.568508 10.617636 2.595391 7.904906 31 C 6.467857 9.696322 11.761289 1.159592 9.225335 32 H 3.327041 4.964216 5.975480 10.936029 2.141889 33 H 2.939762 2.716216 4.201010 9.323335 2.162236 34 H 3.962243 3.304017 3.918044 10.953543 2.197180 35 H 2.797712 5.326785 7.104440 9.325299 2.824356 36 H 4.063489 5.509567 6.830664 11.073349 2.769544 37 H 3.273778 6.411333 7.882639 10.187640 3.500153 38 H 3.758162 2.000482 4.091722 9.617013 1.934367 39 H 5.238238 3.568276 4.854929 11.447890 2.707789 40 H 7.574956 5.907572 5.355650 15.011343 4.726909 41 H 7.550670 5.241582 5.596554 13.919667 4.710246 42 H 6.354515 3.227528 2.150734 12.856366 3.920756 43 H 3.355149 7.339123 8.710671 7.736965 5.802734 44 H 7.157979 2.101002 2.148895 11.966834 4.924225 45 H 4.091410 8.409841 10.102267 5.634197 7.118826 46 H 2.460307 5.628465 7.797412 5.654457 4.721699 47 H 5.835834 9.771809 11.632892 3.488635 8.887478 48 H 4.849653 7.531469 9.719596 3.493039 7.131843 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525452 2.529337 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173286 3.085546 1.393359 3.860575 4.490288 17 C 3.557362 3.645091 1.394742 3.617779 4.905888 18 C 3.671235 4.389533 5.883451 4.290834 2.217207 19 C 4.450873 4.387568 2.448597 4.881501 5.828534 20 C 4.735357 4.804590 2.437983 4.682967 6.160982 21 C 4.826770 2.529447 3.452156 6.031649 5.404317 22 C 3.915530 4.533654 6.174231 4.771496 2.436466 23 C 5.073169 5.078423 2.793471 5.202545 6.524799 24 C 4.936653 5.495315 7.011505 5.345923 3.583926 25 C 5.612035 3.472841 4.080547 6.529465 6.168713 26 C 6.158896 6.674299 8.317519 6.586561 4.723122 27 C 5.213669 5.677210 6.993840 5.423881 4.118813 28 C 7.350135 7.783908 9.412266 7.668370 5.971499 29 C 6.574608 6.944622 8.260481 6.690992 5.503745 30 C 7.530687 7.903259 9.389209 7.715757 6.299607 31 C 8.911125 9.225588 10.689996 9.029053 7.717008 32 H 1.093918 2.827720 2.628522 2.152571 2.111246 33 H 2.842756 1.091800 3.461438 4.175109 2.618507 34 H 2.742827 1.089183 2.866743 4.223813 3.053067 35 H 2.164460 4.178695 3.549732 1.090386 2.748402 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022902 1.092559 2.726892 38 H 3.222261 2.418965 2.721302 3.771370 3.750335 39 H 3.737040 3.885816 2.128282 3.605559 4.927430 40 H 5.167449 5.066105 3.424095 5.669132 6.472906 41 H 5.614139 5.714856 3.422368 5.378910 7.016240 42 H 4.981458 2.865659 3.744778 6.269320 5.554764 43 H 4.951057 5.404352 7.173268 5.815713 3.496371 44 H 6.468625 4.455866 4.879439 7.253572 7.021076 45 H 6.341206 6.895803 8.601042 6.865372 4.848994 46 H 4.563302 5.029626 6.129357 4.699290 3.712493 47 H 8.288476 8.711141 10.405270 8.628052 6.867638 48 H 7.039479 7.344177 8.494927 7.041069 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790903 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755000 1.390384 8.129187 2.423695 0.000000 21 C 3.490674 4.159561 6.817221 4.214672 4.792294 22 C 6.646172 7.273234 1.367401 8.000522 8.541755 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890274 7.761980 1.475671 9.244403 9.134908 25 C 4.665205 4.190951 7.298545 5.279347 4.852619 26 C 9.114734 9.126640 2.510811 10.480570 10.494034 27 C 8.058021 7.516578 2.481969 9.365517 8.895312 28 C 10.301104 10.112673 3.780918 11.659906 11.493269 29 C 9.374966 8.680439 3.761655 10.664431 10.047816 30 C 10.420025 9.915756 4.270280 11.745821 11.293760 31 C 11.766758 11.134286 5.706053 13.077622 12.501970 32 H 2.754564 3.834621 4.311217 3.979147 4.803583 33 H 4.136552 4.474141 3.595212 5.461184 5.726716 34 H 2.925492 4.168543 4.665062 4.208014 5.167757 35 H 4.584836 3.832175 4.099937 5.608350 4.993960 36 H 3.407914 2.989458 5.353595 4.192819 3.844930 37 H 4.580503 4.618231 4.323663 5.546477 5.574716 38 H 4.000062 2.889838 4.899325 5.051146 4.203167 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.837999 2.163553 8.897071 3.398391 1.083083 42 H 3.387735 4.640321 7.064572 4.038688 5.153791 43 H 7.562236 8.310135 2.211255 8.906100 9.565538 44 H 5.550439 4.731354 8.028740 6.047067 5.284435 45 H 9.255539 9.529863 2.741097 10.621651 10.869815 46 H 7.277457 6.543023 2.667870 8.542932 7.913539 47 H 11.242525 11.148986 4.656682 12.608926 12.527307 48 H 9.698937 8.749905 4.629152 10.934641 10.085179 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 4.793803 8.835355 0.000000 24 C 7.815532 2.539696 9.776169 0.000000 25 C 2.088440 7.703329 5.338633 7.996057 0.000000 26 C 8.937131 3.036215 11.083955 1.399895 9.193719 27 C 7.882871 3.763271 9.709779 1.399801 7.701590 28 C 9.963266 4.416397 12.180081 2.421225 10.007180 29 C 9.026203 4.946947 10.938690 2.420743 8.650858 30 C 10.005062 5.212046 12.116547 2.794831 9.762493 31 C 11.234734 6.624042 13.387463 4.230629 10.839664 32 H 4.831031 4.224209 4.836051 5.693069 5.969563 33 H 3.243697 3.828575 6.113493 4.583708 3.882209 34 H 2.647361 4.487362 5.156645 5.919532 4.135014 35 H 6.336089 4.873696 5.751244 4.903358 6.507526 36 H 6.022367 5.793518 4.350097 6.404961 6.493081 37 H 6.910316 4.663015 5.961833 5.391763 7.550941 38 H 3.710483 5.645955 5.099935 5.567235 3.194678 39 H 4.616656 7.252120 3.371122 7.379520 4.215789 40 H 4.696474 8.505553 2.160668 9.964100 6.001060 41 H 5.604443 9.412645 2.142998 9.806277 5.337790 42 H 1.080399 6.909056 4.871684 8.183151 3.147900 43 H 7.603226 1.079780 9.804568 2.944167 8.505538 44 H 3.132249 8.544194 5.901811 8.590454 1.080246 45 H 9.154315 2.749590 11.339726 2.161278 9.635669 46 H 7.196528 4.020898 8.792415 2.144873 6.898343 47 H 10.862843 5.081891 13.177279 3.404603 10.968096 48 H 9.294913 5.885241 11.078775 3.404178 8.681306 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807301 6.140260 8.074902 7.518569 8.387755 33 H 5.724543 4.787493 6.794045 6.022786 6.923394 34 H 6.984857 6.322508 8.189343 7.630372 8.475198 35 H 6.201063 4.735802 7.148504 5.915648 7.027959 36 H 7.666703 6.401572 8.731064 7.638405 8.720948 37 H 6.497552 5.640458 7.608567 6.886930 7.780738 38 H 6.924771 5.149640 7.760925 6.221431 7.457341 39 H 8.772263 6.956560 9.650633 8.027862 9.321787 40 H 11.142450 10.192721 12.370523 11.518834 12.544976 41 H 11.187969 9.439839 12.114721 10.513964 11.810227 42 H 9.236996 8.417065 10.346179 9.618869 10.521092 43 H 2.934378 4.300241 4.263924 5.301912 5.288480 44 H 9.791022 8.146002 10.496771 8.975545 10.125395 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236384 3.322784 0.000000 34 H 9.838761 2.599349 1.779409 0.000000 35 H 8.276785 3.058763 4.259743 4.719464 0.000000 36 H 10.007173 2.497067 4.737585 4.538231 1.776550 37 H 9.099202 2.478859 4.892904 4.857141 1.774753 38 H 8.622190 4.034568 2.556314 3.475367 3.465770 39 H 10.471500 4.284537 4.507672 4.622995 3.500567 40 H 13.903426 4.514610 6.141096 4.682118 6.489084 41 H 12.955032 5.776783 6.575476 6.169341 5.545301 42 H 11.799543 4.751285 3.639673 2.544311 6.733408 43 H 6.629440 5.160918 4.660289 5.261551 5.932039 44 H 11.106759 6.907180 4.771383 5.186530 7.116378 45 H 4.584848 6.835921 5.985249 7.040364 6.638604 46 H 4.601286 5.572669 4.241977 5.787975 3.924607 47 H 2.673355 8.952500 7.710924 9.048781 8.151731 48 H 2.675251 8.047995 6.473108 8.134739 6.157062 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968899 4.807087 0.000000 39 H 3.112176 4.660682 2.414703 0.000000 40 H 5.009870 6.209462 6.026424 4.947787 0.000000 41 H 4.499264 6.267788 4.753836 2.497872 4.296042 42 H 6.248770 7.041057 4.525579 5.267532 4.287997 43 H 6.833543 5.631238 6.633566 8.310233 9.343379 44 H 7.179949 8.307804 3.719940 4.594394 6.799005 45 H 7.953382 6.666541 7.480506 9.285822 11.195894 46 H 5.599753 5.074388 4.191311 5.927618 9.422283 47 H 9.703202 8.499262 8.807723 10.712390 13.282495 48 H 7.902951 7.329385 6.275487 7.992156 11.846265 41 42 43 44 45 41 H 0.000000 42 H 6.055852 0.000000 43 H 10.455586 7.578090 0.000000 44 H 5.572009 4.163239 9.349182 0.000000 45 H 11.632931 9.331848 2.300113 10.314394 0.000000 46 H 8.414589 7.799126 4.763050 7.313910 4.292613 47 H 13.168781 11.199509 4.723377 11.467244 2.457634 48 H 10.448707 9.981447 6.318036 8.882816 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832951 0.0629148 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7532242598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7110500253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000188 -0.000002069 -0.000001320 2 9 0.000000031 -0.000001151 -0.000000507 3 9 0.000000099 0.000000825 -0.000000252 4 8 -0.000000013 0.000000816 0.000000252 5 7 0.000000190 -0.000000237 0.000001188 6 7 0.000000012 -0.000000091 -0.000000683 7 7 -0.000000263 0.000000314 0.000001980 8 7 -0.000000051 -0.000000237 0.000002723 9 7 0.000000035 0.000000940 0.000000295 10 6 0.000000122 -0.000000003 -0.000000017 11 6 -0.000000019 -0.000000166 -0.000000996 12 6 -0.000000015 -0.000000613 0.000000856 13 6 0.000000132 0.000000347 -0.000000213 14 6 -0.000000038 0.000000558 -0.000001634 15 6 -0.000000027 -0.000000471 -0.000000700 16 6 -0.000000194 -0.000000442 0.000000021 17 6 -0.000000062 0.000001169 -0.000000012 18 6 -0.000000019 -0.000000983 -0.000000809 19 6 0.000000154 -0.000000129 -0.000000307 20 6 -0.000000201 0.000001271 -0.000000002 21 6 0.000000107 -0.000001055 0.000002196 22 6 0.000000057 -0.000001253 -0.000000756 23 6 -0.000000174 0.000000763 -0.000000388 24 6 0.000000113 -0.000000310 -0.000000379 25 6 0.000000190 -0.000000081 0.000002378 26 6 0.000000177 -0.000000767 -0.000000591 27 6 -0.000000039 0.000000640 -0.000000211 28 6 0.000000021 -0.000000376 -0.000000564 29 6 0.000000169 0.000000890 0.000000234 30 6 0.000000089 0.000000403 -0.000000177 31 6 -0.000000481 0.000000887 0.000000500 32 1 0.000000097 -0.000000718 -0.000001262 33 1 -0.000000056 -0.000000731 0.000000758 34 1 0.000000081 -0.000001291 0.000000422 35 1 -0.000000064 0.000001118 -0.000001368 36 1 -0.000000081 0.000000876 -0.000001698 37 1 -0.000000029 0.000000366 -0.000002273 38 1 -0.000000084 0.000000931 0.000000819 39 1 -0.000000099 0.000001615 0.000000130 40 1 0.000000026 -0.000000689 -0.000000542 41 1 -0.000000099 0.000001994 0.000000065 42 1 0.000000091 -0.000001477 0.000001750 43 1 0.000000153 -0.000002169 -0.000000943 44 1 -0.000000104 0.000000773 0.000003073 45 1 0.000000069 -0.000001533 -0.000000922 46 1 -0.000000075 0.000000893 0.000000007 47 1 0.000000012 -0.000000880 -0.000000537 48 1 -0.000000124 0.000001529 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000136 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= 1.50D-11 DEPred=-1.95D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.84180186D-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= 3.14411416D-03 Quartic linear search produced a step of -0.60074. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87519 0.00000 0.00000 -0.00000 0.00000 1.87519 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 0.00000 -0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 0.00000 1.92881 A32 1.91944 0.00000 -0.00000 0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 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1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 -0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 -0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 -0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 -0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A78 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82993 -0.00000 -0.00001 0.00000 -0.00001 -2.82994 D6 -0.74458 -0.00000 -0.00001 0.00000 -0.00001 -0.74459 D7 1.37093 0.00000 -0.00001 0.00000 -0.00001 1.37092 D8 3.03571 -0.00000 0.00000 -0.00000 -0.00000 3.03570 D9 0.01154 -0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 -1.03269 0.00000 0.00001 0.00000 0.00001 -1.03268 D11 1.05081 0.00000 0.00001 0.00000 0.00001 1.05082 D12 3.11656 0.00000 0.00001 0.00000 0.00001 3.11658 D13 1.96416 0.00000 0.00001 0.00000 0.00001 1.96417 D14 -2.23553 0.00000 0.00001 0.00000 0.00001 -2.23552 D15 -0.16977 0.00000 0.00001 0.00000 0.00001 -0.16976 D16 -0.01784 0.00000 0.00000 -0.00000 0.00000 -0.01784 D17 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 0.00000 -0.00000 0.00000 -0.00000 -3.02674 D19 0.11945 0.00000 -0.00000 0.00000 -0.00000 0.11945 D20 -0.00581 0.00000 -0.00000 -0.00000 -0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D23 -3.12670 -0.00000 -0.00000 0.00000 -0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 -0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 0.00000 0.00000 -0.90487 D31 1.26214 0.00000 0.00000 0.00000 0.00001 1.26215 D32 -2.97465 0.00000 0.00000 0.00000 0.00001 -2.97465 D33 -2.97530 0.00000 0.00000 0.00000 0.00001 -2.97529 D34 -0.80829 0.00000 0.00000 0.00001 0.00001 -0.80828 D35 1.23811 0.00000 0.00000 0.00000 0.00001 1.23811 D36 1.19094 -0.00000 0.00000 0.00000 0.00000 1.19094 D37 -2.92524 -0.00000 0.00000 0.00000 0.00000 -2.92523 D38 -0.87885 -0.00000 0.00000 0.00000 0.00000 -0.87884 D39 1.23646 0.00000 0.00001 0.00000 0.00001 1.23646 D40 -0.84737 0.00000 0.00001 0.00000 0.00001 -0.84736 D41 -2.95361 0.00000 0.00001 0.00000 0.00001 -2.95360 D42 -2.99252 0.00000 0.00001 -0.00000 0.00001 -2.99251 D43 1.20684 0.00000 0.00001 -0.00000 0.00001 1.20685 D44 -0.89940 0.00000 0.00001 -0.00000 0.00001 -0.89939 D45 -0.88367 0.00000 0.00000 0.00000 0.00000 -0.88366 D46 -2.96749 0.00000 0.00000 0.00000 0.00000 -2.96749 D47 1.20946 0.00000 0.00001 0.00000 0.00001 1.20946 D48 -3.05925 0.00000 0.00001 0.00000 0.00001 -3.05924 D49 0.07889 0.00000 0.00001 -0.00000 0.00001 0.07890 D50 1.16214 0.00000 0.00001 0.00000 0.00001 1.16215 D51 -1.98291 0.00000 0.00001 0.00000 0.00001 -1.98290 D52 -0.95620 0.00000 0.00001 0.00000 0.00001 -0.95620 D53 2.18194 0.00000 0.00001 -0.00000 0.00001 2.18195 D54 1.11774 0.00000 0.00000 -0.00000 0.00000 1.11775 D55 -0.98363 0.00000 0.00000 -0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 -0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 -0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05868 0.00000 0.00000 -0.00000 -0.00000 1.05868 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92871 D64 -1.21800 0.00000 -0.00000 -0.00000 -0.00000 -1.21800 D65 -2.17721 0.00000 0.00000 0.00000 0.00000 -2.17721 D66 0.95926 -0.00000 -0.00000 -0.00000 -0.00000 0.95926 D67 -0.10618 0.00000 0.00000 -0.00000 0.00000 -0.10618 D68 3.03030 -0.00000 -0.00000 -0.00000 -0.00000 3.03030 D69 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D70 3.13350 0.00000 0.00000 -0.00000 0.00000 3.13350 D71 -3.13978 0.00000 -0.00000 0.00000 -0.00000 -3.13978 D72 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D73 -3.13563 -0.00000 -0.00000 0.00000 -0.00000 -3.13563 D74 0.01399 -0.00000 -0.00000 0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D78 -0.00157 -0.00000 0.00000 -0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13671 -0.00000 -0.00000 0.00000 0.00000 -3.13671 D81 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 -0.00000 -0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D86 -3.12285 -0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00001 -0.00000 0.00000 3.13061 D88 0.00369 0.00000 0.00000 -0.00000 0.00000 0.00369 D89 -2.93291 0.00000 0.00001 0.00000 0.00001 -2.93290 D90 0.21052 0.00000 0.00000 0.00000 0.00001 0.21053 D91 0.22427 0.00000 0.00001 0.00000 0.00001 0.22428 D92 -2.91549 0.00000 0.00000 0.00000 0.00001 -2.91548 D93 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 -0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 -0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.136959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717598 2.594869 2 9 0 -3.548885 -0.960065 1.777148 3 9 0 -6.994219 -0.946763 -1.385125 4 8 0 -0.814729 0.224318 -1.276502 5 7 0 -2.100891 2.015148 0.698649 6 7 0 1.550642 -1.061471 0.252433 7 7 0 -1.835294 2.723429 -0.423121 8 7 0 -3.641102 3.568937 0.632030 9 7 0 8.615198 1.016039 -1.665441 10 6 0 -1.510279 -0.227873 -0.142805 11 6 0 -0.881167 -1.590438 0.278642 12 6 0 -1.349931 0.812073 0.993765 13 6 0 -2.997593 -0.431983 -0.467429 14 6 0 -0.814176 -2.562928 -0.903283 15 6 0 0.483996 -1.421574 0.894144 16 6 0 -3.942758 -0.784155 0.493866 17 6 0 -3.470353 -0.264279 -1.768843 18 6 0 2.651109 -0.991328 1.079927 19 6 0 -5.287148 -0.962662 0.219553 20 6 0 -4.810683 -0.433994 -2.097296 21 6 0 -3.184567 2.525711 1.303038 22 6 0 2.406356 -1.310043 2.386947 23 6 0 -5.698078 -0.780107 -1.091663 24 6 0 3.944752 -0.575513 0.504434 25 6 0 -2.785544 3.642718 -0.415875 26 6 0 5.143234 -0.716537 1.213983 27 6 0 3.977270 -0.024071 -0.781761 28 6 0 6.345933 -0.307028 0.661186 29 6 0 5.175253 0.386849 -1.344816 30 6 0 6.365633 0.248599 -0.623066 31 6 0 7.609859 0.672976 -1.200408 32 1 0 -1.538170 -2.008881 1.046698 33 1 0 -0.293302 1.071677 1.084141 34 1 0 -1.708883 0.423949 1.946044 35 1 0 -0.148197 -2.172063 -1.673114 36 1 0 -1.807154 -2.710114 -1.334744 37 1 0 -0.434979 -3.531415 -0.568728 38 1 0 -0.996041 1.174837 -1.371518 39 1 0 -2.754131 -0.000352 -2.537213 40 1 0 -5.985246 -1.232241 1.001564 41 1 0 -5.166320 -0.301459 -3.111705 42 1 0 -3.592571 2.113096 2.214380 43 1 0 3.089863 -1.315487 3.222837 44 1 0 -2.856037 4.391354 -1.191442 45 1 0 5.145772 -1.161717 2.202974 46 1 0 3.049069 0.078151 -1.331582 47 1 0 7.270708 -0.420663 1.215323 48 1 0 5.193831 0.815756 -2.340316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605625 4.266514 6.290416 0.000000 5 N 5.066109 3.480193 6.087668 2.960153 0.000000 6 N 2.560480 5.323552 8.701115 3.096107 4.795663 7 N 5.960095 4.620141 6.403926 2.831142 1.352985 8 N 7.148117 4.672437 5.975271 4.776752 2.188824 9 N 9.352005 12.795363 15.734836 9.471094 11.019151 10 C 3.850975 2.894519 5.668666 1.404825 2.467389 11 C 2.836695 3.124036 6.368033 2.390863 3.829410 12 C 3.657729 2.930795 6.372646 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418724 2.855217 14 C 3.924684 4.151206 6.406020 2.812123 5.018028 15 C 1.746906 4.154132 7.832255 3.017838 4.304755 16 C 5.227050 1.353844 3.587265 3.733066 3.357158 17 C 6.243283 3.614463 3.609800 2.744716 3.627634 18 C 2.535912 6.239152 9.955442 4.363781 5.636114 19 C 6.532834 2.334024 2.342933 4.863089 4.387382 20 C 7.389349 4.108552 2.353285 4.132157 4.599845 21 C 5.930220 3.536686 5.813583 4.191249 1.341758 22 C 1.716892 5.996602 10.135646 5.113757 5.850002 23 C 7.487797 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610668 11.107176 5.144329 6.580201 25 C 7.092855 5.155352 6.302042 4.038595 2.088036 26 C 4.711250 8.713747 12.414755 6.525722 7.759190 27 C 4.967388 8.004193 11.026740 4.823870 6.579823 28 C 6.084898 9.978940 13.511341 7.437207 8.760294 29 C 6.286411 9.363301 12.242394 5.992576 7.731065 30 C 6.763060 10.272271 13.434853 7.210074 8.749266 31 C 8.194839 11.664057 14.694788 8.436870 9.985315 32 H 2.779297 2.382550 6.067152 3.302696 4.078064 33 H 3.339771 3.899623 7.421164 2.561745 2.075119 34 H 3.325797 2.308599 6.396118 3.350248 2.059509 35 H 4.385403 4.993788 6.960770 2.518771 5.193362 36 H 4.793110 3.972426 5.478831 3.098256 5.152579 37 H 3.834857 4.670266 7.097223 3.840662 5.928395 38 H 5.210804 4.581366 6.362352 0.972311 2.492470 39 H 6.448022 4.490701 4.494591 2.324037 3.867785 40 H 6.939640 2.571278 2.606877 5.834843 5.072032 41 H 8.342159 5.191410 2.595902 4.751921 5.411314 42 H 5.804341 3.104416 5.821545 4.844599 2.128883 43 H 2.454333 6.803625 11.093151 6.153120 6.663977 44 H 8.041774 6.158754 6.757038 4.640944 3.128745 45 H 4.446547 8.707413 12.660966 7.039561 8.054166 46 H 4.890842 7.367163 10.095591 3.866954 5.864800 47 H 6.788565 10.847589 14.509557 8.485251 9.696751 48 H 7.106885 9.825585 12.351819 6.130603 7.992923 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609352 10.661675 12.728415 0.000000 10 C 3.196926 2.982347 4.422279 10.314602 0.000000 11 C 2.488813 4.473508 5.861849 10.037636 1.558840 12 C 3.531722 2.428256 3.602863 10.315850 1.548867 13 C 4.647677 3.362964 4.198842 11.763882 1.535951 14 C 3.030250 5.405442 6.924483 10.114494 2.552522 15 C 1.295839 4.929030 6.479996 8.866221 2.545057 16 C 5.505691 4.193496 4.365718 12.868782 2.575219 17 C 5.470966 3.662074 4.526245 12.153619 2.547002 18 C 1.378657 6.015512 7.783866 6.865633 4.403985 19 C 6.838583 5.090736 4.838905 14.168404 3.864707 20 C 6.810389 4.650282 4.984035 13.510861 3.841248 21 C 6.032732 2.199831 1.321740 12.260727 3.532128 22 C 2.313047 6.492840 7.965924 7.770600 4.786519 23 C 7.377649 5.257644 5.110426 14.436940 4.329314 24 C 2.455896 6.719546 8.645111 5.390219 5.504283 25 C 6.432615 1.322165 1.354816 11.765958 4.084402 26 C 3.735007 7.950681 9.791248 4.831918 6.808003 27 C 2.834481 6.439198 8.540967 4.834573 5.528380 28 C 4.871456 8.791579 10.712835 3.509025 7.897641 29 C 4.217421 7.446938 9.579234 3.511681 6.820487 30 C 5.066254 8.568545 10.617658 2.595390 7.904914 31 C 6.467857 9.696363 11.761316 1.159592 9.225344 32 H 3.327041 4.964212 5.975477 10.936029 2.141888 33 H 2.939760 2.716222 4.201010 9.323340 2.162235 34 H 3.962233 3.304017 3.918042 10.953540 2.197181 35 H 2.797713 5.326783 7.104447 9.325296 2.824356 36 H 4.063489 5.509558 6.830670 11.073346 2.769544 37 H 3.273777 6.411330 7.882642 10.187630 3.500153 38 H 3.758176 2.000484 4.091732 9.617043 1.934366 39 H 5.238240 3.568281 4.854961 11.447911 2.707789 40 H 7.574957 5.907550 5.355640 15.011350 4.726909 41 H 7.550670 5.241581 5.596589 13.919688 4.710246 42 H 6.354507 3.227528 2.150735 12.856367 3.920765 43 H 3.355149 7.339143 8.710671 7.736964 5.802737 44 H 7.157995 2.101002 2.148895 11.966898 4.924222 45 H 4.091408 8.409876 10.102283 5.634197 7.118831 46 H 2.460310 5.628481 7.797420 5.654457 4.721704 47 H 5.835833 9.771851 11.632916 3.488634 8.887486 48 H 4.849655 7.531497 9.719614 3.493039 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525451 2.529339 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173287 3.085546 1.393360 3.860581 4.490287 17 C 3.557356 3.645097 1.394742 3.617770 4.905885 18 C 3.671235 4.389533 5.883453 4.290834 2.217207 19 C 4.450872 4.387570 2.448597 4.881504 5.828531 20 C 4.735350 4.804597 2.437983 4.682957 6.160978 21 C 4.826771 2.529446 3.452168 6.031654 5.404314 22 C 3.915531 4.533654 6.174231 4.771495 2.436466 23 C 5.073165 5.078428 2.793471 5.202541 6.524795 24 C 4.936654 5.495317 7.011510 5.345922 3.583926 25 C 5.612034 3.472841 4.080540 6.529464 6.168719 26 C 6.158894 6.674304 8.317523 6.586556 4.723121 27 C 5.213672 5.677209 6.993848 5.423884 4.118815 28 C 7.350134 7.783914 9.412273 7.668365 5.971498 29 C 6.574611 6.944623 8.260491 6.690994 5.503746 30 C 7.530687 7.903263 9.389218 7.715755 6.299608 31 C 8.911126 9.225594 10.690007 9.029050 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175108 2.618509 34 H 2.742826 1.089183 2.866749 4.223814 3.053059 35 H 2.164460 4.178693 3.549734 1.090386 2.748402 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222262 2.418967 2.721297 3.771367 3.750344 39 H 3.737032 3.885823 2.128282 3.605543 4.927428 40 H 5.167450 5.066106 3.424095 5.669139 6.472904 41 H 5.614130 5.714864 3.422368 5.378896 7.016235 42 H 4.981461 2.865659 3.744800 6.269330 5.554756 43 H 4.951057 5.404354 7.173268 5.815712 3.496371 44 H 6.468624 4.455866 4.879427 7.253570 7.021084 45 H 6.341203 6.895809 8.601044 6.865363 4.848991 46 H 4.563307 5.029620 6.129365 4.699298 3.712496 47 H 8.288475 8.711150 10.405277 8.628044 6.867637 48 H 7.039483 7.344177 8.494939 7.041074 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159588 6.817218 4.214681 4.792325 22 C 6.646169 7.273234 1.367401 8.000517 8.541753 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890276 7.761987 1.475671 9.244405 9.134914 25 C 4.665187 4.190956 7.298562 5.279329 4.852623 26 C 9.114735 9.126647 2.510810 10.480570 10.494039 27 C 8.058027 7.516590 2.481969 9.365523 8.895323 28 C 10.301108 10.112683 3.780917 11.659909 11.493277 29 C 9.374973 8.680453 3.761655 10.664439 10.047831 30 C 10.420031 9.915769 4.270280 11.745828 11.293774 31 C 11.766765 11.134302 5.706053 13.077630 12.501986 32 H 2.754563 3.834611 4.311216 3.979143 4.803572 33 H 4.136553 4.474143 3.595214 5.461186 5.726720 34 H 2.925497 4.168552 4.665051 4.208022 5.167768 35 H 4.584843 3.832170 4.099937 5.608356 4.993955 36 H 3.407923 2.989445 5.353594 4.192825 3.844917 37 H 4.580509 4.618220 4.323661 5.546478 5.574704 38 H 4.000056 2.889835 4.899343 5.051140 4.203164 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387751 4.640357 7.064558 4.038714 5.153835 43 H 7.562232 8.310135 2.211255 8.906094 9.565536 44 H 5.550416 4.731353 8.028763 6.047041 5.284430 45 H 9.255538 9.529866 2.741096 10.621648 10.869816 46 H 7.277464 6.543036 2.667870 8.542940 7.913552 47 H 11.242528 11.148995 4.656681 12.608928 12.527315 48 H 9.698947 8.749923 4.629152 10.934652 10.085198 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793825 8.835350 0.000000 24 C 7.815533 2.539695 9.776173 0.000000 25 C 2.088440 7.703342 5.338626 7.996082 0.000000 26 C 8.937135 3.036214 11.083957 1.399895 9.193751 27 C 7.882873 3.763271 9.709789 1.399801 7.701615 28 C 9.963274 4.416397 12.180086 2.421224 10.007219 29 C 9.026209 4.946947 10.938702 2.420743 8.650890 30 C 10.005071 5.212045 12.116557 2.794831 9.762531 31 C 11.234746 6.624041 13.387475 4.230629 10.839708 32 H 4.831031 4.224208 4.836042 5.693069 5.969558 33 H 3.243693 3.828583 6.113496 4.583710 3.882212 34 H 2.647358 4.487351 5.156655 5.919523 4.135013 35 H 6.336096 4.873696 5.751244 4.903358 6.507529 36 H 6.022377 5.793518 4.350093 6.404960 6.493076 37 H 6.910320 4.663013 5.961826 5.391760 7.550940 38 H 3.710493 5.645972 5.099930 5.567258 3.194685 39 H 4.616687 7.252121 3.371122 7.379529 4.215806 40 H 4.696476 8.505547 2.160668 9.964100 6.001037 41 H 5.604479 9.412643 2.142998 9.806284 5.337802 42 H 1.080399 6.909037 4.871724 8.183140 3.147900 43 H 7.603217 1.079780 9.804563 2.944166 8.505553 44 H 3.132249 8.544213 5.901794 8.590488 1.080246 45 H 9.154320 2.749590 11.339724 2.161278 9.635701 46 H 7.196527 4.020898 8.792426 2.144873 6.898360 47 H 10.862854 5.081891 13.177283 3.404603 10.968139 48 H 9.294920 5.885240 11.078791 3.404178 8.681337 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724552 4.787488 6.794053 6.022783 6.923397 34 H 6.984850 6.322498 8.189338 7.630364 8.475192 35 H 6.201059 4.735806 7.148500 5.915651 7.027958 36 H 7.666698 6.401576 8.731059 7.638409 8.720947 37 H 6.497542 5.640459 7.608556 6.886929 7.780731 38 H 6.924797 5.149662 7.760953 6.221455 7.457368 39 H 8.772272 6.956574 9.650646 8.027880 9.321804 40 H 11.142448 10.192725 12.370524 11.518840 12.544980 41 H 11.187975 9.439853 12.114732 10.513981 11.810243 42 H 9.236986 8.417057 10.346173 9.618864 10.521088 43 H 2.934378 4.300239 4.263923 5.301910 5.288479 44 H 9.791065 8.146036 10.496822 8.975589 10.125446 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236388 3.322791 0.000000 34 H 9.838756 2.599352 1.779409 0.000000 35 H 8.276783 3.058763 4.259737 4.719462 0.000000 36 H 10.007172 2.497067 4.737583 4.538235 1.776550 37 H 9.099194 2.478859 4.892904 4.857141 1.774753 38 H 8.622219 4.034567 2.556315 3.475369 3.465767 39 H 10.471519 4.284526 4.507675 4.623004 3.500555 40 H 13.903432 4.514609 6.141098 4.682125 6.489091 41 H 12.955051 5.776770 6.575480 6.169353 5.545292 42 H 11.799541 4.751288 3.639667 2.544308 6.733417 43 H 6.629438 5.160918 4.660298 5.261540 5.932039 44 H 11.106818 6.907174 4.771388 5.186529 7.116379 45 H 4.584848 6.835916 5.985262 7.040358 6.638597 46 H 4.601286 5.572673 4.241963 5.787963 3.924617 47 H 2.673355 8.952497 7.710936 9.048777 8.151725 48 H 2.675251 8.047998 6.473101 8.134731 6.157068 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968892 4.807085 0.000000 39 H 3.112154 4.660665 2.414704 0.000000 40 H 5.009880 6.209468 6.026418 4.947787 0.000000 41 H 4.499245 6.267770 4.753833 2.497872 4.296042 42 H 6.248787 7.041064 4.525590 5.267568 4.288017 43 H 6.833543 5.631235 6.633583 8.310236 9.343372 44 H 7.179940 8.307801 3.719945 4.594406 6.798974 45 H 7.953374 6.666526 7.480531 9.285828 11.195889 46 H 5.599762 5.074396 4.191328 5.927633 9.422290 47 H 9.703195 8.499248 8.807752 10.712402 13.282495 48 H 7.902957 7.329387 6.275510 7.992177 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055901 0.000000 43 H 10.455584 7.578067 0.000000 44 H 5.572012 4.163240 9.349204 0.000000 45 H 11.632932 9.331837 2.300115 10.314437 0.000000 46 H 8.414604 7.799117 4.763048 7.313934 4.292613 47 H 13.168790 11.199504 4.723377 11.467300 2.457635 48 H 10.448729 9.981444 6.318034 8.882859 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526032184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104289996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2059 124. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000103 -0.000001700 -0.000001091 2 9 0.000000100 -0.000001239 -0.000000436 3 9 0.000000003 0.000000911 -0.000000276 4 8 -0.000000040 0.000000881 0.000000277 5 7 0.000000032 -0.000000434 0.000001311 6 7 -0.000000034 -0.000000200 -0.000000709 7 7 -0.000000084 0.000000334 0.000002021 8 7 -0.000000098 -0.000000407 0.000002626 9 7 -0.000000018 0.000001180 0.000000344 10 6 0.000000063 0.000000084 -0.000000076 11 6 0.000000050 -0.000000276 -0.000000893 12 6 0.000000021 -0.000000680 0.000000706 13 6 0.000000043 0.000000355 -0.000000087 14 6 -0.000000028 0.000000596 -0.000001609 15 6 0.000000039 -0.000000624 -0.000000965 16 6 -0.000000043 -0.000000311 -0.000000224 17 6 -0.000000116 0.000001101 -0.000000070 18 6 0.000000058 -0.000000708 -0.000000717 19 6 0.000000009 -0.000000184 -0.000000382 20 6 -0.000000085 0.000001371 -0.000000003 21 6 -0.000000012 -0.000000988 0.000001982 22 6 0.000000089 -0.000001606 -0.000000893 23 6 -0.000000088 0.000000687 -0.000000247 24 6 0.000000013 -0.000000331 -0.000000451 25 6 0.000000211 0.000000154 0.000002535 26 6 0.000000106 -0.000000822 -0.000000580 27 6 -0.000000006 0.000000538 -0.000000167 28 6 0.000000045 -0.000000356 -0.000000509 29 6 0.000000079 0.000000866 0.000000162 30 6 0.000000072 0.000000461 -0.000000106 31 6 -0.000000322 0.000000667 0.000000362 32 1 0.000000031 -0.000000721 -0.000001196 33 1 0.000000034 -0.000000739 0.000000806 34 1 0.000000070 -0.000001355 0.000000419 35 1 -0.000000062 0.000001085 -0.000001368 36 1 -0.000000054 0.000000879 -0.000001676 37 1 -0.000000027 0.000000365 -0.000002266 38 1 -0.000000082 0.000000889 0.000000852 39 1 -0.000000075 0.000001687 0.000000191 40 1 0.000000043 -0.000000695 -0.000000514 41 1 -0.000000113 0.000002053 0.000000088 42 1 0.000000070 -0.000001519 0.000001627 43 1 0.000000144 -0.000002165 -0.000000933 44 1 -0.000000059 0.000000794 0.000003128 45 1 0.000000083 -0.000001460 -0.000000914 46 1 -0.000000059 0.000000854 -0.000000005 47 1 0.000000015 -0.000000796 -0.000000494 48 1 -0.000000119 0.000001524 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000059 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= -6.50D-11 DEPred=-5.14D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.12064318D-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= 3.14411416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87519 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 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-3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.563774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751553 -1.717591 2.594880 2 9 0 -3.548898 -0.960078 1.777141 3 9 0 -6.994209 -0.946756 -1.385158 4 8 0 -0.814720 0.224320 -1.276483 5 7 0 -2.100894 2.015145 0.698662 6 7 0 1.550640 -1.061476 0.252439 7 7 0 -1.835274 2.723435 -0.423096 8 7 0 -3.641104 3.568935 0.632026 9 7 0 8.615184 1.016043 -1.665469 10 6 0 -1.510278 -0.227874 -0.142793 11 6 0 -0.881169 -1.590440 0.278656 12 6 0 -1.349939 0.812067 0.993782 13 6 0 -2.997590 -0.431983 -0.467429 14 6 0 -0.814180 -2.562932 -0.903268 15 6 0 0.483996 -1.421575 0.894154 16 6 0 -3.942762 -0.784159 0.493857 17 6 0 -3.470340 -0.264272 -1.768846 18 6 0 2.651110 -0.991328 1.079929 19 6 0 -5.287150 -0.962665 0.219533 20 6 0 -4.810667 -0.433985 -2.097310 21 6 0 -3.184583 2.525702 1.303034 22 6 0 2.406360 -1.310039 2.386951 23 6 0 -5.698071 -0.780102 -1.091684 24 6 0 3.944750 -0.575513 0.504430 25 6 0 -2.785524 3.642725 -0.415860 26 6 0 5.143234 -0.716522 1.213980 27 6 0 3.977264 -0.024086 -0.781771 28 6 0 6.345931 -0.307013 0.661177 29 6 0 5.175244 0.386833 -1.344832 30 6 0 6.365626 0.248599 -0.623082 31 6 0 7.609848 0.672976 -1.200430 32 1 0 -1.538171 -2.008881 1.046713 33 1 0 -0.293311 1.071670 1.084171 34 1 0 -1.708902 0.423940 1.946055 35 1 0 -0.148202 -2.172070 -1.673100 36 1 0 -1.807159 -2.710118 -1.334727 37 1 0 -0.434983 -3.531419 -0.568712 38 1 0 -0.996026 1.174841 -1.371496 39 1 0 -2.754111 -0.000341 -2.537209 40 1 0 -5.985254 -1.232247 1.001537 41 1 0 -5.166297 -0.301444 -3.111720 42 1 0 -3.592605 2.113079 2.214364 43 1 0 3.089869 -1.315480 3.222840 44 1 0 -2.856001 4.391369 -1.191422 45 1 0 5.145776 -1.161690 2.202976 46 1 0 3.049062 0.078125 -1.331592 47 1 0 7.270706 -0.420636 1.215314 48 1 0 5.193819 0.815729 -2.340337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442568 0.000000 3 F 8.742524 4.676589 0.000000 4 O 4.605615 4.266515 6.290415 0.000000 5 N 5.066105 3.480199 6.087667 2.960151 0.000000 6 N 2.560480 5.323560 8.701112 3.096095 4.795666 7 N 5.960082 4.620153 6.403942 2.831144 1.352985 8 N 7.148118 4.672445 5.975267 4.776746 2.188824 9 N 9.352005 12.795370 15.734812 9.471073 11.019149 10 C 3.850972 2.894520 5.668666 1.404825 2.467389 11 C 2.836696 3.124035 6.368035 2.390863 3.829410 12 C 3.657725 2.930797 6.372645 2.405413 1.448595 13 C 5.008653 2.370848 4.132818 2.418723 2.855217 14 C 3.924687 4.151195 6.406013 2.812128 5.018028 15 C 1.746907 4.154141 7.832259 3.017830 4.304755 16 C 5.227063 1.353844 3.587265 3.733066 3.357160 17 C 6.243286 3.614463 3.609800 2.744715 3.627633 18 C 2.535912 6.239165 9.955442 4.363767 5.636115 19 C 6.532850 2.334024 2.342933 4.863088 4.387385 20 C 7.389356 4.108552 2.353285 4.132156 4.599844 21 C 5.930226 3.536689 5.813570 4.191243 1.341759 22 C 1.716892 5.996620 10.135655 5.113743 5.850001 23 C 7.487810 3.589080 1.339356 4.989001 4.894734 24 C 3.983821 7.610680 11.107169 5.144312 6.580202 25 C 7.092846 5.155365 6.302055 4.038593 2.088036 26 C 4.711251 8.713762 12.414752 6.525704 7.759185 27 C 4.967388 8.004201 11.026723 4.823853 6.579829 28 C 6.084899 9.978953 13.511332 7.437188 8.760289 29 C 6.286411 9.363308 12.242373 5.992558 7.731070 30 C 6.763061 10.272281 13.434836 7.210055 8.749266 31 C 8.194840 11.664066 14.694767 8.436850 9.985313 32 H 2.779300 2.382548 6.067163 3.302697 4.078061 33 H 3.339755 3.899622 7.421163 2.561749 2.075119 34 H 3.325804 2.308598 6.396113 3.350248 2.059510 35 H 4.385404 4.993779 6.960756 2.518776 5.193364 36 H 4.793113 3.972408 5.478821 3.098266 5.152578 37 H 3.834861 4.670256 7.097219 3.840666 5.928395 38 H 5.210790 4.581370 6.362356 0.972311 2.492468 39 H 6.448020 4.490701 4.494591 2.324035 3.867781 40 H 6.939660 2.571277 2.606878 5.834843 5.072035 41 H 8.342165 5.191410 2.595902 4.751920 5.411311 42 H 5.804355 3.104410 5.821517 4.844591 2.128883 43 H 2.454333 6.803646 11.093162 6.153106 6.663975 44 H 8.041761 6.158770 6.757061 4.640944 3.128744 45 H 4.446550 8.707430 12.660969 7.039544 8.054159 46 H 4.890841 7.367168 10.095571 3.866940 5.864812 47 H 6.788567 10.847603 14.509551 8.485231 9.696744 48 H 7.106884 9.825590 12.351791 6.130586 7.992931 6 7 8 9 10 6 N 0.000000 7 N 5.123116 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609351 10.661648 12.728406 0.000000 10 C 3.196923 2.982352 4.422276 10.314593 0.000000 11 C 2.488812 4.473510 5.861848 10.037633 1.558840 12 C 3.531730 2.428255 3.602863 10.315856 1.548867 13 C 4.647673 3.362976 4.198840 11.763868 1.535951 14 C 3.030249 5.405449 6.924480 10.114490 2.552522 15 C 1.295839 4.929023 6.479996 8.866220 2.545055 16 C 5.505693 4.193510 4.365721 12.868777 2.575220 17 C 5.470957 3.662086 4.526237 12.153591 2.547002 18 C 1.378657 6.015496 7.783866 6.865633 4.403982 19 C 6.838584 5.090752 4.838907 14.168394 3.864708 20 C 6.810381 4.650296 4.984026 13.510830 3.841248 21 C 6.032739 2.199831 1.321740 12.260733 3.532124 22 C 2.313046 6.492822 7.965925 7.770601 4.786516 23 C 7.377645 5.257659 5.110422 14.436918 4.329314 24 C 2.455895 6.719528 8.645110 5.390219 5.504278 25 C 6.432608 1.322165 1.354817 11.765930 4.084404 26 C 3.735008 7.950655 9.791242 4.831918 6.807998 27 C 2.834479 6.439187 8.540969 4.834572 5.528376 28 C 4.871457 8.791552 10.712828 3.509026 7.897635 29 C 4.217419 7.446924 9.579234 3.511680 6.820481 30 C 5.066253 8.568522 10.617654 2.595390 7.904907 31 C 6.467855 9.696338 11.761309 1.159592 9.225336 32 H 3.327041 4.964214 5.975476 10.936028 2.141888 33 H 2.939770 2.716217 4.201010 9.323352 2.162236 34 H 3.962249 3.304016 3.918044 10.953558 2.197180 35 H 2.797710 5.326790 7.104443 9.325290 2.824356 36 H 4.063488 5.509569 6.830664 11.073341 2.769544 37 H 3.273776 6.411335 7.882640 10.187629 3.500153 38 H 3.758162 2.000486 4.091727 9.617015 1.934367 39 H 5.238227 3.568290 4.854950 11.447875 2.707789 40 H 7.574960 5.907566 5.355644 15.011346 4.726909 41 H 7.550660 5.241594 5.596578 13.919649 4.710246 42 H 6.354519 3.227528 2.150735 12.856387 3.920757 43 H 3.355149 7.339123 8.710673 7.736967 5.802734 44 H 7.157984 2.101002 2.148895 11.966855 4.924226 45 H 4.091410 8.409847 10.102275 5.634197 7.118827 46 H 2.460306 5.628479 7.797427 5.654456 4.721700 47 H 5.835834 9.771819 11.632906 3.488635 8.887479 48 H 4.849653 7.531488 9.719617 3.493038 7.131845 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525452 2.529338 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891782 3.867123 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860572 4.490292 17 C 3.557358 3.645095 1.394742 3.617768 4.905884 18 C 3.671235 4.389539 5.883451 4.290833 2.217207 19 C 4.450873 4.387569 2.448597 4.881495 5.828537 20 C 4.735352 4.804595 2.437983 4.682954 6.160978 21 C 4.826769 2.529447 3.452160 6.031648 5.404318 22 C 3.915531 4.533656 6.174232 4.771495 2.436466 23 C 5.073167 5.078427 2.793471 5.202535 6.524798 24 C 4.936653 5.495324 7.011505 5.345921 3.583926 25 C 5.612035 3.472840 4.080548 6.529467 6.168714 26 C 6.158896 6.674307 8.317519 6.586559 4.723123 27 C 5.213668 5.677221 6.993839 5.423877 4.118813 28 C 7.350134 7.783918 9.412266 7.668367 5.971499 29 C 6.574607 6.944635 8.260479 6.690986 5.503744 30 C 7.530685 7.903271 9.389208 7.715752 6.299607 31 C 8.911123 9.225601 10.689994 9.029046 7.717007 32 H 1.093918 2.827716 2.628524 2.152571 2.111247 33 H 2.842756 1.091800 3.461439 4.175111 2.618508 34 H 2.742826 1.089183 2.866745 4.223811 3.053069 35 H 2.164460 4.178697 3.549726 1.090386 2.748401 36 H 2.171207 4.246974 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222262 2.418967 2.721301 3.771373 3.750334 39 H 3.737034 3.885821 2.128282 3.605547 4.927423 40 H 5.167451 5.066105 3.424095 5.669128 6.472911 41 H 5.614133 5.714862 3.422368 5.378895 7.016233 42 H 4.981456 2.865659 3.744782 6.269318 5.554764 43 H 4.951057 5.404355 7.173271 5.815712 3.496371 44 H 6.468627 4.455866 4.879440 7.253576 7.021077 45 H 6.341206 6.895809 8.601043 6.865371 4.848994 46 H 4.563301 5.029637 6.129354 4.699285 3.712493 47 H 8.288476 8.711151 10.405270 8.628048 6.867638 48 H 7.039477 7.344191 8.494924 7.041063 6.135950 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623107 6.790897 0.000000 19 C 1.383654 2.782481 7.984803 0.000000 20 C 2.755001 1.390384 8.129182 2.423695 0.000000 21 C 3.490671 4.159574 6.817227 4.214673 4.792310 22 C 6.646180 7.273231 1.367401 8.000530 8.541753 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890279 7.761973 1.475671 9.244406 9.134901 25 C 4.665200 4.190963 7.298549 5.279344 4.852632 26 C 9.114740 9.126634 2.510811 10.480574 10.494028 27 C 8.058024 7.516569 2.481969 9.365517 8.895302 28 C 10.301110 10.112666 3.780918 11.659910 11.493261 29 C 9.374969 8.680429 3.761655 10.664430 10.047805 30 C 10.420029 9.915747 4.270280 11.745823 11.293750 31 C 11.766761 11.134276 5.706052 13.077622 12.501958 32 H 2.754569 3.834620 4.311217 3.979151 4.803583 33 H 4.136552 4.474143 3.595218 5.461185 5.726720 34 H 2.925494 4.168548 4.665069 4.208018 5.167764 35 H 4.584833 3.832161 4.099935 5.608343 4.993944 36 H 3.407908 2.989447 5.353594 4.192810 3.844915 37 H 4.580503 4.618221 4.323662 5.546472 5.574703 38 H 4.000060 2.889838 4.899323 5.051144 4.203167 39 H 3.348824 1.083062 6.578918 3.865485 2.147319 40 H 2.151812 3.864815 8.640080 1.082384 3.408773 41 H 3.838000 2.163553 8.897062 3.398391 1.083083 42 H 3.387734 4.640335 7.064578 4.038692 5.153808 43 H 7.562245 8.310133 2.211255 8.906110 9.565537 44 H 5.550433 4.731366 8.028744 6.047062 5.284448 45 H 9.255546 9.529858 2.741098 10.621657 10.869810 46 H 7.277458 6.543014 2.667870 8.542931 7.913527 47 H 11.242531 11.148979 4.656682 12.608930 12.527299 48 H 9.698938 8.749894 4.629152 10.934639 10.085166 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 4.793813 8.835357 0.000000 24 C 7.815542 2.539696 9.776167 0.000000 25 C 2.088441 7.703329 5.338639 7.996066 0.000000 26 C 8.937141 3.036215 11.083954 1.399896 9.193728 27 C 7.882886 3.763272 9.709774 1.399801 7.701604 28 C 9.963280 4.416398 12.180078 2.421224 10.007193 29 C 9.026221 4.946948 10.938684 2.420743 8.650876 30 C 10.005079 5.212047 12.116542 2.794831 9.762509 31 C 11.234753 6.624043 13.387456 4.230629 10.839683 32 H 4.831026 4.224210 4.836053 5.693070 5.969561 33 H 3.243696 3.828577 6.113496 4.583719 3.882208 34 H 2.647360 4.487367 5.156651 5.919542 4.135013 35 H 6.336091 4.873695 5.751231 4.903355 6.507531 36 H 6.022366 5.793518 4.350083 6.404959 6.493083 37 H 6.910315 4.663015 5.961823 5.391760 7.550943 38 H 3.710488 5.645952 5.099934 5.567235 3.194683 39 H 4.616672 7.252112 3.371122 7.379508 4.215808 40 H 4.696471 8.505564 2.160668 9.964106 6.001053 41 H 5.604462 9.412640 2.142998 9.806266 5.337809 42 H 1.080399 6.909059 4.871698 8.183161 3.147900 43 H 7.603229 1.079780 9.804572 2.944167 8.505538 44 H 3.132250 8.544194 5.901815 8.590463 1.080246 45 H 9.154323 2.749591 11.339727 2.161278 9.635675 46 H 7.196542 4.020898 8.792408 2.144873 6.898357 47 H 10.862857 5.081892 13.177277 3.404603 10.968108 48 H 9.294933 5.885241 11.078766 3.404178 8.681327 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807301 6.140260 8.074903 7.518569 8.387755 33 H 5.724553 4.787508 6.794058 6.022802 6.923409 34 H 6.984867 6.322519 8.189355 7.630386 8.475212 35 H 6.201060 4.735797 7.148499 5.915642 7.027953 36 H 7.666700 6.401568 8.731060 7.638400 8.720943 37 H 6.497549 5.640452 7.608562 6.886923 7.780731 38 H 6.924771 5.149642 7.760926 6.221434 7.457343 39 H 8.772252 6.956547 9.650621 8.027848 9.321774 40 H 11.142458 10.192724 12.370530 11.518836 12.544980 41 H 11.187958 9.439825 12.114709 10.513948 11.810212 42 H 9.237007 8.417079 10.346193 9.618886 10.521109 43 H 2.934379 4.300241 4.263925 5.301913 5.288481 44 H 9.791030 8.146015 10.496783 8.975563 10.125411 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084125 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236400 3.322781 0.000000 34 H 9.838775 2.599343 1.779409 0.000000 35 H 8.276778 3.058763 4.259747 4.719464 0.000000 36 H 10.007167 2.497067 4.737586 4.538227 1.776550 37 H 9.099193 2.478860 4.892905 4.857138 1.774753 38 H 8.622192 4.034568 2.556316 3.475369 3.465772 39 H 10.471485 4.284534 4.507675 4.623000 3.500550 40 H 13.903430 4.514615 6.141097 4.682121 6.489078 41 H 12.955015 5.776781 6.575480 6.169348 5.545282 42 H 11.799562 4.751279 3.639671 2.544310 6.733408 43 H 6.629441 5.160920 4.660290 5.261556 5.932039 44 H 11.106778 6.907179 4.771383 5.186529 7.116383 45 H 4.584848 6.835922 5.985256 7.040372 6.638602 46 H 4.601285 5.572668 4.241992 5.787986 3.924602 47 H 2.673355 8.952500 7.710936 9.048793 8.151727 48 H 2.675251 8.047994 6.473126 8.134754 6.157055 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968903 4.807089 0.000000 39 H 3.112164 4.660670 2.414706 0.000000 40 H 5.009862 6.209459 6.026422 4.947787 0.000000 41 H 4.499247 6.267771 4.753836 2.497872 4.296042 42 H 6.248767 7.041054 4.525583 5.267547 4.287998 43 H 6.833544 5.631238 6.633563 8.310226 9.343392 44 H 7.179952 8.307807 3.719944 4.594414 6.798997 45 H 7.953381 6.666539 7.480505 9.285812 11.195904 46 H 5.599749 5.074383 4.191314 5.927604 9.422284 47 H 9.703199 8.499256 8.807723 10.712378 13.282503 48 H 7.902944 7.329376 6.275491 7.992141 11.846265 41 42 43 44 45 41 H 0.000000 42 H 6.055873 0.000000 43 H 10.455582 7.578093 0.000000 44 H 5.572029 4.163240 9.349182 0.000000 45 H 11.632922 9.331856 2.300114 10.314399 0.000000 46 H 8.414574 7.799139 4.763050 7.313924 4.292613 47 H 13.168769 11.199524 4.723378 11.467256 2.457634 48 H 10.448689 9.981466 6.318037 8.882837 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832946 0.0629148 0.0598413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528238204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106495918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000142 -0.000001916 -0.000001237 2 9 0.000000023 -0.000001149 -0.000000519 3 9 -0.000000134 0.000000855 -0.000000282 4 8 0.000000067 0.000000858 0.000000282 5 7 0.000000104 -0.000000627 0.000001565 6 7 0.000000133 -0.000000089 -0.000000684 7 7 -0.000000014 0.000000108 0.000001960 8 7 0.000000159 -0.000000444 0.000002491 9 7 -0.000000112 0.000000999 0.000000433 10 6 -0.000000166 0.000000024 0.000000068 11 6 -0.000000046 -0.000000095 -0.000001124 12 6 0.000000020 -0.000000637 0.000000659 13 6 -0.000000138 0.000000290 -0.000000184 14 6 -0.000000042 0.000000540 -0.000001614 15 6 0.000000047 -0.000000619 -0.000000684 16 6 0.000000057 -0.000000426 -0.000000308 17 6 0.000000095 0.000001169 0.000000256 18 6 -0.000000030 -0.000000896 -0.000000768 19 6 0.000000166 -0.000000146 -0.000000275 20 6 -0.000000164 0.000001350 -0.000000068 21 6 0.000000251 -0.000000757 0.000001822 22 6 0.000000114 -0.000001418 -0.000000847 23 6 0.000000008 0.000000728 -0.000000257 24 6 0.000000078 -0.000000342 -0.000000458 25 6 -0.000000401 0.000000382 0.000002725 26 6 0.000000035 -0.000000782 -0.000000646 27 6 -0.000000115 0.000000522 -0.000000084 28 6 -0.000000049 -0.000000514 -0.000000253 29 6 -0.000000173 0.000000897 0.000000084 30 6 -0.000000049 0.000000371 0.000000008 31 6 0.000000204 0.000001005 0.000000078 32 1 0.000000080 -0.000000721 -0.000001245 33 1 0.000000013 -0.000000710 0.000000767 34 1 0.000000105 -0.000001280 0.000000396 35 1 -0.000000049 0.000001123 -0.000001374 36 1 -0.000000041 0.000000872 -0.000001663 37 1 -0.000000005 0.000000354 -0.000002275 38 1 -0.000000093 0.000000881 0.000000899 39 1 -0.000000162 0.000001640 0.000000143 40 1 0.000000021 -0.000000700 -0.000000526 41 1 -0.000000132 0.000002035 0.000000041 42 1 0.000000094 -0.000001468 0.000001648 43 1 0.000000123 -0.000002143 -0.000000956 44 1 -0.000000069 0.000000726 0.000003090 45 1 0.000000086 -0.000001493 -0.000000919 46 1 -0.000000045 0.000000888 -0.000000006 47 1 0.000000090 -0.000000826 -0.000000513 48 1 -0.000000085 0.000001580 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000864 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 0.000000087 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= 1.64D-11 DEPred=-9.56D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.35865555D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93291 0.00000 0.00000 0.00002 0.00002 -2.93289 D90 0.21052 0.00000 0.00000 0.00002 0.00002 0.21054 D91 0.22427 0.00000 0.00000 0.00002 0.00002 0.22429 D92 -2.91549 0.00000 0.00000 0.00002 0.00002 -2.91547 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 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-0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000031 0.000004 NO Predicted change in Energy=-3.506020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717598 2.594864 2 9 0 -3.548883 -0.960041 1.777150 3 9 0 -6.994218 -0.946776 -1.385122 4 8 0 -0.814731 0.224324 -1.276509 5 7 0 -2.100896 2.015151 0.698647 6 7 0 1.550643 -1.061465 0.252431 7 7 0 -1.835324 2.723424 -0.423133 8 7 0 -3.641111 3.568938 0.632052 9 7 0 8.615209 1.016020 -1.665433 10 6 0 -1.510278 -0.227867 -0.142811 11 6 0 -0.881166 -1.590432 0.278636 12 6 0 -1.349927 0.812080 0.993758 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814174 -2.562922 -0.903289 15 6 0 0.483997 -1.421568 0.894140 16 6 0 -3.942757 -0.784143 0.493867 17 6 0 -3.470353 -0.264291 -1.768848 18 6 0 2.651110 -0.991325 1.079926 19 6 0 -5.287147 -0.962655 0.219556 20 6 0 -4.810682 -0.434012 -2.097300 21 6 0 -3.184559 2.525718 1.303057 22 6 0 2.406355 -1.310039 2.386946 23 6 0 -5.698078 -0.780115 -1.091662 24 6 0 3.944754 -0.575512 0.504435 25 6 0 -2.785576 3.642712 -0.415873 26 6 0 5.143237 -0.716550 1.213982 27 6 0 3.977274 -0.024059 -0.781755 28 6 0 6.345938 -0.307045 0.661187 29 6 0 5.175260 0.386857 -1.344807 30 6 0 6.365640 0.248593 -0.623060 31 6 0 7.609869 0.672964 -1.200401 32 1 0 -1.538170 -2.008875 1.046691 33 1 0 -0.293298 1.071689 1.084124 34 1 0 -1.708868 0.423956 1.946040 35 1 0 -0.148191 -2.172058 -1.673117 36 1 0 -1.807150 -2.710106 -1.334753 37 1 0 -0.434978 -3.531409 -0.568733 38 1 0 -0.996056 1.174840 -1.371533 39 1 0 -2.754131 -0.000372 -2.537221 40 1 0 -5.985245 -1.232226 1.001569 41 1 0 -5.166320 -0.301489 -3.111710 42 1 0 -3.592542 2.113109 2.214411 43 1 0 3.089860 -1.315483 3.222837 44 1 0 -2.856087 4.391341 -1.191445 45 1 0 5.145772 -1.161741 2.202968 46 1 0 3.049073 0.078174 -1.331574 47 1 0 7.270712 -0.420693 1.215321 48 1 0 5.193840 0.815772 -2.340305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605629 4.266513 6.290417 0.000000 5 N 5.066112 3.480173 6.087669 2.960156 0.000000 6 N 2.560480 5.323553 8.701115 3.096111 4.795666 7 N 5.960108 4.620112 6.403904 2.831142 1.352985 8 N 7.148115 4.672409 5.975282 4.776764 2.188824 9 N 9.352004 12.795364 15.734846 9.471104 11.019168 10 C 3.850976 2.894518 5.668666 1.404825 2.467390 11 C 2.836695 3.124043 6.368029 2.390863 3.829410 12 C 3.657732 2.930788 6.372651 2.405411 1.448595 13 C 5.008646 2.370848 4.132818 2.418724 2.855216 14 C 3.924683 4.151218 6.406016 2.812122 5.018028 15 C 1.746906 4.154134 7.832252 3.017842 4.304756 16 C 5.227048 1.353843 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744717 3.627645 18 C 2.535911 6.239151 9.955441 4.363787 5.636118 19 C 6.532830 2.334024 2.342933 4.863089 4.387374 20 C 7.389344 4.108552 2.353286 4.132159 4.599855 21 C 5.930213 3.536666 5.813607 4.191260 1.341758 22 C 1.716892 5.996599 10.135642 5.113762 5.850004 23 C 7.487791 3.589080 1.339357 4.989002 4.894735 24 C 3.983820 7.610668 11.107178 5.144337 6.580208 25 C 7.092863 5.155319 6.302025 4.038602 2.088036 26 C 4.711249 8.713747 12.414756 6.525731 7.759202 27 C 4.967388 8.004192 11.026745 4.823877 6.579827 28 C 6.084897 9.978940 13.511344 7.437217 8.760308 29 C 6.286411 9.363301 12.242402 5.992584 7.731073 30 C 6.763059 10.272271 13.434860 7.210084 8.749278 31 C 8.194839 11.664058 14.694796 8.436880 9.985329 32 H 2.779297 2.382559 6.067144 3.302695 4.078061 33 H 3.339785 3.899621 7.421167 2.561739 2.075120 34 H 3.325789 2.308598 6.396130 3.350247 2.059509 35 H 4.385400 4.993799 6.960772 2.518773 5.193365 36 H 4.793109 3.972442 5.478827 3.098252 5.152578 37 H 3.834854 4.670278 7.097214 3.840663 5.928395 38 H 5.210818 4.581358 6.362341 0.972311 2.492476 39 H 6.448019 4.490700 4.494591 2.324039 3.867802 40 H 6.939636 2.571278 2.606877 5.834843 5.072020 41 H 8.342153 5.191410 2.595903 4.751923 5.411328 42 H 5.804324 3.104409 5.821593 4.844612 2.128884 43 H 2.454333 6.803621 11.093146 6.153125 6.663979 44 H 8.041785 6.158718 6.757007 4.640949 3.128744 45 H 4.446545 8.707412 12.660963 7.039569 8.054180 46 H 4.890842 7.367162 10.095598 3.866959 5.864798 47 H 6.788564 10.847589 14.509559 8.485261 9.696769 48 H 7.106885 9.825586 12.351830 6.130611 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609352 10.661716 12.728441 0.000000 10 C 3.196927 2.982340 4.422283 10.314608 0.000000 11 C 2.488813 4.473505 5.861850 10.037637 1.558840 12 C 3.531719 2.428256 3.602863 10.315853 1.548868 13 C 4.647678 3.362945 4.198847 11.763889 1.535951 14 C 3.030251 5.405437 6.924489 10.114492 2.552522 15 C 1.295840 4.929038 6.479996 8.866221 2.545058 16 C 5.505692 4.193470 4.365707 12.868787 2.575219 17 C 5.470965 3.662064 4.526270 12.153630 2.547002 18 C 1.378657 6.015533 7.783870 6.865633 4.403987 19 C 6.838583 5.090708 4.838897 14.168410 3.864707 20 C 6.810389 4.650268 4.984061 13.510873 3.841249 21 C 6.032730 2.199831 1.321740 12.260736 3.532135 22 C 2.313047 6.492858 7.965922 7.770599 4.786520 23 C 7.377649 5.257621 5.110436 14.436949 4.329314 24 C 2.455896 6.719574 8.645120 5.390218 5.504286 25 C 6.432628 1.322165 1.354816 11.766003 4.084401 26 C 3.735006 7.950716 9.791262 4.831918 6.808007 27 C 2.834482 6.439221 8.540976 4.834573 5.528383 28 C 4.871456 8.791618 10.712854 3.509025 7.897646 29 C 4.217422 7.446967 9.579248 3.511681 6.820491 30 C 5.066254 8.568581 10.617677 2.595390 7.904919 31 C 6.467857 9.696401 11.761339 1.159592 9.225349 32 H 3.327041 4.964205 5.975473 10.936029 2.141887 33 H 2.939759 2.716228 4.201008 9.323340 2.162234 34 H 3.962222 3.304017 3.918040 10.953532 2.197182 35 H 2.797712 5.326784 7.104458 9.325293 2.824358 36 H 4.063489 5.509545 6.830675 11.073344 2.769543 37 H 3.273779 6.411326 7.882645 10.187628 3.500153 38 H 3.758190 2.000486 4.091744 9.617070 1.934365 39 H 5.238240 3.568283 4.854997 11.447924 2.707790 40 H 7.574957 5.907519 5.355621 15.011355 4.726909 41 H 7.550669 5.241572 5.596626 13.919702 4.710247 42 H 6.354498 3.227528 2.150735 12.856360 3.920776 43 H 3.355149 7.339163 8.710667 7.736962 5.802738 44 H 7.158013 2.101002 2.148895 11.966959 4.924218 45 H 4.091406 8.409912 10.102298 5.634197 7.118834 46 H 2.460313 5.628495 7.797424 5.654457 4.721706 47 H 5.835832 9.771893 11.632938 3.488633 8.887491 48 H 4.849657 7.531522 9.719628 3.493039 7.131855 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393360 3.860587 4.490287 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389531 5.883454 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881508 5.828530 20 C 4.735343 4.804603 2.437984 4.682948 6.160974 21 C 4.826774 2.529446 3.452182 6.031662 5.404311 22 C 3.915531 4.533653 6.174230 4.771495 2.436466 23 C 5.073162 5.078433 2.793471 5.202538 6.524792 24 C 4.936654 5.495316 7.011513 5.345922 3.583926 25 C 5.612033 3.472841 4.080529 6.529463 6.168725 26 C 6.158893 6.674307 8.317526 6.586551 4.723120 27 C 5.213674 5.677204 6.993853 5.423889 4.118816 28 C 7.350133 7.783918 9.412277 7.668361 5.971498 29 C 6.574613 6.944621 8.260496 6.690997 5.503747 30 C 7.530688 7.903264 9.389224 7.715754 6.299608 31 C 8.911127 9.225596 10.690013 9.029048 7.717008 32 H 1.093918 2.827724 2.628514 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175107 2.618514 34 H 2.742824 1.089183 2.866755 4.223813 3.053049 35 H 2.164459 4.178693 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771365 3.750355 39 H 3.737023 3.885831 2.128282 3.605528 4.927424 40 H 5.167452 5.066105 3.424095 5.669146 6.472903 41 H 5.614122 5.714872 3.422368 5.378883 7.016230 42 H 4.981465 2.865658 3.744826 6.269342 5.554748 43 H 4.951057 5.404353 7.173267 5.815712 3.496371 44 H 6.468621 4.455866 4.879410 7.253566 7.021093 45 H 6.341200 6.895815 8.601046 6.865355 4.848989 46 H 4.563311 5.029611 6.129370 4.699308 3.712499 47 H 8.288473 8.711156 10.405281 8.628038 6.867635 48 H 7.039486 7.344172 8.494946 7.041080 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383653 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490678 4.159619 6.817214 4.214688 4.792359 22 C 6.646167 7.273232 1.367401 8.000514 8.541751 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761991 1.475671 9.244406 9.134918 25 C 4.665162 4.190959 7.298579 5.279302 4.852621 26 C 9.114736 9.126650 2.510810 10.480570 10.494042 27 C 8.058029 7.516596 2.481969 9.365526 8.895330 28 C 10.301110 10.112689 3.780917 11.659911 11.493283 29 C 9.374977 8.680462 3.761655 10.664444 10.047841 30 C 10.420034 9.915777 4.270280 11.745831 11.293782 31 C 11.766769 11.134312 5.706052 13.077635 12.501996 32 H 2.754564 3.834601 4.311216 3.979140 4.803562 33 H 4.136553 4.474145 3.595217 5.461187 5.726723 34 H 2.925503 4.168562 4.665039 4.208030 5.167780 35 H 4.584851 3.832166 4.099935 5.608362 4.993952 36 H 3.407932 2.989430 5.353594 4.192831 3.844904 37 H 4.580513 4.618207 4.323661 5.546479 5.574690 38 H 4.000047 2.889827 4.899361 5.051129 4.203155 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864814 8.640069 1.082384 3.408772 41 H 3.838000 2.163554 8.897072 3.398392 1.083083 42 H 3.387771 4.640401 7.064542 4.038745 5.153886 43 H 7.562229 8.310134 2.211255 8.906090 9.565533 44 H 5.550384 4.731346 8.028788 6.047003 5.284416 45 H 9.255537 9.529867 2.741096 10.621646 10.869815 46 H 7.277466 6.543043 2.667870 8.542944 7.913560 47 H 11.242530 11.149001 4.656681 12.608929 12.527319 48 H 9.698951 8.749933 4.629152 10.934659 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793849 8.835347 0.000000 24 C 7.815531 2.539695 9.776175 0.000000 25 C 2.088440 7.703355 5.338609 7.996107 0.000000 26 C 8.937137 3.036214 11.083958 1.399895 9.193784 27 C 7.882871 3.763270 9.709794 1.399801 7.701638 28 C 9.963278 4.416396 12.180090 2.421224 10.007256 29 C 9.026210 4.946946 10.938710 2.420743 8.650920 30 C 10.005075 5.212045 12.116563 2.794831 9.762567 31 C 11.234753 6.624040 13.387483 4.230629 10.839749 32 H 4.831030 4.224208 4.836035 5.693069 5.969551 33 H 3.243689 3.828590 6.113498 4.583710 3.882215 34 H 2.647356 4.487337 5.156666 5.919511 4.135011 35 H 6.336106 4.873694 5.751247 4.903356 6.507535 36 H 6.022387 5.793518 4.350089 6.404960 6.493069 37 H 6.910324 4.663014 5.961819 5.391760 7.550940 38 H 3.710505 5.645988 5.099919 5.567279 3.194692 39 H 4.616724 7.252121 3.371122 7.379534 4.215824 40 H 4.696475 8.505543 2.160668 9.964101 6.001003 41 H 5.604520 9.412640 2.142998 9.806287 5.337809 42 H 1.080399 6.909014 4.871770 8.183125 3.147900 43 H 7.603204 1.079780 9.804559 2.944165 8.505566 44 H 3.132249 8.544233 5.901764 8.590523 1.080246 45 H 9.154322 2.749591 11.339722 2.161278 9.635734 46 H 7.196521 4.020897 8.792433 2.144873 6.898375 47 H 10.862860 5.081891 13.177286 3.404603 10.968180 48 H 9.294921 5.885239 11.078801 3.404178 8.681365 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518572 8.387755 33 H 5.724559 4.787479 6.794059 6.022776 6.923397 34 H 6.984841 6.322484 8.189329 7.630352 8.475182 35 H 6.201053 4.735810 7.148494 5.915654 7.027956 36 H 7.666693 6.401580 8.731055 7.638411 8.720946 37 H 6.497537 5.640467 7.608551 6.886935 7.780731 38 H 6.924822 5.149681 7.760980 6.221477 7.457393 39 H 8.772277 6.956583 9.650654 8.027891 9.321814 40 H 11.142448 10.192728 12.370525 11.518844 12.544983 41 H 11.187977 9.439861 12.114737 10.513992 11.810253 42 H 9.236972 8.417043 10.346160 9.618853 10.521077 43 H 2.934378 4.300237 4.263923 5.301908 5.288477 44 H 9.791109 8.146069 10.496873 8.975631 10.125496 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236388 3.322797 0.000000 34 H 9.838748 2.599352 1.779409 0.000000 35 H 8.276781 3.058762 4.259734 4.719460 0.000000 36 H 10.007170 2.497068 4.737582 4.538238 1.776550 37 H 9.099193 2.478858 4.892906 4.857138 1.774753 38 H 8.622245 4.034567 2.556317 3.475373 3.465769 39 H 10.471531 4.284515 4.507677 4.623014 3.500545 40 H 13.903436 4.514609 6.141099 4.682132 6.489101 41 H 12.955063 5.776758 6.575483 6.169366 5.545285 42 H 11.799532 4.751291 3.639659 2.544305 6.733431 43 H 6.629436 5.160918 4.660306 5.261526 5.932038 44 H 11.106874 6.907165 4.771393 5.186528 7.116384 45 H 4.584848 6.835912 5.985274 7.040351 6.638586 46 H 4.601286 5.572676 4.241947 5.787947 3.924627 47 H 2.673354 8.952495 7.710945 9.048771 8.151717 48 H 2.675252 8.048001 6.473089 8.134719 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968882 4.807086 0.000000 39 H 3.112131 4.660648 2.414701 0.000000 40 H 5.009891 6.209473 6.026407 4.947787 0.000000 41 H 4.499226 6.267751 4.753826 2.497872 4.296041 42 H 6.248807 7.041071 4.525603 5.267613 4.288039 43 H 6.833543 5.631236 6.633601 8.310236 9.343367 44 H 7.179927 8.307799 3.719950 4.594416 6.798930 45 H 7.953366 6.666516 7.480556 9.285830 11.195886 46 H 5.599770 5.074410 4.191342 5.927642 9.422293 47 H 9.703189 8.499240 8.807781 10.712410 13.282495 48 H 7.902962 7.329396 6.275529 7.992190 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055958 0.000000 43 H 10.455581 7.578039 0.000000 44 H 5.572006 4.163240 9.349226 0.000000 45 H 11.632931 9.331822 2.300118 10.314481 0.000000 46 H 8.414613 7.799104 4.763045 7.313957 4.292612 47 H 13.168795 11.199492 4.723377 11.467356 2.457635 48 H 10.448744 9.981434 6.318031 8.882899 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523196256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101454125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3148 2906. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000072 -0.000001420 -0.000000837 2 9 0.000000165 -0.000001248 -0.000000328 3 9 -0.000000065 0.000000898 -0.000000305 4 8 -0.000000225 0.000000803 0.000000160 5 7 0.000000044 -0.000000455 0.000001589 6 7 -0.000000166 -0.000000277 -0.000000747 7 7 -0.000000123 0.000000280 0.000001916 8 7 0.000000040 -0.000000370 0.000002554 9 7 -0.000000122 0.000001161 0.000000430 10 6 0.000000107 0.000000224 -0.000000004 11 6 0.000000080 -0.000000356 -0.000000755 12 6 0.000000069 -0.000000784 0.000000592 13 6 0.000000034 0.000000262 0.000000087 14 6 -0.000000021 0.000000687 -0.000001575 15 6 0.000000116 -0.000000661 -0.000001320 16 6 0.000000085 -0.000000191 -0.000000457 17 6 -0.000000183 0.000001140 -0.000000133 18 6 0.000000096 -0.000000343 -0.000000529 19 6 -0.000000215 -0.000000214 -0.000000505 20 6 0.000000016 0.000001392 -0.000000046 21 6 -0.000000113 -0.000000970 0.000001817 22 6 0.000000113 -0.000002037 -0.000001020 23 6 0.000000011 0.000000630 -0.000000004 24 6 -0.000000070 -0.000000295 -0.000000508 25 6 0.000000029 0.000000244 0.000002600 26 6 0.000000009 -0.000000865 -0.000000602 27 6 0.000000004 0.000000466 -0.000000055 28 6 0.000000107 -0.000000424 -0.000000443 29 6 -0.000000090 0.000000900 0.000000045 30 6 -0.000000092 0.000000413 0.000000115 31 6 0.000000111 0.000000747 0.000000084 32 1 0.000000005 -0.000000734 -0.000001152 33 1 0.000000106 -0.000000788 0.000000826 34 1 0.000000081 -0.000001335 0.000000402 35 1 -0.000000057 0.000001069 -0.000001404 36 1 -0.000000043 0.000000862 -0.000001673 37 1 -0.000000004 0.000000350 -0.000002277 38 1 -0.000000035 0.000000883 0.000000874 39 1 -0.000000014 0.000001733 0.000000193 40 1 0.000000090 -0.000000697 -0.000000496 41 1 -0.000000122 0.000002053 0.000000083 42 1 0.000000096 -0.000001549 0.000001620 43 1 0.000000127 -0.000002202 -0.000000936 44 1 -0.000000044 0.000000783 0.000003157 45 1 0.000000109 -0.000001432 -0.000000912 46 1 -0.000000066 0.000000881 -0.000000020 47 1 0.000000035 -0.000000777 -0.000000493 48 1 -0.000000087 0.000001560 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000000867 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 0.000000058 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= -2.18D-11 DEPred=-3.51D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.18413788D-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= 3.14411415D-03 Quartic linear search produced a step of -0.28145. Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 -0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 -0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 -0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 -0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 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=-9.895749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717592 2.594868 2 9 0 -3.548885 -0.960049 1.777148 3 9 0 -6.994216 -0.946775 -1.385130 4 8 0 -0.814730 0.224324 -1.276504 5 7 0 -2.100898 2.015150 0.698651 6 7 0 1.550643 -1.061465 0.252433 7 7 0 -1.835315 2.723429 -0.423123 8 7 0 -3.641114 3.568935 0.632046 9 7 0 8.615207 1.016019 -1.665442 10 6 0 -1.510278 -0.227868 -0.142807 11 6 0 -0.881166 -1.590432 0.278641 12 6 0 -1.349930 0.812078 0.993763 13 6 0 -2.997592 -0.431980 -0.467432 14 6 0 -0.814174 -2.562923 -0.903285 15 6 0 0.483997 -1.421567 0.894143 16 6 0 -3.942758 -0.784147 0.493865 17 6 0 -3.470351 -0.264286 -1.768848 18 6 0 2.651110 -0.991323 1.079927 19 6 0 -5.287147 -0.962659 0.219551 20 6 0 -4.810679 -0.434006 -2.097302 21 6 0 -3.184568 2.525712 1.303051 22 6 0 2.406356 -1.310039 2.386947 23 6 0 -5.698076 -0.780114 -1.091667 24 6 0 3.944754 -0.575511 0.504434 25 6 0 -2.785567 3.642716 -0.415868 26 6 0 5.143236 -0.716543 1.213982 27 6 0 3.977273 -0.024065 -0.781759 28 6 0 6.345937 -0.307039 0.661185 29 6 0 5.175258 0.386850 -1.344813 30 6 0 6.365638 0.248592 -0.623065 31 6 0 7.609867 0.672961 -1.200408 32 1 0 -1.538170 -2.008875 1.046696 33 1 0 -0.293302 1.071687 1.084134 34 1 0 -1.708876 0.423953 1.946043 35 1 0 -0.148193 -2.172059 -1.673114 36 1 0 -1.807151 -2.710107 -1.334747 37 1 0 -0.434978 -3.531410 -0.568728 38 1 0 -0.996051 1.174841 -1.371525 39 1 0 -2.754127 -0.000363 -2.537218 40 1 0 -5.985246 -1.232233 1.001562 41 1 0 -5.166315 -0.301479 -3.111712 42 1 0 -3.592561 2.113098 2.214399 43 1 0 3.089863 -1.315484 3.222837 44 1 0 -2.856070 4.391351 -1.191436 45 1 0 5.145773 -1.161728 2.202971 46 1 0 3.049072 0.078163 -1.331578 47 1 0 7.270711 -0.420681 1.215320 48 1 0 5.193837 0.815759 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442552 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605626 4.266514 6.290415 0.000000 5 N 5.066108 3.480178 6.087668 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096108 4.795667 7 N 5.960101 4.620122 6.403913 2.831144 1.352985 8 N 7.148113 4.672415 5.975277 4.776760 2.188824 9 N 9.352005 12.795367 15.734841 9.471101 11.019169 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124041 6.368030 2.390864 3.829410 12 C 3.657729 2.930790 6.372649 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855215 14 C 3.924684 4.151213 6.406015 2.812123 5.018028 15 C 1.746906 4.154135 7.832253 3.017840 4.304756 16 C 5.227050 1.353844 3.587265 3.733066 3.357149 17 C 6.243280 3.614462 3.609800 2.744716 3.627641 18 C 2.535912 6.239154 9.955441 4.363784 5.636118 19 C 6.532833 2.334024 2.342933 4.863088 4.387376 20 C 7.389346 4.108552 2.353286 4.132157 4.599851 21 C 5.930214 3.536668 5.813596 4.191256 1.341758 22 C 1.716892 5.996603 10.135644 5.113759 5.850005 23 C 7.487794 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610670 11.107176 5.144333 6.580209 25 C 7.092857 5.155329 6.302033 4.038601 2.088036 26 C 4.711249 8.713750 12.414755 6.525727 7.759201 27 C 4.967388 8.004195 11.026742 4.823874 6.579831 28 C 6.084897 9.978943 13.511342 7.437213 8.760307 29 C 6.286412 9.363304 12.242397 5.992582 7.731077 30 C 6.763060 10.272274 13.434856 7.210080 8.749280 31 C 8.194840 11.664061 14.694792 8.436877 9.985331 32 H 2.779297 2.382556 6.067147 3.302696 4.078060 33 H 3.339777 3.899621 7.421166 2.561742 2.075120 34 H 3.325790 2.308597 6.396126 3.350248 2.059509 35 H 4.385402 4.993795 6.960768 2.518774 5.193365 36 H 4.793111 3.972434 5.478825 3.098254 5.152577 37 H 3.834857 4.670273 7.097215 3.840663 5.928395 38 H 5.210811 4.581361 6.362344 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324036 3.867796 40 H 6.939640 2.571278 2.606877 5.834842 5.072023 41 H 8.342155 5.191410 2.595903 4.751921 5.411323 42 H 5.804328 3.104404 5.821570 4.844607 2.128884 43 H 2.454333 6.803627 11.093149 6.153123 6.663981 44 H 8.041778 6.158731 6.757022 4.640950 3.128744 45 H 4.446546 8.707415 12.660964 7.039565 8.054177 46 H 4.890842 7.367165 10.095594 3.866958 5.864805 47 H 6.788565 10.847592 14.509558 8.485257 9.696766 48 H 7.106885 9.825588 12.351824 6.130609 7.992934 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609352 10.661708 12.728442 0.000000 10 C 3.196926 2.982344 4.422281 10.314607 0.000000 11 C 2.488813 4.473507 5.861849 10.037636 1.558840 12 C 3.531722 2.428256 3.602863 10.315858 1.548867 13 C 4.647677 3.362953 4.198844 11.763887 1.535951 14 C 3.030250 5.405441 6.924486 10.114491 2.552522 15 C 1.295839 4.929035 6.479996 8.866221 2.545058 16 C 5.505692 4.193479 4.365708 12.868787 2.575219 17 C 5.470964 3.662070 4.526261 12.153624 2.547002 18 C 1.378657 6.015526 7.783870 6.865633 4.403986 19 C 6.838583 5.090719 4.838897 14.168409 3.864707 20 C 6.810387 4.650275 4.984051 13.510865 3.841248 21 C 6.032733 2.199831 1.321740 12.260743 3.532132 22 C 2.313047 6.492852 7.965925 7.770600 4.786520 23 C 7.377648 5.257631 5.110431 14.436945 4.329314 24 C 2.455896 6.719566 8.645121 5.390219 5.504285 25 C 6.432625 1.322165 1.354816 11.765994 4.084402 26 C 3.735007 7.950705 9.791261 4.831918 6.808005 27 C 2.834482 6.439218 8.540979 4.834573 5.528383 28 C 4.871456 8.791607 10.712853 3.509026 7.897645 29 C 4.217421 7.446962 9.579251 3.511681 6.820491 30 C 5.066254 8.568573 10.617678 2.595390 7.904918 31 C 6.467857 9.696394 11.761340 1.159592 9.225349 32 H 3.327041 4.964208 5.975473 10.936029 2.141888 33 H 2.939761 2.716225 4.201009 9.323347 2.162235 34 H 3.962227 3.304016 3.918041 10.953541 2.197181 35 H 2.797712 5.326787 7.104454 9.325292 2.824358 36 H 4.063489 5.509552 6.830671 11.073343 2.769543 37 H 3.273778 6.411329 7.882643 10.187626 3.500153 38 H 3.758184 2.000489 4.091741 9.617062 1.934366 39 H 5.238237 3.568284 4.854984 11.447916 2.707789 40 H 7.574957 5.907530 5.355625 15.011355 4.726909 41 H 7.550667 5.241578 5.596613 13.919693 4.710246 42 H 6.354503 3.227528 2.150735 12.856374 3.920770 43 H 3.355149 7.339157 8.710672 7.736964 5.802738 44 H 7.158007 2.101002 2.148895 11.966944 4.924221 45 H 4.091407 8.409899 10.102294 5.634197 7.118833 46 H 2.460312 5.628495 7.797429 5.654457 4.721706 47 H 5.835832 9.771880 11.632935 3.488634 8.887489 48 H 4.849656 7.531521 9.719633 3.493039 7.131855 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860584 4.490288 17 C 3.557351 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389533 5.883453 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881505 5.828531 20 C 4.735345 4.804601 2.437983 4.682949 6.160975 21 C 4.826771 2.529446 3.452175 6.031657 5.404312 22 C 3.915530 4.533655 6.174231 4.771494 2.436466 23 C 5.073162 5.078431 2.793470 5.202537 6.524793 24 C 4.936654 5.495319 7.011512 5.345921 3.583926 25 C 5.612034 3.472841 4.080534 6.529465 6.168723 26 C 6.158894 6.674308 8.317525 6.586552 4.723121 27 C 5.213673 5.677210 6.993851 5.423886 4.118816 28 C 7.350133 7.783920 9.412276 7.668361 5.971498 29 C 6.574612 6.944627 8.260494 6.690994 5.503747 30 C 7.530688 7.903268 9.389222 7.715753 6.299608 31 C 8.911126 9.225600 10.690011 9.029047 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618513 34 H 2.742823 1.089183 2.866753 4.223812 3.053053 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418970 2.721292 3.771367 3.750351 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066105 3.424095 5.669141 6.472904 41 H 5.614124 5.714869 3.422368 5.378886 7.016231 42 H 4.981461 2.865658 3.744812 6.269334 5.554751 43 H 4.951057 5.404355 7.173268 5.815711 3.496371 44 H 6.468624 4.455866 4.879419 7.253571 7.021090 45 H 6.341201 6.895814 8.601045 6.865358 4.848990 46 H 4.563309 5.029619 6.129368 4.699303 3.712498 47 H 8.288473 8.711156 10.405280 8.628039 6.867636 48 H 7.039485 7.344180 8.494943 7.041075 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790904 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490673 4.159606 6.817218 4.214682 4.792345 22 C 6.646170 7.273232 1.367401 8.000517 8.541751 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761988 1.475671 9.244406 9.134915 25 C 4.665171 4.190960 7.298574 5.279312 4.852624 26 C 9.114737 9.126647 2.510810 10.480571 10.494039 27 C 8.058029 7.516592 2.481969 9.365526 8.895325 28 C 10.301110 10.112685 3.780917 11.659911 11.493279 29 C 9.374977 8.680457 3.761655 10.664442 10.047835 30 C 10.420034 9.915772 4.270280 11.745831 11.293776 31 C 11.766769 11.134306 5.706053 13.077634 12.501990 32 H 2.754565 3.834606 4.311216 3.979142 4.803566 33 H 4.136552 4.474144 3.595218 5.461187 5.726722 34 H 2.925501 4.168558 4.665045 4.208027 5.167776 35 H 4.584847 3.832166 4.099935 5.608358 4.993950 36 H 3.407926 2.989434 5.353593 4.192826 3.844906 37 H 4.580511 4.618211 4.323661 5.546477 5.574693 38 H 4.000050 2.889829 4.899354 5.051132 4.203157 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387757 4.640381 7.064551 4.038727 5.153863 43 H 7.562233 8.310135 2.211255 8.906094 9.565534 44 H 5.550397 4.731353 8.028779 6.047019 5.284426 45 H 9.255539 9.529865 2.741096 10.621648 10.869814 46 H 7.277466 6.543038 2.667870 8.542943 7.913554 47 H 11.242531 11.148997 4.656681 12.608930 12.527316 48 H 9.698950 8.749927 4.629152 10.934656 10.085203 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793837 8.835349 0.000000 24 C 7.815537 2.539695 9.776174 0.000000 25 C 2.088440 7.703351 5.338617 7.996100 0.000000 26 C 8.937141 3.036214 11.083957 1.399895 9.193774 27 C 7.882878 3.763270 9.709791 1.399801 7.701634 28 C 9.963283 4.416397 12.180088 2.421224 10.007246 29 C 9.026218 4.946947 10.938706 2.420743 8.650916 30 C 10.005081 5.212045 12.116560 2.794831 9.762560 31 C 11.234760 6.624041 13.387479 4.230629 10.839741 32 H 4.831027 4.224207 4.836039 5.693069 5.969554 33 H 3.243692 3.828589 6.113498 4.583714 3.882214 34 H 2.647357 4.487344 5.156663 5.919518 4.135012 35 H 6.336102 4.873694 5.751243 4.903356 6.507535 36 H 6.022380 5.793517 4.350087 6.404959 6.493073 37 H 6.910320 4.663012 5.961820 5.391759 7.550941 38 H 3.710502 5.645982 5.099923 5.567271 3.194692 39 H 4.616709 7.252119 3.371122 7.379529 4.215820 40 H 4.696471 8.505547 2.160668 9.964102 6.001015 41 H 5.604504 9.412640 2.142998 9.806283 5.337810 42 H 1.080399 6.909026 4.871748 8.183136 3.147900 43 H 7.603213 1.079780 9.804562 2.944166 8.505563 44 H 3.132249 8.544226 5.901779 8.590512 1.080246 45 H 9.154324 2.749590 11.339723 2.161278 9.635723 46 H 7.196530 4.020898 8.792429 2.144873 6.898375 47 H 10.862864 5.081891 13.177284 3.404603 10.968168 48 H 9.294930 5.885240 11.078795 3.404178 8.681364 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387755 33 H 5.724559 4.787488 6.794061 6.022785 6.923403 34 H 6.984847 6.322493 8.189336 7.630361 8.475190 35 H 6.201054 4.735807 7.148495 5.915651 7.027955 36 H 7.666694 6.401577 8.731055 7.638408 8.720945 37 H 6.497538 5.640462 7.608552 6.886931 7.780729 38 H 6.924812 5.149675 7.760970 6.221470 7.457385 39 H 8.772272 6.956576 9.650648 8.027883 9.321807 40 H 11.142450 10.192728 12.370526 11.518844 12.544983 41 H 11.187974 9.439855 12.114732 10.513984 11.810245 42 H 9.236983 8.417055 10.346172 9.618865 10.521089 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791094 8.146061 10.496857 8.975622 10.125483 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236394 3.322794 0.000000 34 H 9.838756 2.599349 1.779409 0.000000 35 H 8.276779 3.058763 4.259737 4.719460 0.000000 36 H 10.007169 2.497068 4.737583 4.538235 1.776550 37 H 9.099191 2.478858 4.892906 4.857137 1.774753 38 H 8.622237 4.034567 2.556317 3.475372 3.465769 39 H 10.471523 4.284520 4.507676 4.623010 3.500547 40 H 13.903436 4.514610 6.141099 4.682129 6.489095 41 H 12.955055 5.776763 6.575482 6.169361 5.545285 42 H 11.799546 4.751285 3.639663 2.544306 6.733423 43 H 6.629438 5.160917 4.660305 5.261534 5.932037 44 H 11.106860 6.907169 4.771390 5.186528 7.116386 45 H 4.584848 6.835914 5.985271 7.040355 6.638590 46 H 4.601286 5.572675 4.241960 5.787957 3.924621 47 H 2.673355 8.952496 7.710945 9.048776 8.151719 48 H 2.675252 8.048000 6.473101 8.134729 6.157069 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807086 0.000000 39 H 3.112139 4.660654 2.414700 0.000000 40 H 5.009883 6.209469 6.026410 4.947787 0.000000 41 H 4.499230 6.267756 4.753828 2.497872 4.296042 42 H 6.248794 7.041064 4.525598 5.267594 4.288024 43 H 6.833542 5.631234 6.633594 8.310234 9.343372 44 H 7.179935 8.307802 3.719951 4.594417 6.798947 45 H 7.953369 6.666520 7.480546 9.285827 11.195889 46 H 5.599765 5.074403 4.191338 5.927635 9.422292 47 H 9.703190 8.499242 8.807770 10.712404 13.282497 48 H 7.902957 7.329389 6.275524 7.992182 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455582 7.578055 0.000000 44 H 5.572014 4.163240 9.349219 0.000000 45 H 11.632929 9.331832 2.300116 10.314464 0.000000 46 H 8.414606 7.799116 4.763047 7.313955 4.292613 47 H 13.168791 11.199504 4.723377 11.467338 2.457635 48 H 10.448734 9.981447 6.318033 8.882893 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524006385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102264172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2733 1897. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000128 -0.000001874 -0.000001119 2 9 0.000000083 -0.000001199 -0.000000421 3 9 -0.000000071 0.000000876 -0.000000289 4 8 -0.000000040 0.000000904 0.000000259 5 7 -0.000000072 -0.000000368 0.000001323 6 7 -0.000000002 -0.000000220 -0.000000689 7 7 -0.000000020 0.000000189 0.000002063 8 7 -0.000000058 -0.000000300 0.000002812 9 7 -0.000000039 0.000001113 0.000000398 10 6 -0.000000050 0.000000117 -0.000000012 11 6 0.000000033 -0.000000228 -0.000000926 12 6 0.000000016 -0.000000627 0.000000637 13 6 -0.000000058 0.000000296 -0.000000089 14 6 -0.000000028 0.000000569 -0.000001615 15 6 0.000000026 -0.000000505 -0.000000943 16 6 0.000000091 -0.000000350 -0.000000341 17 6 -0.000000101 0.000001139 0.000000008 18 6 0.000000112 -0.000000756 -0.000000700 19 6 -0.000000014 -0.000000180 -0.000000321 20 6 -0.000000004 0.000001368 -0.000000035 21 6 0.000000193 -0.000000979 0.000001964 22 6 0.000000068 -0.000001531 -0.000000911 23 6 -0.000000051 0.000000725 -0.000000252 24 6 0.000000017 -0.000000356 -0.000000487 25 6 0.000000064 0.000000020 0.000002408 26 6 0.000000021 -0.000000803 -0.000000614 27 6 0.000000006 0.000000498 -0.000000103 28 6 0.000000049 -0.000000455 -0.000000398 29 6 -0.000000067 0.000000911 0.000000110 30 6 -0.000000069 0.000000421 -0.000000033 31 6 -0.000000079 0.000000807 0.000000199 32 1 0.000000037 -0.000000705 -0.000001213 33 1 0.000000026 -0.000000750 0.000000793 34 1 0.000000089 -0.000001332 0.000000426 35 1 -0.000000067 0.000001098 -0.000001368 36 1 -0.000000030 0.000000867 -0.000001665 37 1 -0.000000014 0.000000368 -0.000002272 38 1 -0.000000052 0.000000882 0.000000899 39 1 -0.000000135 0.000001637 0.000000199 40 1 0.000000035 -0.000000690 -0.000000500 41 1 -0.000000131 0.000002027 0.000000085 42 1 0.000000109 -0.000001460 0.000001610 43 1 0.000000138 -0.000002138 -0.000000922 44 1 -0.000000102 0.000000794 0.000003068 45 1 0.000000102 -0.000001477 -0.000000936 46 1 -0.000000054 0.000000903 0.000000007 47 1 0.000000058 -0.000000821 -0.000000519 48 1 -0.000000092 0.000001572 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000057 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= -2.27D-12 DEPred=-9.90D-12 R= 2.30D-01 Trust test= 2.30D-01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.84995813D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 -0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00589 D4 3.12239 -0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82995 -0.00000 0.00000 -0.00002 -0.00002 -2.82997 D6 -0.74460 -0.00000 0.00000 -0.00002 -0.00002 -0.74462 D7 1.37091 0.00000 0.00000 -0.00002 -0.00002 1.37090 D8 3.03571 -0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 -0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 0.00000 0.00002 0.00002 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-0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.972926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717606 2.594857 2 9 0 -3.548874 -0.960019 1.777155 3 9 0 -6.994224 -0.946776 -1.385102 4 8 0 -0.814735 0.224320 -1.276523 5 7 0 -2.100891 2.015152 0.698637 6 7 0 1.550643 -1.061464 0.252427 7 7 0 -1.835342 2.723414 -0.423154 8 7 0 -3.641106 3.568940 0.632061 9 7 0 8.615215 1.016028 -1.665413 10 6 0 -1.510277 -0.227867 -0.142820 11 6 0 -0.881166 -1.590432 0.278628 12 6 0 -1.349917 0.812083 0.993744 13 6 0 -2.997594 -0.431978 -0.467434 14 6 0 -0.814173 -2.562923 -0.903297 15 6 0 0.483996 -1.421570 0.894133 16 6 0 -3.942754 -0.784131 0.493873 17 6 0 -3.470359 -0.264301 -1.768849 18 6 0 2.651108 -0.991327 1.079924 19 6 0 -5.287146 -0.962643 0.219568 20 6 0 -4.810690 -0.434023 -2.097294 21 6 0 -3.184541 2.525725 1.303067 22 6 0 2.406351 -1.310047 2.386942 23 6 0 -5.698082 -0.780114 -1.091649 24 6 0 3.944754 -0.575512 0.504438 25 6 0 -2.785593 3.642703 -0.415882 26 6 0 5.143236 -0.716562 1.213983 27 6 0 3.977276 -0.024045 -0.781746 28 6 0 6.345938 -0.307055 0.661192 29 6 0 5.175262 0.386873 -1.344794 30 6 0 6.365642 0.248597 -0.623049 31 6 0 7.609872 0.672970 -1.200385 32 1 0 -1.538172 -2.008874 1.046682 33 1 0 -0.293287 1.071694 1.084099 34 1 0 -1.708849 0.423961 1.946031 35 1 0 -0.148189 -2.172060 -1.673124 36 1 0 -1.807149 -2.710105 -1.334763 37 1 0 -0.434981 -3.531411 -0.568740 38 1 0 -0.996068 1.174834 -1.371553 39 1 0 -2.754139 -0.000390 -2.537227 40 1 0 -5.985241 -1.232206 1.001588 41 1 0 -5.166331 -0.301509 -3.111703 42 1 0 -3.592505 2.113124 2.214433 43 1 0 3.089856 -1.315494 3.222835 44 1 0 -2.856120 4.391326 -1.191459 45 1 0 5.145770 -1.161764 2.202964 46 1 0 3.049075 0.078197 -1.331564 47 1 0 7.270712 -0.420712 1.215325 48 1 0 5.193844 0.815799 -2.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442541 0.000000 3 F 8.742493 4.676589 0.000000 4 O 4.605637 4.266512 6.290416 0.000000 5 N 5.066115 3.480157 6.087667 2.960159 0.000000 6 N 2.560480 5.323548 8.701116 3.096117 4.795662 7 N 5.960120 4.620090 6.403882 2.831140 1.352985 8 N 7.148112 4.672388 5.975286 4.776772 2.188824 9 N 9.352004 12.795354 15.734858 9.471113 11.019161 10 C 3.850978 2.894517 5.668665 1.404825 2.467389 11 C 2.836694 3.124047 6.368027 2.390864 3.829409 12 C 3.657735 2.930783 6.372653 2.405411 1.448595 13 C 5.008643 2.370847 4.132818 2.418724 2.855213 14 C 3.924680 4.151230 6.406020 2.812120 5.018028 15 C 1.746906 4.154130 7.832248 3.017848 4.304755 16 C 5.227040 1.353843 3.587265 3.733066 3.357137 17 C 6.243276 3.614462 3.609800 2.744718 3.627649 18 C 2.535911 6.239142 9.955440 4.363796 5.636116 19 C 6.532820 2.334025 2.342933 4.863088 4.387367 20 C 7.389337 4.108552 2.353286 4.132159 4.599858 21 C 5.930206 3.536652 5.813622 4.191268 1.341758 22 C 1.716892 5.996588 10.135635 5.113772 5.850005 23 C 7.487783 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610658 11.107180 5.144345 6.580204 25 C 7.092870 5.155294 6.302006 4.038605 2.088036 26 C 4.711248 8.713737 12.414756 6.525741 7.759202 27 C 4.967388 8.004184 11.026753 4.823884 6.579816 28 C 6.084896 9.978930 13.511347 7.437227 8.760307 29 C 6.286411 9.363292 12.242411 5.992591 7.731062 30 C 6.763059 10.272262 13.434867 7.210092 8.749272 31 C 8.194838 11.664048 14.694806 8.436889 9.985323 32 H 2.779295 2.382564 6.067135 3.302695 4.078060 33 H 3.339799 3.899619 7.421167 2.561735 2.075121 34 H 3.325781 2.308596 6.396136 3.350246 2.059509 35 H 4.385398 4.993810 6.960781 2.518772 5.193366 36 H 4.793107 3.972460 5.478832 3.098245 5.152577 37 H 3.834850 4.670290 7.097215 3.840661 5.928394 38 H 5.210831 4.581351 6.362334 0.972311 2.492481 39 H 6.448018 4.490700 4.494592 2.324039 3.867811 40 H 6.939625 2.571279 2.606877 5.834843 5.072009 41 H 8.342147 5.191410 2.595903 4.751923 5.411334 42 H 5.804307 3.104404 5.821626 4.844622 2.128884 43 H 2.454333 6.803608 11.093138 6.153136 6.663980 44 H 8.041796 6.158691 6.756977 4.640952 3.128744 45 H 4.446545 8.707402 12.660959 7.039579 8.054185 46 H 4.890842 7.367154 10.095607 3.866964 5.864782 47 H 6.788564 10.847578 14.509561 8.485271 9.696770 48 H 7.106885 9.825577 12.351843 6.130616 7.992913 6 7 8 9 10 6 N 0.000000 7 N 5.123145 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609353 10.661731 12.728438 0.000000 10 C 3.196927 2.982334 4.422286 10.314609 0.000000 11 C 2.488813 4.473502 5.861851 10.037638 1.558840 12 C 3.531710 2.428256 3.602863 10.315840 1.548867 13 C 4.647679 3.362929 4.198850 11.763894 1.535951 14 C 3.030253 5.405431 6.924493 10.114498 2.552522 15 C 1.295840 4.929044 6.479995 8.866222 2.545059 16 C 5.505691 4.193447 4.365697 12.868787 2.575219 17 C 5.470968 3.662051 4.526286 12.153643 2.547002 18 C 1.378657 6.015546 7.783866 6.865633 4.403988 19 C 6.838582 5.090684 4.838889 14.168413 3.864706 20 C 6.810391 4.650252 4.984076 13.510887 3.841248 21 C 6.032722 2.199831 1.321740 12.260721 3.532140 22 C 2.313047 6.492875 7.965918 7.770598 4.786522 23 C 7.377649 5.257600 5.110440 14.436959 4.329314 24 C 2.455896 6.719588 8.645116 5.390218 5.504286 25 C 6.432633 1.322165 1.354816 11.766018 4.084398 26 C 3.735006 7.950737 9.791262 4.831917 6.808008 27 C 2.834484 6.439228 8.540967 4.834573 5.528382 28 C 4.871455 8.791638 10.712853 3.509025 7.897647 29 C 4.217423 7.446974 9.579240 3.511681 6.820490 30 C 5.066254 8.568595 10.617673 2.595390 7.904919 31 C 6.467857 9.696417 11.761335 1.159592 9.225350 32 H 3.327041 4.964200 5.975470 10.936030 2.141887 33 H 2.939748 2.716234 4.201007 9.323322 2.162233 34 H 3.962205 3.304016 3.918038 10.953509 2.197182 35 H 2.797714 5.326780 7.104466 9.325299 2.824359 36 H 4.063491 5.509533 6.830680 11.073349 2.769542 37 H 3.273783 6.411322 7.882648 10.187636 3.500153 38 H 3.758201 2.000486 4.091753 9.617085 1.934364 39 H 5.238244 3.568278 4.855020 11.447942 2.707789 40 H 7.574955 5.907493 5.355606 15.011354 4.726909 41 H 7.550673 5.241560 5.596647 13.919722 4.710247 42 H 6.354483 3.227528 2.150735 12.856331 3.920785 43 H 3.355149 7.339182 8.710663 7.736960 5.802740 44 H 7.158023 2.101002 2.148895 11.966988 4.924214 45 H 4.091404 8.409937 10.102301 5.634196 7.118836 46 H 2.460315 5.628492 7.797412 5.654458 4.721703 47 H 5.835831 9.771918 11.632940 3.488633 8.887493 48 H 4.849659 7.531524 9.719617 3.493040 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529342 0.000000 14 C 1.532049 3.908510 3.081920 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173291 3.085543 1.393360 3.860596 4.490284 17 C 3.557345 3.645107 1.394742 3.617757 4.905881 18 C 3.671235 4.389524 5.883454 4.290834 2.217207 19 C 4.450872 4.387570 2.448596 4.881516 5.828527 20 C 4.735339 4.804607 2.437983 4.682946 6.160972 21 C 4.826775 2.529446 3.452192 6.031668 5.404306 22 C 3.915530 4.533650 6.174228 4.771494 2.436466 23 C 5.073159 5.078434 2.793470 5.202542 6.524789 24 C 4.936655 5.495305 7.011514 5.345925 3.583926 25 C 5.612030 3.472841 4.080518 6.529461 6.168729 26 C 6.158893 6.674301 8.317527 6.586550 4.723120 27 C 5.213676 5.677187 6.993855 5.423897 4.118817 28 C 7.350133 7.783909 9.412279 7.668361 5.971497 29 C 6.574615 6.944604 8.260500 6.691005 5.503748 30 C 7.530689 7.903251 9.389227 7.715759 6.299608 31 C 8.911128 9.225583 10.690017 9.029053 7.717009 32 H 1.093918 2.827727 2.628509 2.152571 2.111246 33 H 2.842762 1.091800 3.461438 4.175105 2.618515 34 H 2.742821 1.089183 2.866759 4.223812 3.053038 35 H 2.164459 4.178690 3.549745 1.090386 2.748401 36 H 2.171207 4.246977 2.712799 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222265 2.418973 2.721283 3.771362 3.750365 39 H 3.737017 3.885835 2.128281 3.605519 4.927424 40 H 5.167453 5.066104 3.424095 5.669157 6.472899 41 H 5.614117 5.714876 3.422368 5.378878 7.016229 42 H 4.981468 2.865657 3.744846 6.269353 5.554738 43 H 4.951057 5.404351 7.173265 5.815710 3.496371 44 H 6.468619 4.455866 4.879394 7.253562 7.021099 45 H 6.341198 6.895812 8.601046 6.865350 4.848987 46 H 4.563314 5.029590 6.129372 4.699320 3.712501 47 H 8.288472 8.711150 10.405283 8.628036 6.867635 48 H 7.039489 7.344152 8.494950 7.041091 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790909 0.000000 19 C 1.383653 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490677 4.159640 6.817202 4.214692 4.792381 22 C 6.646160 7.273233 1.367401 8.000506 8.541749 23 C 2.365390 2.384829 8.629561 1.386173 1.385123 24 C 7.890274 7.761997 1.475671 9.244403 9.134923 25 C 4.665140 4.190955 7.298589 5.279278 4.852613 26 C 9.114732 9.126656 2.510810 10.480566 10.494047 27 C 8.058028 7.516606 2.481969 9.365527 8.895341 28 C 10.301107 10.112696 3.780917 11.659909 11.493290 29 C 9.374976 8.680473 3.761655 10.664446 10.047854 30 C 10.420033 9.915787 4.270280 11.745832 11.293793 31 C 11.766768 11.134323 5.706052 13.077636 12.502010 32 H 2.754562 3.834592 4.311215 3.979136 4.803552 33 H 4.136552 4.474146 3.595211 5.461187 5.726724 34 H 2.925506 4.168568 4.665020 4.208034 5.167787 35 H 4.584861 3.832170 4.099936 5.608373 4.993957 36 H 3.407945 2.989424 5.353594 4.192844 3.844900 37 H 4.580520 4.618202 4.323663 5.546485 5.574686 38 H 4.000040 2.889822 4.899376 5.051121 4.203149 39 H 3.348824 1.083062 6.578940 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.838000 2.163553 8.897076 3.398392 1.083083 42 H 3.387785 4.640432 7.064520 4.038767 5.153922 43 H 7.562221 8.310135 2.211255 8.906080 9.565531 44 H 5.550358 4.731335 8.028805 6.046972 5.284399 45 H 9.255532 9.529870 2.741095 10.621640 10.869817 46 H 7.277466 6.543053 2.667871 8.542946 7.913572 47 H 11.242527 11.149008 4.656681 12.608926 12.527326 48 H 9.698951 8.749947 4.629152 10.934663 10.085226 21 22 23 24 25 21 C 0.000000 22 C 6.866295 0.000000 23 C 4.793863 8.835341 0.000000 24 C 7.815518 2.539695 9.776177 0.000000 25 C 2.088440 7.703366 5.338592 7.996118 0.000000 26 C 8.937126 3.036214 11.083959 1.399895 9.193801 27 C 7.882854 3.763269 9.709800 1.399801 7.701642 28 C 9.963266 4.416396 12.180093 2.421224 10.007275 29 C 9.026193 4.946945 10.938718 2.420742 8.650926 30 C 10.005060 5.212044 12.116570 2.794831 9.762581 31 C 11.234737 6.624040 13.387491 4.230629 10.839763 32 H 4.831030 4.224206 4.836027 5.693069 5.969546 33 H 3.243686 3.828595 6.113499 4.583698 3.882218 34 H 2.647354 4.487322 5.156673 5.919490 4.135010 35 H 6.336113 4.873693 5.751255 4.903359 6.507537 36 H 6.022397 5.793517 4.350094 6.404962 6.493063 37 H 6.910328 4.663012 5.961820 5.391764 7.550937 38 H 3.710514 5.646005 5.099912 5.567295 3.194697 39 H 4.616748 7.252125 3.371122 7.379544 4.215830 40 H 4.696472 8.505533 2.160668 9.964096 6.000975 41 H 5.604547 9.412639 2.142998 9.806296 5.337806 42 H 1.080399 6.908990 4.871802 8.183100 3.147900 43 H 7.603192 1.079780 9.804552 2.944165 8.505579 44 H 3.132249 8.544251 5.901737 8.590544 1.080246 45 H 9.154314 2.749591 11.339720 2.161278 9.635755 46 H 7.196502 4.020896 8.792440 2.144873 6.898372 47 H 10.862850 5.081891 13.177288 3.404603 10.968202 48 H 9.294901 5.885238 11.078812 3.404178 8.681367 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140265 8.074898 7.518574 8.387756 33 H 5.724554 4.787456 6.794050 6.022751 6.923379 34 H 6.984823 6.322459 8.189309 7.630327 8.475159 35 H 6.201051 4.735819 7.148494 5.915663 7.027961 36 H 7.666692 6.401587 8.731055 7.638419 8.720950 37 H 6.497536 5.640478 7.608552 6.886947 7.780737 38 H 6.924841 5.149692 7.760999 6.221488 7.457408 39 H 8.772287 6.956596 9.650666 8.027906 9.321829 40 H 11.142441 10.192726 12.370520 11.518843 12.544980 41 H 11.187985 9.439875 12.114748 10.514010 11.810268 42 H 9.236947 8.417016 10.346134 9.618824 10.521048 43 H 2.934378 4.300235 4.263923 5.301906 5.288476 44 H 9.791138 8.146083 10.496904 8.975648 10.125522 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236369 3.322805 0.000000 34 H 9.838724 2.599355 1.779409 0.000000 35 H 8.276786 3.058763 4.259727 4.719457 0.000000 36 H 10.007175 2.497069 4.737580 4.538242 1.776550 37 H 9.099200 2.478858 4.892905 4.857136 1.774753 38 H 8.622260 4.034567 2.556319 3.475375 3.465767 39 H 10.471547 4.284505 4.507678 4.623019 3.500543 40 H 13.903434 4.514606 6.141099 4.682135 6.489113 41 H 12.955081 5.776747 6.575485 6.169373 5.545289 42 H 11.799504 4.751294 3.639652 2.544302 6.733441 43 H 6.629435 5.160916 4.660313 5.261511 5.932036 44 H 11.106901 6.907157 4.771398 5.186527 7.116385 45 H 4.584848 6.835910 5.985277 7.040336 6.638581 46 H 4.601286 5.572679 4.241916 5.787920 3.924642 47 H 2.673354 8.952493 7.710940 9.048752 8.151715 48 H 2.675252 8.048004 6.473060 8.134692 6.157087 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968873 4.807085 0.000000 39 H 3.112116 4.660638 2.414697 0.000000 40 H 5.009907 6.209482 6.026399 4.947787 0.000000 41 H 4.499217 6.267743 4.753821 2.497872 4.296041 42 H 6.248826 7.041078 4.525613 5.267644 4.288054 43 H 6.833542 5.631234 6.633619 8.310240 9.343354 44 H 7.179916 8.307795 3.719953 4.594417 6.798894 45 H 7.953361 6.666509 7.480577 9.285837 11.195877 46 H 5.599781 5.074427 4.191347 5.927655 9.422294 47 H 9.703187 8.499238 8.807801 10.712421 13.282489 48 H 7.902973 7.329411 6.275536 7.992208 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055998 0.000000 43 H 10.455581 7.578011 0.000000 44 H 5.571994 4.163240 9.349247 0.000000 45 H 11.632935 9.331799 2.300120 10.314513 0.000000 46 H 8.414629 7.799077 4.763044 7.313962 4.292612 47 H 13.168806 11.199466 4.723377 11.467391 2.457635 48 H 10.448765 9.981405 6.318029 8.882912 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832966 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526040176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104297982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000139 -0.000001426 -0.000000851 2 9 0.000000111 -0.000001269 -0.000000348 3 9 -0.000000086 0.000000899 -0.000000339 4 8 -0.000000222 0.000000682 0.000000177 5 7 0.000000254 -0.000000782 0.000001940 6 7 -0.000000270 -0.000000265 -0.000000779 7 7 0.000000036 0.000000297 0.000002030 8 7 0.000000153 -0.000000496 0.000002251 9 7 -0.000000109 0.000001148 0.000000392 10 6 0.000000072 0.000000185 -0.000000040 11 6 0.000000056 -0.000000342 -0.000000797 12 6 0.000000043 -0.000000746 0.000000560 13 6 -0.000000016 0.000000180 0.000000194 14 6 -0.000000043 0.000000675 -0.000001558 15 6 0.000000173 -0.000000656 -0.000001313 16 6 0.000000050 -0.000000233 -0.000000664 17 6 -0.000000087 0.000001185 -0.000000007 18 6 0.000000037 -0.000000450 -0.000000486 19 6 -0.000000057 -0.000000215 -0.000000451 20 6 -0.000000044 0.000001417 -0.000000099 21 6 -0.000000222 -0.000000797 0.000001413 22 6 0.000000095 -0.000001966 -0.000000929 23 6 -0.000000019 0.000000603 0.000000131 24 6 -0.000000039 -0.000000295 -0.000000494 25 6 -0.000000367 0.000000711 0.000002906 26 6 0.000000149 -0.000000831 -0.000000552 27 6 -0.000000036 0.000000508 -0.000000178 28 6 0.000000113 -0.000000355 -0.000000491 29 6 -0.000000000 0.000000882 0.000000046 30 6 -0.000000000 0.000000396 0.000000106 31 6 -0.000000033 0.000000735 0.000000179 32 1 0.000000053 -0.000000708 -0.000001205 33 1 0.000000074 -0.000000755 0.000000834 34 1 0.000000086 -0.000001301 0.000000392 35 1 -0.000000062 0.000001077 -0.000001399 36 1 -0.000000049 0.000000861 -0.000001675 37 1 -0.000000003 0.000000336 -0.000002272 38 1 -0.000000021 0.000000902 0.000000875 39 1 -0.000000004 0.000001757 0.000000159 40 1 0.000000092 -0.000000713 -0.000000526 41 1 -0.000000148 0.000002075 0.000000037 42 1 0.000000085 -0.000001610 0.000001604 43 1 0.000000137 -0.000002208 -0.000000953 44 1 0.000000030 0.000000741 0.000003207 45 1 0.000000083 -0.000001425 -0.000000887 46 1 -0.000000073 0.000000846 -0.000000023 47 1 -0.000000009 -0.000000768 -0.000000498 48 1 -0.000000103 0.000001517 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003207 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000139 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 229 DE= 2.68D-11 DEPred=-1.97D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.33502609D-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: 0.27084 0.72916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 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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=-6.359309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717597 2.594865 2 9 0 -3.548883 -0.960042 1.777150 3 9 0 -6.994218 -0.946777 -1.385123 4 8 0 -0.814732 0.224323 -1.276509 5 7 0 -2.100896 2.015151 0.698647 6 7 0 1.550643 -1.061464 0.252431 7 7 0 -1.835322 2.723425 -0.423132 8 7 0 -3.641110 3.568939 0.632051 9 7 0 8.615209 1.016020 -1.665435 10 6 0 -1.510278 -0.227867 -0.142811 11 6 0 -0.881166 -1.590432 0.278637 12 6 0 -1.349927 0.812080 0.993758 13 6 0 -2.997593 -0.431979 -0.467432 14 6 0 -0.814174 -2.562922 -0.903288 15 6 0 0.483996 -1.421568 0.894140 16 6 0 -3.942757 -0.784143 0.493867 17 6 0 -3.470353 -0.264290 -1.768848 18 6 0 2.651110 -0.991324 1.079926 19 6 0 -5.287147 -0.962656 0.219555 20 6 0 -4.810682 -0.434012 -2.097300 21 6 0 -3.184560 2.525717 1.303056 22 6 0 2.406355 -1.310042 2.386945 23 6 0 -5.698077 -0.780115 -1.091662 24 6 0 3.944754 -0.575511 0.504436 25 6 0 -2.785573 3.642713 -0.415872 26 6 0 5.143236 -0.716548 1.213982 27 6 0 3.977274 -0.024059 -0.781755 28 6 0 6.345937 -0.307043 0.661187 29 6 0 5.175259 0.386856 -1.344808 30 6 0 6.365639 0.248593 -0.623061 31 6 0 7.609868 0.672963 -1.200402 32 1 0 -1.538170 -2.008874 1.046692 33 1 0 -0.293298 1.071689 1.084125 34 1 0 -1.708870 0.423955 1.946040 35 1 0 -0.148192 -2.172059 -1.673117 36 1 0 -1.807151 -2.710107 -1.334751 37 1 0 -0.434978 -3.531409 -0.568731 38 1 0 -0.996055 1.174840 -1.371532 39 1 0 -2.754131 -0.000370 -2.537220 40 1 0 -5.985245 -1.232228 1.001569 41 1 0 -5.166320 -0.301488 -3.111710 42 1 0 -3.592545 2.113107 2.214409 43 1 0 3.089861 -1.315489 3.222836 44 1 0 -2.856083 4.391345 -1.191443 45 1 0 5.145772 -1.161737 2.202969 46 1 0 3.049073 0.078173 -1.331574 47 1 0 7.270712 -0.420690 1.215321 48 1 0 5.193839 0.815770 -2.340306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442550 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605629 4.266513 6.290415 0.000000 5 N 5.066111 3.480173 6.087670 2.960156 0.000000 6 N 2.560480 5.323552 8.701114 3.096111 4.795665 7 N 5.960107 4.620114 6.403906 2.831142 1.352985 8 N 7.148114 4.672411 5.975284 4.776764 2.188824 9 N 9.352005 12.795364 15.734846 9.471105 11.019167 10 C 3.850976 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657732 2.930789 6.372651 2.405412 1.448595 13 C 5.008646 2.370848 4.132818 2.418723 2.855215 14 C 3.924682 4.151217 6.406016 2.812122 5.018028 15 C 1.746906 4.154133 7.832251 3.017842 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357147 17 C 6.243279 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239151 9.955441 4.363787 5.636118 19 C 6.532829 2.334024 2.342933 4.863088 4.387375 20 C 7.389344 4.108552 2.353286 4.132157 4.599854 21 C 5.930213 3.536667 5.813606 4.191260 1.341758 22 C 1.716892 5.996599 10.135642 5.113763 5.850006 23 C 7.487791 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610667 11.107177 5.144337 6.580207 25 C 7.092862 5.155321 6.302029 4.038602 2.088036 26 C 4.711249 8.713746 12.414755 6.525731 7.759201 27 C 4.967388 8.004192 11.026745 4.823877 6.579827 28 C 6.084897 9.978940 13.511343 7.437217 8.760307 29 C 6.286412 9.363301 12.242401 5.992585 7.731073 30 C 6.763060 10.272271 13.434859 7.210084 8.749278 31 C 8.194839 11.664058 14.694796 8.436880 9.985329 32 H 2.779296 2.382558 6.067144 3.302696 4.078060 33 H 3.339783 3.899620 7.421167 2.561741 2.075120 34 H 3.325789 2.308597 6.396129 3.350247 2.059509 35 H 4.385400 4.993798 6.960770 2.518773 5.193365 36 H 4.793109 3.972440 5.478826 3.098252 5.152578 37 H 3.834854 4.670277 7.097214 3.840663 5.928395 38 H 5.210817 4.581358 6.362342 0.972311 2.492477 39 H 6.448019 4.490700 4.494592 2.324037 3.867800 40 H 6.939636 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595903 4.751922 5.411327 42 H 5.804324 3.104408 5.821589 4.844611 2.128883 43 H 2.454333 6.803622 11.093146 6.153127 6.663982 44 H 8.041784 6.158721 6.757013 4.640950 3.128744 45 H 4.446546 8.707412 12.660963 7.039569 8.054179 46 H 4.890842 7.367162 10.095597 3.866960 5.864798 47 H 6.788565 10.847588 14.509559 8.485261 9.696768 48 H 7.106885 9.825585 12.351829 6.130611 7.992929 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609353 10.661714 12.728440 0.000000 10 C 3.196926 2.982341 4.422283 10.314608 0.000000 11 C 2.488813 4.473506 5.861851 10.037637 1.558840 12 C 3.531718 2.428256 3.602863 10.315854 1.548867 13 C 4.647677 3.362947 4.198848 11.763889 1.535951 14 C 3.030251 5.405438 6.924489 10.114493 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505692 4.193471 4.365708 12.868787 2.575219 17 C 5.470965 3.662065 4.526270 12.153629 2.547002 18 C 1.378657 6.015531 7.783869 6.865633 4.403987 19 C 6.838582 5.090710 4.838899 14.168410 3.864707 20 C 6.810388 4.650270 4.984061 13.510872 3.841248 21 C 6.032729 2.199831 1.321740 12.260737 3.532135 22 C 2.313047 6.492859 7.965924 7.770600 4.786521 23 C 7.377648 5.257623 5.110438 14.436949 4.329314 24 C 2.455896 6.719571 8.645119 5.390219 5.504286 25 C 6.432626 1.322165 1.354816 11.766000 4.084401 26 C 3.735007 7.950713 9.791260 4.831918 6.808006 27 C 2.834482 6.439220 8.540975 4.834573 5.528383 28 C 4.871456 8.791615 10.712852 3.509025 7.897646 29 C 4.217422 7.446965 9.579247 3.511681 6.820491 30 C 5.066254 8.568578 10.617675 2.595390 7.904918 31 C 6.467857 9.696400 11.761338 1.159592 9.225349 32 H 3.327041 4.964206 5.975473 10.936029 2.141887 33 H 2.939757 2.716228 4.201008 9.323341 2.162234 34 H 3.962222 3.304016 3.918040 10.953533 2.197181 35 H 2.797713 5.326784 7.104458 9.325294 2.824358 36 H 4.063490 5.509547 6.830676 11.073344 2.769543 37 H 3.273779 6.411327 7.882646 10.187628 3.500153 38 H 3.758189 2.000487 4.091744 9.617068 1.934365 39 H 5.238239 3.568282 4.854995 11.447923 2.707789 40 H 7.574956 5.907522 5.355624 15.011355 4.726909 41 H 7.550668 5.241574 5.596625 13.919701 4.710246 42 H 6.354497 3.227528 2.150735 12.856362 3.920775 43 H 3.355149 7.339165 8.710670 7.736963 5.802739 44 H 7.158011 2.101002 2.148895 11.966955 4.924219 45 H 4.091407 8.409909 10.102295 5.634197 7.118834 46 H 2.460313 5.628494 7.797424 5.654458 4.721706 47 H 5.835832 9.771890 11.632936 3.488634 8.887491 48 H 4.849657 7.531521 9.719628 3.493039 7.131855 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860587 4.490287 17 C 3.557350 3.645103 1.394742 3.617761 4.905882 18 C 3.671235 4.389531 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881507 5.828530 20 C 4.735343 4.804603 2.437983 4.682948 6.160974 21 C 4.826773 2.529446 3.452181 6.031661 5.404311 22 C 3.915530 4.533655 6.174231 4.771494 2.436466 23 C 5.073161 5.078432 2.793470 5.202538 6.524792 24 C 4.936654 5.495315 7.011513 5.345922 3.583926 25 C 5.612033 3.472841 4.080531 6.529464 6.168724 26 C 6.158894 6.674307 8.317526 6.586552 4.723121 27 C 5.213674 5.677204 6.993852 5.423889 4.118816 28 C 7.350133 7.783917 9.412277 7.668361 5.971498 29 C 6.574613 6.944621 8.260496 6.690997 5.503747 30 C 7.530688 7.903264 9.389224 7.715754 6.299608 31 C 8.911127 9.225596 10.690013 9.029049 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618513 34 H 2.742823 1.089183 2.866754 4.223812 3.053049 35 H 2.164460 4.178692 3.549738 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721290 3.771366 3.750354 39 H 3.737024 3.885829 2.128282 3.605529 4.927424 40 H 5.167451 5.066105 3.424094 5.669144 6.472903 41 H 5.614122 5.714871 3.422368 5.378883 7.016230 42 H 4.981464 2.865658 3.744823 6.269340 5.554748 43 H 4.951057 5.404355 7.173268 5.815710 3.496371 44 H 6.468622 4.455866 4.879413 7.253568 7.021092 45 H 6.341200 6.895814 8.601046 6.865356 4.848989 46 H 4.563311 5.029611 6.129369 4.699308 3.712499 47 H 8.288473 8.711155 10.405281 8.628038 6.867636 48 H 7.039486 7.344173 8.494945 7.041080 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490677 4.159617 6.817214 4.214688 4.792357 22 C 6.646167 7.273233 1.367401 8.000514 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761990 1.475671 9.244405 9.134917 25 C 4.665164 4.190960 7.298578 5.279306 4.852623 26 C 9.114736 9.126650 2.510810 10.480570 10.494041 27 C 8.058029 7.516596 2.481969 9.365526 8.895330 28 C 10.301109 10.112688 3.780917 11.659911 11.493282 29 C 9.374977 8.680462 3.761655 10.664443 10.047840 30 C 10.420034 9.915777 4.270280 11.745831 11.293781 31 C 11.766769 11.134311 5.706053 13.077635 12.501995 32 H 2.754564 3.834602 4.311215 3.979140 4.803562 33 H 4.136552 4.474145 3.595216 5.461187 5.726723 34 H 2.925502 4.168561 4.665039 4.208029 5.167779 35 H 4.584850 3.832166 4.099936 5.608361 4.993951 36 H 3.407931 2.989432 5.353594 4.192830 3.844904 37 H 4.580513 4.618209 4.323661 5.546479 5.574691 38 H 4.000047 2.889828 4.899360 5.051130 4.203156 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387768 4.640397 7.064543 4.038742 5.153882 43 H 7.562230 8.310135 2.211255 8.906091 9.565534 44 H 5.550388 4.731349 8.028786 6.047009 5.284420 45 H 9.255537 9.529867 2.741096 10.621646 10.869815 46 H 7.277466 6.543043 2.667871 8.542944 7.913559 47 H 11.242530 11.149000 4.656681 12.608929 12.527319 48 H 9.698951 8.749933 4.629152 10.934658 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866309 0.000000 23 C 4.793847 8.835347 0.000000 24 C 7.815531 2.539695 9.776175 0.000000 25 C 2.088440 7.703356 5.338613 7.996105 0.000000 26 C 8.937136 3.036214 11.083958 1.399895 9.193781 27 C 7.882871 3.763270 9.709793 1.399801 7.701636 28 C 9.963278 4.416397 12.180089 2.421224 10.007253 29 C 9.026211 4.946946 10.938709 2.420743 8.650918 30 C 10.005075 5.212045 12.116563 2.794831 9.762565 31 C 11.234753 6.624041 13.387482 4.230629 10.839747 32 H 4.831029 4.224207 4.836035 5.693069 5.969552 33 H 3.243690 3.828591 6.113499 4.583710 3.882215 34 H 2.647356 4.487340 5.156665 5.919511 4.135012 35 H 6.336105 4.873694 5.751245 4.903357 6.507536 36 H 6.022386 5.793517 4.350088 6.404960 6.493071 37 H 6.910323 4.663011 5.961819 5.391760 7.550940 38 H 3.710505 5.645989 5.099921 5.567277 3.194693 39 H 4.616720 7.252121 3.371122 7.379534 4.215823 40 H 4.696475 8.505543 2.160668 9.964100 6.001007 41 H 5.604518 9.412640 2.142998 9.806287 5.337811 42 H 1.080399 6.909017 4.871766 8.183126 3.147900 43 H 7.603209 1.079780 9.804560 2.944166 8.505568 44 H 3.132249 8.544233 5.901770 8.590520 1.080246 45 H 9.154321 2.749590 11.339722 2.161278 9.635731 46 H 7.196522 4.020897 8.792432 2.144873 6.898373 47 H 10.862859 5.081891 13.177285 3.404603 10.968177 48 H 9.294922 5.885240 11.078800 3.404178 8.681364 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518572 8.387755 33 H 5.724558 4.787480 6.794059 6.022776 6.923397 34 H 6.984841 6.322484 8.189330 7.630353 8.475183 35 H 6.201054 4.735810 7.148495 5.915655 7.027957 36 H 7.666694 6.401580 8.731055 7.638411 8.720946 37 H 6.497537 5.640466 7.608551 6.886934 7.780731 38 H 6.924820 5.149679 7.760978 6.221475 7.457392 39 H 8.772277 6.956582 9.650653 8.027890 9.321813 40 H 11.142447 10.192727 12.370524 11.518844 12.544982 41 H 11.187977 9.439860 12.114737 10.513991 11.810252 42 H 9.236973 8.417044 10.346161 9.618854 10.521078 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791105 8.146066 10.496869 8.975628 10.125493 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236388 3.322796 0.000000 34 H 9.838749 2.599351 1.779409 0.000000 35 H 8.276781 3.058763 4.259734 4.719459 0.000000 36 H 10.007170 2.497068 4.737582 4.538236 1.776550 37 H 9.099193 2.478858 4.892905 4.857137 1.774753 38 H 8.622243 4.034567 2.556318 3.475373 3.465769 39 H 10.471530 4.284516 4.507676 4.623012 3.500546 40 H 13.903436 4.514608 6.141099 4.682131 6.489099 41 H 12.955062 5.776759 6.575483 6.169364 5.545285 42 H 11.799534 4.751289 3.639659 2.544305 6.733429 43 H 6.629438 5.160917 4.660308 5.261529 5.932037 44 H 11.106870 6.907166 4.771393 5.186528 7.116386 45 H 4.584848 6.835913 5.985273 7.040351 6.638588 46 H 4.601286 5.572676 4.241948 5.787947 3.924627 47 H 2.673354 8.952495 7.710944 9.048771 8.151718 48 H 2.675252 8.048001 6.473090 8.134719 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112134 4.660650 2.414700 0.000000 40 H 5.009889 6.209471 6.026408 4.947787 0.000000 41 H 4.499227 6.267753 4.753827 2.497872 4.296042 42 H 6.248804 7.041070 4.525602 5.267608 4.288037 43 H 6.833541 5.631233 6.633602 8.310237 9.343367 44 H 7.179931 8.307800 3.719952 4.594417 6.798935 45 H 7.953367 6.666517 7.480554 9.285830 11.195886 46 H 5.599770 5.074409 4.191340 5.927641 9.422293 47 H 9.703189 8.499240 8.807778 10.712409 13.282494 48 H 7.902962 7.329395 6.275527 7.992189 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055954 0.000000 43 H 10.455582 7.578044 0.000000 44 H 5.572011 4.163240 9.349227 0.000000 45 H 11.632931 9.331823 2.300117 10.314477 0.000000 46 H 8.414613 7.799105 4.763046 7.313956 4.292612 47 H 13.168795 11.199493 4.723377 11.467351 2.457635 48 H 10.448743 9.981435 6.318033 8.882897 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832959 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523405021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101662893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3445 3029. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000088 -0.000001764 -0.000001064 2 9 0.000000087 -0.000001179 -0.000000405 3 9 -0.000000031 0.000000894 -0.000000264 4 8 -0.000000074 0.000000837 0.000000228 5 7 0.000000100 -0.000000350 0.000001395 6 7 0.000000042 -0.000000112 -0.000000663 7 7 -0.000000317 0.000000126 0.000001807 8 7 -0.000000049 -0.000000317 0.000002664 9 7 -0.000000057 0.000001130 0.000000420 10 6 0.000000054 0.000000126 -0.000000026 11 6 0.000000012 -0.000000216 -0.000000932 12 6 0.000000036 -0.000000704 0.000000687 13 6 0.000000032 0.000000305 -0.000000119 14 6 -0.000000024 0.000000584 -0.000001614 15 6 0.000000067 -0.000000637 -0.000000962 16 6 0.000000020 -0.000000353 -0.000000225 17 6 -0.000000131 0.000001117 -0.000000068 18 6 0.000000074 -0.000000729 -0.000000715 19 6 -0.000000068 -0.000000146 -0.000000380 20 6 -0.000000032 0.000001347 -0.000000009 21 6 0.000000125 -0.000000905 0.000002071 22 6 0.000000116 -0.000001615 -0.000000961 23 6 -0.000000051 0.000000707 -0.000000256 24 6 0.000000006 -0.000000349 -0.000000485 25 6 0.000000194 0.000000119 0.000002518 26 6 -0.000000023 -0.000000856 -0.000000645 27 6 -0.000000042 0.000000514 -0.000000045 28 6 0.000000049 -0.000000503 -0.000000331 29 6 -0.000000148 0.000000940 0.000000092 30 6 -0.000000053 0.000000426 -0.000000027 31 6 0.000000025 0.000000825 0.000000143 32 1 0.000000035 -0.000000713 -0.000001205 33 1 0.000000038 -0.000000742 0.000000793 34 1 0.000000083 -0.000001324 0.000000430 35 1 -0.000000060 0.000001102 -0.000001373 36 1 -0.000000053 0.000000871 -0.000001669 37 1 -0.000000017 0.000000362 -0.000002263 38 1 -0.000000078 0.000000877 0.000000894 39 1 -0.000000093 0.000001632 0.000000191 40 1 0.000000042 -0.000000671 -0.000000496 41 1 -0.000000119 0.000002015 0.000000086 42 1 0.000000119 -0.000001455 0.000001678 43 1 0.000000129 -0.000002155 -0.000000937 44 1 -0.000000110 0.000000753 0.000003092 45 1 0.000000109 -0.000001497 -0.000000946 46 1 -0.000000040 0.000000913 0.000000011 47 1 0.000000076 -0.000000835 -0.000000521 48 1 -0.000000091 0.000001607 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000111 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= 1.55D-11 DEPred=-6.36D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.99372598D-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: 0.55308 0.44692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 0.00000 2.49853 R13 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-0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 -0.00000 0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 -0.00000 0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 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 0.000010 0.000004 NO Predicted change in Energy=-2.723712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717606 2.594860 2 9 0 -3.548878 -0.960027 1.777154 3 9 0 -6.994222 -0.946771 -1.385111 4 8 0 -0.814733 0.224317 -1.276518 5 7 0 -2.100890 2.015151 0.698641 6 7 0 1.550642 -1.061465 0.252429 7 7 0 -1.835329 2.723419 -0.423145 8 7 0 -3.641104 3.568939 0.632054 9 7 0 8.615209 1.016034 -1.665421 10 6 0 -1.510277 -0.227869 -0.142816 11 6 0 -0.881167 -1.590434 0.278633 12 6 0 -1.349919 0.812080 0.993749 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814175 -2.562926 -0.903292 15 6 0 0.483996 -1.421572 0.894136 16 6 0 -3.942756 -0.784134 0.493871 17 6 0 -3.470356 -0.264297 -1.768849 18 6 0 2.651108 -0.991328 1.079925 19 6 0 -5.287147 -0.962645 0.219564 20 6 0 -4.810686 -0.434017 -2.097296 21 6 0 -3.184547 2.525720 1.303059 22 6 0 2.406353 -1.310051 2.386943 23 6 0 -5.698080 -0.780112 -1.091654 24 6 0 3.944753 -0.575512 0.504437 25 6 0 -2.785578 3.642709 -0.415878 26 6 0 5.143235 -0.716554 1.213983 27 6 0 3.977273 -0.024051 -0.781750 28 6 0 6.345936 -0.307045 0.661190 29 6 0 5.175258 0.386868 -1.344800 30 6 0 6.365638 0.248599 -0.623054 31 6 0 7.609868 0.672974 -1.200392 32 1 0 -1.538172 -2.008876 1.046688 33 1 0 -0.293290 1.071689 1.084109 34 1 0 -1.708856 0.423958 1.946034 35 1 0 -0.148192 -2.172064 -1.673120 36 1 0 -1.807152 -2.710109 -1.334756 37 1 0 -0.434982 -3.531413 -0.568735 38 1 0 -0.996060 1.174832 -1.371546 39 1 0 -2.754135 -0.000383 -2.537224 40 1 0 -5.985243 -1.232210 1.001581 41 1 0 -5.166326 -0.301499 -3.111706 42 1 0 -3.592523 2.113115 2.214418 43 1 0 3.089859 -1.315500 3.222834 44 1 0 -2.856095 4.391337 -1.191452 45 1 0 5.145770 -1.161750 2.202967 46 1 0 3.049072 0.078184 -1.331569 47 1 0 7.270710 -0.420696 1.215324 48 1 0 5.193839 0.815788 -2.340295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605634 4.266513 6.290415 0.000000 5 N 5.066114 3.480164 6.087668 2.960158 0.000000 6 N 2.560480 5.323550 8.701114 3.096113 4.795660 7 N 5.960115 4.620101 6.403894 2.831143 1.352985 8 N 7.148114 4.672397 5.975282 4.776768 2.188824 9 N 9.352004 12.795357 15.734850 9.471107 11.019156 10 C 3.850978 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124046 6.368028 2.390864 3.829409 12 C 3.657734 2.930786 6.372651 2.405412 1.448595 13 C 5.008644 2.370848 4.132818 2.418723 2.855214 14 C 3.924681 4.151226 6.406019 2.812120 5.018028 15 C 1.746906 4.154132 7.832250 3.017845 4.304755 16 C 5.227044 1.353844 3.587264 3.733065 3.357141 17 C 6.243278 3.614462 3.609800 2.744716 3.627647 18 C 2.535912 6.239146 9.955440 4.363792 5.636114 19 C 6.532825 2.334025 2.342933 4.863088 4.387370 20 C 7.389341 4.108552 2.353286 4.132157 4.599856 21 C 5.930210 3.536656 5.813611 4.191264 1.341758 22 C 1.716892 5.996595 10.135639 5.113769 5.850007 23 C 7.487787 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610662 11.107178 5.144340 6.580201 25 C 7.092867 5.155307 6.302018 4.038605 2.088036 26 C 4.711249 8.713741 12.414755 6.525735 7.759197 27 C 4.967388 8.004186 11.026747 4.823879 6.579815 28 C 6.084897 9.978934 13.511344 7.437221 8.760301 29 C 6.286411 9.363294 12.242405 5.992586 7.731060 30 C 6.763059 10.272265 13.434862 7.210087 8.749268 31 C 8.194839 11.664051 14.694799 8.436883 9.985318 32 H 2.779295 2.382563 6.067140 3.302696 4.078060 33 H 3.339792 3.899620 7.421167 2.561739 2.075121 34 H 3.325785 2.308596 6.396133 3.350247 2.059509 35 H 4.385399 4.993805 6.960777 2.518772 5.193365 36 H 4.793108 3.972452 5.478831 3.098248 5.152578 37 H 3.834851 4.670286 7.097216 3.840661 5.928395 38 H 5.210825 4.581355 6.362337 0.972311 2.492480 39 H 6.448018 4.490700 4.494592 2.324036 3.867806 40 H 6.939631 2.571278 2.606877 5.834842 5.072014 41 H 8.342150 5.191410 2.595903 4.751921 5.411331 42 H 5.804316 3.104401 5.821603 4.844616 2.128884 43 H 2.454333 6.803616 11.093142 6.153134 6.663983 44 H 8.041791 6.158706 6.756996 4.640953 3.128744 45 H 4.446546 8.707407 12.660961 7.039574 8.054178 46 H 4.890842 7.367156 10.095601 3.866960 5.864785 47 H 6.788564 10.847582 14.509559 8.485265 9.696763 48 H 7.106885 9.825579 12.351834 6.130611 7.992914 6 7 8 9 10 6 N 0.000000 7 N 5.123138 0.000000 8 N 6.966993 2.255919 0.000000 9 N 7.609353 10.661714 12.728429 0.000000 10 C 3.196925 2.982339 4.422284 10.314605 0.000000 11 C 2.488813 4.473505 5.861851 10.037638 1.558840 12 C 3.531711 2.428256 3.602863 10.315840 1.548867 13 C 4.647677 3.362939 4.198848 11.763889 1.535951 14 C 3.030254 5.405436 6.924491 10.114498 2.552522 15 C 1.295839 4.929041 6.479995 8.866222 2.545058 16 C 5.505691 4.193459 4.365700 12.868785 2.575219 17 C 5.470965 3.662059 4.526277 12.153634 2.547002 18 C 1.378657 6.015536 7.783865 6.865633 4.403986 19 C 6.838582 5.090697 4.838891 14.168409 3.864707 20 C 6.810389 4.650262 4.984068 13.510878 3.841248 21 C 6.032723 2.199830 1.321740 12.260720 3.532137 22 C 2.313047 6.492868 7.965922 7.770599 4.786522 23 C 7.377648 5.257612 5.110437 14.436952 4.329314 24 C 2.455896 6.719575 8.645113 5.390219 5.504284 25 C 6.432627 1.322165 1.354816 11.765998 4.084401 26 C 3.735006 7.950720 9.791256 4.831918 6.808006 27 C 2.834483 6.439218 8.540965 4.834573 5.528380 28 C 4.871456 8.791620 10.712846 3.509025 7.897644 29 C 4.217422 7.446962 9.579236 3.511681 6.820488 30 C 5.066254 8.568579 10.617666 2.595390 7.904916 31 C 6.467857 9.696400 11.761328 1.159592 9.225347 32 H 3.327041 4.964204 5.975472 10.936030 2.141887 33 H 2.939749 2.716231 4.201008 9.323324 2.162234 34 H 3.962210 3.304016 3.918040 10.953514 2.197181 35 H 2.797715 5.326783 7.104462 9.325300 2.824358 36 H 4.063491 5.509542 6.830678 11.073350 2.769543 37 H 3.273783 6.411325 7.882647 10.187637 3.500153 38 H 3.758193 2.000489 4.091749 9.617072 1.934365 39 H 5.238240 3.568282 4.855008 11.447930 2.707789 40 H 7.574956 5.907507 5.355611 15.011352 4.726909 41 H 7.550670 5.241568 5.596636 13.919710 4.710246 42 H 6.354487 3.227528 2.150735 12.856338 3.920778 43 H 3.355150 7.339176 8.710669 7.736962 5.802741 44 H 7.158014 2.101002 2.148894 11.966959 4.924218 45 H 4.091406 8.409919 10.102294 5.634197 7.118834 46 H 2.460314 5.628487 7.797412 5.654458 4.721702 47 H 5.835832 9.771897 11.632931 3.488633 8.887490 48 H 4.849658 7.531515 9.719614 3.493040 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173291 3.085544 1.393359 3.860593 4.490286 17 C 3.557347 3.645105 1.394742 3.617759 4.905881 18 C 3.671235 4.389525 5.883453 4.290834 2.217207 19 C 4.450872 4.387570 2.448597 4.881514 5.828529 20 C 4.735341 4.804605 2.437983 4.682948 6.160973 21 C 4.826773 2.529446 3.452185 6.031664 5.404308 22 C 3.915530 4.533653 6.174230 4.771493 2.436466 23 C 5.073161 5.078433 2.793470 5.202541 6.524791 24 C 4.936655 5.495306 7.011512 5.345925 3.583926 25 C 5.612033 3.472841 4.080526 6.529464 6.168727 26 C 6.158893 6.674300 8.317525 6.586553 4.723120 27 C 5.213675 5.677191 6.993852 5.423895 4.118816 28 C 7.350133 7.783908 9.412276 7.668364 5.971498 29 C 6.574614 6.944607 8.260496 6.691003 5.503748 30 C 7.530689 7.903252 9.389223 7.715759 6.299608 31 C 8.911128 9.225583 10.690013 9.029054 7.717009 32 H 1.093918 2.827725 2.628512 2.152571 2.111246 33 H 2.842761 1.091800 3.461439 4.175106 2.618513 34 H 2.742822 1.089183 2.866757 4.223811 3.053042 35 H 2.164460 4.178691 3.549741 1.090386 2.748401 36 H 2.171207 4.246976 2.712798 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222264 2.418972 2.721286 3.771363 3.750359 39 H 3.737020 3.885832 2.128281 3.605523 4.927423 40 H 5.167453 5.066104 3.424094 5.669153 6.472902 41 H 5.614119 5.714874 3.422368 5.378881 7.016229 42 H 4.981465 2.865658 3.744832 6.269345 5.554742 43 H 4.951056 5.404354 7.173267 5.815709 3.496371 44 H 6.468622 4.455867 4.879406 7.253567 7.021096 45 H 6.341199 6.895810 8.601045 6.865354 4.848989 46 H 4.563312 5.029596 6.129369 4.699315 3.712499 47 H 8.288473 8.711147 10.405280 8.628039 6.867635 48 H 7.039487 7.344156 8.494945 7.041088 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490674 4.159627 6.817206 4.214686 4.792367 22 C 6.646164 7.273233 1.367401 8.000511 8.541750 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761992 1.475671 9.244404 9.134919 25 C 4.665152 4.190960 7.298581 5.279292 4.852620 26 C 9.114733 9.126652 2.510810 10.480567 10.494043 27 C 8.058027 7.516599 2.481969 9.365525 8.895334 28 C 10.301107 10.112691 3.780917 11.659909 11.493285 29 C 9.374974 8.680465 3.761655 10.664443 10.047845 30 C 10.420032 9.915780 4.270280 11.745830 11.293786 31 C 11.766767 11.134315 5.706053 13.077634 12.502001 32 H 2.754564 3.834597 4.311215 3.979139 4.803557 33 H 4.136552 4.474145 3.595210 5.461187 5.726723 34 H 2.925504 4.168564 4.665026 4.208032 5.167783 35 H 4.584857 3.832168 4.099937 5.608369 4.993955 36 H 3.407940 2.989428 5.353595 4.192839 3.844903 37 H 4.580519 4.618205 4.323663 5.546484 5.574689 38 H 4.000043 2.889824 4.899367 5.051125 4.203151 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387772 4.640412 7.064529 4.038749 5.153899 43 H 7.562226 8.310135 2.211255 8.906086 9.565533 44 H 5.550373 4.731345 8.028793 6.046991 5.284413 45 H 9.255534 9.529868 2.741096 10.621643 10.869815 46 H 7.277464 6.543046 2.667871 8.542944 7.913564 47 H 11.242527 11.149003 4.656681 12.608926 12.527321 48 H 9.698949 8.749937 4.629152 10.934658 10.085216 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793852 8.835345 0.000000 24 C 7.815520 2.539695 9.776175 0.000000 25 C 2.088440 7.703362 5.338603 7.996107 0.000000 26 C 8.937127 3.036214 11.083957 1.399895 9.193786 27 C 7.882857 3.763270 9.709795 1.399801 7.701633 28 C 9.963266 4.416396 12.180090 2.421224 10.007257 29 C 9.026195 4.946946 10.938712 2.420743 8.650914 30 C 10.005061 5.212045 12.116565 2.794831 9.762564 31 C 11.234737 6.624041 13.387485 4.230629 10.839745 32 H 4.831029 4.224206 4.836032 5.693069 5.969550 33 H 3.243689 3.828594 6.113499 4.583699 3.882217 34 H 2.647355 4.487331 5.156669 5.919496 4.135011 35 H 6.336108 4.873693 5.751251 4.903360 6.507537 36 H 6.022390 5.793516 4.350093 6.404962 6.493069 37 H 6.910325 4.663010 5.961821 5.391765 7.550940 38 H 3.710510 5.645999 5.099915 5.567284 3.194697 39 H 4.616733 7.252123 3.371122 7.379537 4.215830 40 H 4.696470 8.505539 2.160668 9.964097 6.000990 41 H 5.604530 9.412640 2.142998 9.806290 5.337811 42 H 1.080399 6.909005 4.871780 8.183109 3.147900 43 H 7.603203 1.079780 9.804556 2.944165 8.505576 44 H 3.132249 8.544243 5.901755 8.590527 1.080246 45 H 9.154314 2.749590 11.339721 2.161278 9.635739 46 H 7.196507 4.020897 8.792435 2.144873 6.898367 47 H 10.862848 5.081891 13.177286 3.404603 10.968182 48 H 9.294904 5.885240 11.078804 3.404178 8.681357 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387756 33 H 5.724551 4.787461 6.794048 6.022757 6.923381 34 H 6.984828 6.322467 8.189314 7.630334 8.475165 35 H 6.201054 4.735817 7.148497 5.915662 7.027962 36 H 7.666695 6.401585 8.731057 7.638417 8.720951 37 H 6.497539 5.640475 7.608556 6.886944 7.780738 38 H 6.924828 5.149682 7.760985 6.221477 7.457396 39 H 8.772280 6.956587 9.650657 8.027896 9.321819 40 H 11.142444 10.192725 12.370521 11.518842 12.544980 41 H 11.187980 9.439866 12.114742 10.513999 11.810259 42 H 9.236956 8.417025 10.346142 9.618833 10.521057 43 H 2.934378 4.300237 4.263923 5.301908 5.288477 44 H 9.791115 8.146068 10.496878 8.975629 10.125498 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236372 3.322801 0.000000 34 H 9.838730 2.599353 1.779409 0.000000 35 H 8.276787 3.058763 4.259730 4.719457 0.000000 36 H 10.007175 2.497068 4.737581 4.538239 1.776550 37 H 9.099201 2.478858 4.892905 4.857137 1.774753 38 H 8.622247 4.034567 2.556319 3.475374 3.465767 39 H 10.471536 4.284510 4.507677 4.623016 3.500544 40 H 13.903433 4.514609 6.141099 4.682133 6.489108 41 H 12.955070 5.776753 6.575484 6.169369 5.545287 42 H 11.799512 4.751290 3.639657 2.544304 6.733433 43 H 6.629436 5.160916 4.660312 5.261521 5.932036 44 H 11.106875 6.907163 4.771395 5.186528 7.116387 45 H 4.584848 6.835912 5.985271 7.040340 6.638586 46 H 4.601286 5.572677 4.241926 5.787929 3.924637 47 H 2.673354 8.952495 7.710936 9.048756 8.151719 48 H 2.675252 8.048002 6.473068 8.134700 6.157083 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968877 4.807085 0.000000 39 H 3.112124 4.660643 2.414697 0.000000 40 H 5.009900 6.209479 6.026403 4.947787 0.000000 41 H 4.499222 6.267748 4.753822 2.497873 4.296042 42 H 6.248813 7.041072 4.525608 5.267624 4.288039 43 H 6.833541 5.631232 6.633613 8.310238 9.343361 44 H 7.179926 8.307800 3.719955 4.594421 6.798914 45 H 7.953366 6.666516 7.480564 9.285832 11.195882 46 H 5.599777 5.074421 4.191340 5.927646 9.422292 47 H 9.703191 8.499243 8.807787 10.712413 13.282490 48 H 7.902969 7.329407 6.275527 7.992196 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055973 0.000000 43 H 10.455582 7.578030 0.000000 44 H 5.572006 4.163240 9.349239 0.000000 45 H 11.632932 9.331808 2.300117 10.314490 0.000000 46 H 8.414619 7.799086 4.763046 7.313954 4.292612 47 H 13.168799 11.199474 4.723377 11.467363 2.457635 48 H 10.448752 9.981413 6.318032 8.882895 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832962 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7526256683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7104514462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2843 853. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000134 -0.000001848 -0.000001098 2 9 0.000000093 -0.000001251 -0.000000429 3 9 -0.000000053 0.000000871 -0.000000301 4 8 -0.000000051 0.000000868 0.000000248 5 7 -0.000000122 -0.000000480 0.000001440 6 7 0.000000002 -0.000000274 -0.000000717 7 7 0.000000296 0.000000445 0.000002040 8 7 0.000000032 -0.000000484 0.000002721 9 7 -0.000000001 0.000001119 0.000000333 10 6 -0.000000007 0.000000088 -0.000000062 11 6 0.000000044 -0.000000251 -0.000000904 12 6 0.000000023 -0.000000671 0.000000620 13 6 -0.000000038 0.000000284 -0.000000035 14 6 -0.000000032 0.000000571 -0.000001598 15 6 -0.000000015 -0.000000481 -0.000000931 16 6 0.000000071 -0.000000354 -0.000000333 17 6 -0.000000159 0.000001183 -0.000000043 18 6 0.000000144 -0.000000741 -0.000000673 19 6 -0.000000008 -0.000000221 -0.000000353 20 6 -0.000000011 0.000001405 -0.000000027 21 6 -0.000000093 -0.000000903 0.000001847 22 6 0.000000048 -0.000001499 -0.000000917 23 6 -0.000000056 0.000000702 -0.000000219 24 6 -0.000000002 -0.000000347 -0.000000477 25 6 -0.000000067 0.000000105 0.000002548 26 6 0.000000051 -0.000000782 -0.000000588 27 6 0.000000010 0.000000503 -0.000000138 28 6 0.000000062 -0.000000404 -0.000000448 29 6 0.000000003 0.000000879 0.000000120 30 6 0.000000008 0.000000425 -0.000000075 31 6 -0.000000244 0.000000753 0.000000317 32 1 0.000000029 -0.000000695 -0.000001216 33 1 0.000000028 -0.000000724 0.000000795 34 1 0.000000071 -0.000001337 0.000000433 35 1 -0.000000066 0.000001099 -0.000001376 36 1 -0.000000043 0.000000870 -0.000001664 37 1 -0.000000018 0.000000369 -0.000002265 38 1 -0.000000024 0.000000915 0.000000901 39 1 -0.000000125 0.000001685 0.000000203 40 1 0.000000047 -0.000000725 -0.000000504 41 1 -0.000000132 0.000002056 0.000000093 42 1 0.000000079 -0.000001523 0.000001565 43 1 0.000000142 -0.000002146 -0.000000927 44 1 -0.000000028 0.000000794 0.000003107 45 1 0.000000093 -0.000001442 -0.000000918 46 1 -0.000000048 0.000000871 -0.000000006 47 1 0.000000033 -0.000000798 -0.000000506 48 1 -0.000000102 0.000001520 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000080 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= -1.23D-11 DEPred=-2.72D-11 R= 4.51D-01 Trust test= 4.51D-01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.61254237D-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: 0.59076 0.40924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 -0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 -0.00000 0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -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=-1.019687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717599 2.594863 2 9 0 -3.548880 -0.960038 1.777151 3 9 0 -6.994219 -0.946781 -1.385118 4 8 0 -0.814733 0.224323 -1.276514 5 7 0 -2.100895 2.015152 0.698644 6 7 0 1.550643 -1.061462 0.252430 7 7 0 -1.835329 2.723422 -0.423139 8 7 0 -3.641107 3.568942 0.632055 9 7 0 8.615212 1.016020 -1.665429 10 6 0 -1.510278 -0.227866 -0.142814 11 6 0 -0.881166 -1.590431 0.278635 12 6 0 -1.349925 0.812081 0.993754 13 6 0 -2.997594 -0.431979 -0.467433 14 6 0 -0.814174 -2.562922 -0.903290 15 6 0 0.483996 -1.421567 0.894138 16 6 0 -3.942756 -0.784141 0.493868 17 6 0 -3.470355 -0.264293 -1.768849 18 6 0 2.651109 -0.991324 1.079926 19 6 0 -5.287146 -0.962656 0.219558 20 6 0 -4.810685 -0.434015 -2.097298 21 6 0 -3.184554 2.525721 1.303060 22 6 0 2.406354 -1.310044 2.386944 23 6 0 -5.698079 -0.780118 -1.091659 24 6 0 3.944754 -0.575511 0.504436 25 6 0 -2.785579 3.642712 -0.415875 26 6 0 5.143236 -0.716552 1.213982 27 6 0 3.977275 -0.024054 -0.781752 28 6 0 6.345938 -0.307047 0.661188 29 6 0 5.175260 0.386861 -1.344804 30 6 0 6.365641 0.248593 -0.623058 31 6 0 7.609870 0.672963 -1.200398 32 1 0 -1.538171 -2.008873 1.046690 33 1 0 -0.293296 1.071691 1.084118 34 1 0 -1.708865 0.423957 1.946037 35 1 0 -0.148192 -2.172059 -1.673119 36 1 0 -1.807151 -2.710106 -1.334754 37 1 0 -0.434979 -3.531409 -0.568733 38 1 0 -0.996059 1.174839 -1.371538 39 1 0 -2.754134 -0.000374 -2.537222 40 1 0 -5.985243 -1.232226 1.001574 41 1 0 -5.166324 -0.301495 -3.111708 42 1 0 -3.592532 2.113115 2.214417 43 1 0 3.089860 -1.315492 3.222836 44 1 0 -2.856093 4.391341 -1.191447 45 1 0 5.145771 -1.161745 2.202968 46 1 0 3.049074 0.078181 -1.331571 47 1 0 7.270712 -0.420698 1.215322 48 1 0 5.193841 0.815778 -2.340300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742499 4.676589 0.000000 4 O 4.605632 4.266513 6.290416 0.000000 5 N 5.066113 3.480171 6.087671 2.960157 0.000000 6 N 2.560480 5.323551 8.701114 3.096113 4.795664 7 N 5.960111 4.620109 6.403901 2.831141 1.352985 8 N 7.148114 4.672409 5.975291 4.776767 2.188824 9 N 9.352004 12.795362 15.734850 9.471109 11.019168 10 C 3.850977 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124042 6.368027 2.390864 3.829409 12 C 3.657733 2.930788 6.372652 2.405412 1.448595 13 C 5.008645 2.370848 4.132818 2.418724 2.855215 14 C 3.924681 4.151219 6.406015 2.812122 5.018028 15 C 1.746906 4.154131 7.832250 3.017844 4.304756 16 C 5.227045 1.353844 3.587265 3.733066 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627645 18 C 2.535912 6.239148 9.955440 4.363791 5.636118 19 C 6.532826 2.334025 2.342933 4.863088 4.387375 20 C 7.389342 4.108552 2.353286 4.132157 4.599856 21 C 5.930212 3.536667 5.813615 4.191263 1.341758 22 C 1.716892 5.996596 10.135640 5.113767 5.850007 23 C 7.487788 3.589080 1.339357 4.989001 4.894736 24 C 3.983820 7.610664 11.107178 5.144340 6.580207 25 C 7.092865 5.155317 6.302026 4.038603 2.088036 26 C 4.711249 8.713743 12.414756 6.525735 7.759203 27 C 4.967388 8.004190 11.026747 4.823880 6.579824 28 C 6.084897 9.978937 13.511344 7.437221 8.760309 29 C 6.286412 9.363298 12.242404 5.992588 7.731071 30 C 6.763060 10.272269 13.434862 7.210088 8.749277 31 C 8.194839 11.664055 14.694799 8.436884 9.985329 32 H 2.779296 2.382557 6.067141 3.302696 4.078060 33 H 3.339788 3.899620 7.421167 2.561740 2.075120 34 H 3.325788 2.308597 6.396131 3.350247 2.059509 35 H 4.385399 4.993800 6.960772 2.518774 5.193366 36 H 4.793108 3.972444 5.478826 3.098251 5.152577 37 H 3.834852 4.670278 7.097212 3.840663 5.928395 38 H 5.210821 4.581357 6.362341 0.972311 2.492478 39 H 6.448019 4.490700 4.494592 2.324037 3.867802 40 H 6.939632 2.571278 2.606877 5.834842 5.072020 41 H 8.342151 5.191410 2.595902 4.751922 5.411329 42 H 5.804320 3.104412 5.821605 4.844615 2.128884 43 H 2.454333 6.803618 11.093144 6.153131 6.663983 44 H 8.041788 6.158716 6.757007 4.640951 3.128744 45 H 4.446546 8.707409 12.660961 7.039573 8.054182 46 H 4.890842 7.367159 10.095601 3.866962 5.864794 47 H 6.788564 10.847585 14.509560 8.485265 9.696770 48 H 7.106885 9.825583 12.351834 6.130614 7.992925 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966996 2.255920 0.000000 9 N 7.609353 10.661721 12.728440 0.000000 10 C 3.196927 2.982339 4.422285 10.314609 0.000000 11 C 2.488813 4.473504 5.861852 10.037637 1.558840 12 C 3.531716 2.428256 3.602863 10.315851 1.548867 13 C 4.647678 3.362942 4.198851 11.763891 1.535951 14 C 3.030252 5.405436 6.924492 10.114494 2.552522 15 C 1.295839 4.929039 6.479996 8.866221 2.545058 16 C 5.505691 4.193466 4.365710 12.868788 2.575219 17 C 5.470966 3.662060 4.526277 12.153634 2.547002 18 C 1.378657 6.015536 7.783868 6.865633 4.403988 19 C 6.838582 5.090705 4.838902 14.168412 3.864707 20 C 6.810389 4.650265 4.984069 13.510877 3.841248 21 C 6.032727 2.199831 1.321740 12.260734 3.532137 22 C 2.313047 6.492864 7.965923 7.770599 4.786522 23 C 7.377648 5.257618 5.110444 14.436953 4.329314 24 C 2.455896 6.719577 8.645118 5.390219 5.504286 25 C 6.432628 1.322165 1.354816 11.766007 4.084401 26 C 3.735006 7.950721 9.791261 4.831918 6.808008 27 C 2.834483 6.439223 8.540973 4.834573 5.528383 28 C 4.871456 8.791623 10.712853 3.509025 7.897647 29 C 4.217422 7.446969 9.579246 3.511681 6.820491 30 C 5.066254 8.568585 10.617675 2.595390 7.904919 31 C 6.467857 9.696406 11.761338 1.159592 9.225350 32 H 3.327041 4.964204 5.975473 10.936029 2.141887 33 H 2.939755 2.716230 4.201007 9.323337 2.162234 34 H 3.962217 3.304016 3.918040 10.953528 2.197181 35 H 2.797714 5.326783 7.104462 9.325296 2.824358 36 H 4.063490 5.509543 6.830679 11.073346 2.769543 37 H 3.273781 6.411325 7.882648 10.187630 3.500153 38 H 3.758192 2.000487 4.091747 9.617074 1.934365 39 H 5.238241 3.568279 4.855003 11.447930 2.707789 40 H 7.574955 5.907516 5.355626 15.011355 4.726909 41 H 7.550670 5.241570 5.596635 13.919708 4.710246 42 H 6.354493 3.227528 2.150735 12.856354 3.920779 43 H 3.355149 7.339171 8.710669 7.736962 5.802740 44 H 7.158014 2.101002 2.148895 11.966966 4.924218 45 H 4.091406 8.409918 10.102297 5.634196 7.118836 46 H 2.460313 5.628493 7.797420 5.654458 4.721705 47 H 5.835832 9.771900 11.632937 3.488633 8.887492 48 H 4.849657 7.531523 9.719625 3.493040 7.131855 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085545 1.393359 3.860588 4.490286 17 C 3.557349 3.645103 1.394742 3.617760 4.905882 18 C 3.671235 4.389530 5.883454 4.290834 2.217207 19 C 4.450871 4.387571 2.448597 4.881508 5.828528 20 C 4.735342 4.804604 2.437983 4.682947 6.160973 21 C 4.826774 2.529446 3.452186 6.031664 5.404310 22 C 3.915530 4.533655 6.174230 4.771493 2.436466 23 C 5.073160 5.078433 2.793470 5.202538 6.524791 24 C 4.936655 5.495313 7.011514 5.345923 3.583926 25 C 5.612033 3.472841 4.080528 6.529464 6.168725 26 C 6.158893 6.674306 8.317527 6.586551 4.723120 27 C 5.213675 5.677200 6.993854 5.423892 4.118816 28 C 7.350133 7.783916 9.412278 7.668361 5.971498 29 C 6.574614 6.944617 8.260498 6.691000 5.503747 30 C 7.530689 7.903262 9.389225 7.715756 6.299608 31 C 8.911127 9.225594 10.690015 9.029050 7.717008 32 H 1.093918 2.827724 2.628513 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175106 2.618513 34 H 2.742822 1.089183 2.866755 4.223811 3.053046 35 H 2.164460 4.178692 3.549739 1.090386 2.748401 36 H 2.171207 4.246976 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418971 2.721288 3.771365 3.750357 39 H 3.737023 3.885830 2.128282 3.605528 4.927424 40 H 5.167451 5.066105 3.424095 5.669145 6.472901 41 H 5.614121 5.714872 3.422368 5.378882 7.016230 42 H 4.981466 2.865658 3.744833 6.269345 5.554745 43 H 4.951057 5.404356 7.173268 5.815709 3.496371 44 H 6.468622 4.455866 4.879409 7.253567 7.021094 45 H 6.341199 6.895815 8.601046 6.865354 4.848989 46 H 4.563312 5.029606 6.129371 4.699312 3.712499 47 H 8.288473 8.711155 10.405282 8.628037 6.867635 48 H 7.039487 7.344168 8.494947 7.041084 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790907 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490681 4.159625 6.817211 4.214694 4.792366 22 C 6.646165 7.273234 1.367401 8.000512 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761993 1.475671 9.244405 9.134919 25 C 4.665160 4.190959 7.298581 5.279302 4.852622 26 C 9.114735 9.126652 2.510810 10.480569 10.494043 27 C 8.058029 7.516600 2.481969 9.365527 8.895334 28 C 10.301109 10.112691 3.780917 11.659910 11.493285 29 C 9.374977 8.680466 3.761655 10.664445 10.047845 30 C 10.420034 9.915781 4.270280 11.745832 11.293785 31 C 11.766770 11.134316 5.706052 13.077636 12.502000 32 H 2.754562 3.834600 4.311215 3.979137 4.803559 33 H 4.136552 4.474145 3.595215 5.461187 5.726723 34 H 2.925503 4.168562 4.665034 4.208030 5.167781 35 H 4.584852 3.832168 4.099936 5.608363 4.993953 36 H 3.407933 2.989430 5.353594 4.192832 3.844903 37 H 4.580513 4.618207 4.323662 5.546478 5.574689 38 H 4.000046 2.889827 4.899365 5.051129 4.203155 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640067 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387778 4.640409 7.064536 4.038755 5.153897 43 H 7.562228 8.310136 2.211255 8.906088 9.565533 44 H 5.550382 4.731346 8.028791 6.047002 5.284416 45 H 9.255536 9.529868 2.741096 10.621644 10.869816 46 H 7.277466 6.543047 2.667871 8.542945 7.913564 47 H 11.242529 11.149003 4.656681 12.608928 12.527321 48 H 9.698952 8.749938 4.629152 10.934660 10.085215 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793856 8.835345 0.000000 24 C 7.815528 2.539695 9.776175 0.000000 25 C 2.088440 7.703360 5.338610 7.996109 0.000000 26 C 8.937134 3.036214 11.083958 1.399895 9.193787 27 C 7.882867 3.763270 9.709796 1.399801 7.701638 28 C 9.963275 4.416397 12.180090 2.421224 10.007260 29 C 9.026206 4.946946 10.938712 2.420743 8.650921 30 C 10.005072 5.212045 12.116565 2.794831 9.762570 31 C 11.234750 6.624041 13.387485 4.230629 10.839753 32 H 4.831030 4.224206 4.836032 5.693069 5.969550 33 H 3.243688 3.828593 6.113499 4.583707 3.882216 34 H 2.647355 4.487336 5.156667 5.919506 4.135011 35 H 6.336109 4.873693 5.751247 4.903358 6.507537 36 H 6.022391 5.793516 4.350089 6.404961 6.493070 37 H 6.910326 4.663011 5.961818 5.391762 7.550940 38 H 3.710508 5.645994 5.099919 5.567283 3.194694 39 H 4.616729 7.252123 3.371122 7.379537 4.215825 40 H 4.696480 8.505540 2.160668 9.964099 6.001002 41 H 5.604528 9.412640 2.142998 9.806290 5.337811 42 H 1.080399 6.909010 4.871781 8.183118 3.147900 43 H 7.603205 1.079780 9.804558 2.944165 8.505573 44 H 3.132249 8.544239 5.901764 8.590527 1.080246 45 H 9.154319 2.749590 11.339722 2.161278 9.635738 46 H 7.196516 4.020897 8.792435 2.144873 6.898373 47 H 10.862857 5.081891 13.177286 3.404603 10.968185 48 H 9.294917 5.885240 11.078804 3.404178 8.681365 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724558 4.787474 6.794058 6.022771 6.923394 34 H 6.984838 6.322478 8.189326 7.630347 8.475178 35 H 6.201053 4.735814 7.148495 5.915658 7.027958 36 H 7.666693 6.401583 8.731055 7.638414 8.720948 37 H 6.497536 5.640470 7.608551 6.886938 7.780733 38 H 6.924826 5.149683 7.760985 6.221479 7.457397 39 H 8.772280 6.956587 9.650657 8.027896 9.321818 40 H 11.142445 10.192727 12.370523 11.518844 12.544982 41 H 11.187980 9.439865 12.114741 10.513998 11.810257 42 H 9.236966 8.417036 10.346154 9.618846 10.521070 43 H 2.934378 4.300237 4.263923 5.301908 5.288478 44 H 9.791115 8.146071 10.496879 8.975634 10.125502 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236385 3.322798 0.000000 34 H 9.838744 2.599351 1.779409 0.000000 35 H 8.276783 3.058763 4.259733 4.719458 0.000000 36 H 10.007172 2.497068 4.737582 4.538237 1.776550 37 H 9.099195 2.478858 4.892905 4.857137 1.774753 38 H 8.622249 4.034567 2.556318 3.475373 3.465769 39 H 10.471536 4.284514 4.507677 4.623013 3.500547 40 H 13.903435 4.514606 6.141099 4.682132 6.489101 41 H 12.955069 5.776756 6.575484 6.169366 5.545286 42 H 11.799526 4.751292 3.639656 2.544304 6.733434 43 H 6.629437 5.160916 4.660311 5.261526 5.932036 44 H 11.106880 6.907164 4.771394 5.186528 7.116386 45 H 4.584848 6.835912 5.985275 7.040348 6.638586 46 H 4.601286 5.572677 4.241940 5.787940 3.924633 47 H 2.673354 8.952494 7.710944 9.048767 8.151717 48 H 2.675252 8.048002 6.473083 8.134713 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807086 0.000000 39 H 3.112130 4.660648 2.414699 0.000000 40 H 5.009891 6.209471 6.026407 4.947787 0.000000 41 H 4.499224 6.267750 4.753826 2.497872 4.296042 42 H 6.248812 7.041074 4.525606 5.267620 4.288048 43 H 6.833541 5.631232 6.633608 8.310239 9.343363 44 H 7.179928 8.307799 3.719952 4.594416 6.798928 45 H 7.953365 6.666514 7.480561 9.285833 11.195883 46 H 5.599774 5.074415 4.191343 5.927646 9.422293 47 H 9.703189 8.499239 8.807786 10.712413 13.282493 48 H 7.902966 7.329400 6.275531 7.992195 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055969 0.000000 43 H 10.455582 7.578035 0.000000 44 H 5.572008 4.163240 9.349234 0.000000 45 H 11.632932 9.331816 2.300117 10.314487 0.000000 46 H 8.414618 7.799097 4.763046 7.313957 4.292612 47 H 13.168799 11.199486 4.723377 11.467364 2.457635 48 H 10.448750 9.981427 6.318032 8.882902 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522318596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100576558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000114 -0.000001665 -0.000001120 2 9 0.000000057 -0.000001168 -0.000000420 3 9 -0.000000065 0.000000926 -0.000000268 4 8 -0.000000066 0.000000748 0.000000235 5 7 0.000000096 -0.000000538 0.000001656 6 7 -0.000000056 -0.000000100 -0.000000735 7 7 -0.000000141 0.000000148 0.000001879 8 7 0.000000023 -0.000000535 0.000002517 9 7 -0.000000019 0.000001207 0.000000389 10 6 0.000000001 0.000000074 0.000000008 11 6 0.000000021 -0.000000191 -0.000000944 12 6 0.000000058 -0.000000690 0.000000659 13 6 -0.000000026 0.000000265 -0.000000098 14 6 -0.000000027 0.000000589 -0.000001607 15 6 0.000000035 -0.000000704 -0.000000918 16 6 0.000000022 -0.000000347 -0.000000322 17 6 -0.000000056 0.000001096 0.000000032 18 6 0.000000058 -0.000000716 -0.000000648 19 6 0.000000015 -0.000000118 -0.000000346 20 6 -0.000000073 0.000001346 -0.000000035 21 6 0.000000068 -0.000000808 0.000001800 22 6 0.000000098 -0.000001715 -0.000000880 23 6 -0.000000041 0.000000689 -0.000000201 24 6 0.000000018 -0.000000351 -0.000000502 25 6 -0.000000062 0.000000445 0.000002703 26 6 0.000000148 -0.000000838 -0.000000612 27 6 0.000000010 0.000000554 -0.000000188 28 6 0.000000041 -0.000000353 -0.000000578 29 6 0.000000127 0.000000895 0.000000215 30 6 0.000000080 0.000000477 -0.000000077 31 6 -0.000000382 0.000000634 0.000000347 32 1 0.000000067 -0.000000715 -0.000001217 33 1 0.000000066 -0.000000745 0.000000799 34 1 0.000000086 -0.000001302 0.000000397 35 1 -0.000000060 0.000001097 -0.000001378 36 1 -0.000000045 0.000000872 -0.000001665 37 1 -0.000000015 0.000000364 -0.000002270 38 1 -0.000000079 0.000000921 0.000000874 39 1 -0.000000079 0.000001641 0.000000167 40 1 0.000000042 -0.000000662 -0.000000509 41 1 -0.000000129 0.000002030 0.000000067 42 1 0.000000108 -0.000001493 0.000001613 43 1 0.000000143 -0.000002162 -0.000000939 44 1 -0.000000059 0.000000763 0.000003104 45 1 0.000000083 -0.000001487 -0.000000907 46 1 -0.000000081 0.000000874 -0.000000009 47 1 0.000000004 -0.000000805 -0.000000509 48 1 -0.000000125 0.000001556 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000069 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= 2.23D-11 DEPred=-1.02D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.16264651D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 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2.24954 -0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06889 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 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0.01000 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000031 0.000004 NO Predicted change in Energy=-2.464497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751542 -1.717638 2.594850 2 9 0 -3.548871 -0.959986 1.777165 3 9 0 -6.994233 -0.946739 -1.385079 4 8 0 -0.814734 0.224297 -1.276537 5 7 0 -2.100869 2.015146 0.698626 6 7 0 1.550639 -1.061478 0.252425 7 7 0 -1.835324 2.723405 -0.423169 8 7 0 -3.641082 3.568935 0.632051 9 7 0 8.615194 1.016093 -1.665389 10 6 0 -1.510273 -0.227879 -0.142827 11 6 0 -0.881170 -1.590447 0.278623 12 6 0 -1.349897 0.812074 0.993731 13 6 0 -2.997593 -0.431980 -0.467433 14 6 0 -0.814182 -2.562940 -0.903300 15 6 0 0.483992 -1.421591 0.894129 16 6 0 -3.942754 -0.784109 0.493882 17 6 0 -3.470361 -0.264315 -1.768849 18 6 0 2.651104 -0.991345 1.079922 19 6 0 -5.287149 -0.962608 0.219585 20 6 0 -4.810695 -0.434025 -2.097286 21 6 0 -3.184516 2.525721 1.303057 22 6 0 2.406349 -1.310079 2.386937 23 6 0 -5.698087 -0.780091 -1.091633 24 6 0 3.944748 -0.575517 0.504439 25 6 0 -2.785572 3.642697 -0.415894 26 6 0 5.143230 -0.716562 1.213984 27 6 0 3.977266 -0.024040 -0.781741 28 6 0 6.345929 -0.307038 0.661199 29 6 0 5.175249 0.386894 -1.344784 30 6 0 6.365629 0.248625 -0.623038 31 6 0 7.609855 0.673017 -1.200367 32 1 0 -1.538178 -2.008884 1.046678 33 1 0 -0.293266 1.071680 1.084077 34 1 0 -1.708824 0.423958 1.946022 35 1 0 -0.148195 -2.172082 -1.673128 36 1 0 -1.807158 -2.710118 -1.334766 37 1 0 -0.434994 -3.531430 -0.568741 38 1 0 -0.996064 1.174810 -1.371572 39 1 0 -2.754140 -0.000422 -2.537232 40 1 0 -5.985245 -1.232150 1.001610 41 1 0 -5.166338 -0.301520 -3.111696 42 1 0 -3.592478 2.113123 2.214425 43 1 0 3.089854 -1.315530 3.222829 44 1 0 -2.856100 4.391318 -1.191472 45 1 0 5.145767 -1.161771 2.202962 46 1 0 3.049065 0.078197 -1.331559 47 1 0 7.270703 -0.420689 1.215332 48 1 0 5.193828 0.815829 -2.340273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742491 4.676589 0.000000 4 O 4.605645 4.266512 6.290414 0.000000 5 N 5.066121 3.480139 6.087660 2.960161 0.000000 6 N 2.560480 5.323546 8.701116 3.096115 4.795646 7 N 5.960132 4.620074 6.403872 2.831145 1.352985 8 N 7.148117 4.672356 5.975261 4.776773 2.188824 9 N 9.352003 12.795334 15.734850 9.471098 11.019105 10 C 3.850982 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124058 6.368029 2.390864 3.829408 12 C 3.657741 2.930776 6.372651 2.405411 1.448595 13 C 5.008643 2.370848 4.132818 2.418723 2.855211 14 C 3.924676 4.151251 6.406032 2.812116 5.018028 15 C 1.746906 4.154133 7.832249 3.017851 4.304752 16 C 5.227041 1.353843 3.587264 3.733065 3.357125 17 C 6.243274 3.614462 3.609800 2.744716 3.627655 18 C 2.535911 6.239137 9.955438 4.363796 5.636100 19 C 6.532820 2.334024 2.342933 4.863087 4.387354 20 C 7.389335 4.108552 2.353286 4.132157 4.599860 21 C 5.930209 3.536621 5.813605 4.191268 1.341758 22 C 1.716892 5.996585 10.135633 5.113778 5.850002 23 C 7.487781 3.589080 1.339356 4.989000 4.894727 24 C 3.983820 7.610649 11.107177 5.144341 6.580177 25 C 7.092879 5.155271 6.301989 4.038609 2.088036 26 C 4.711249 8.713728 12.414754 6.525737 7.759174 27 C 4.967387 8.004170 11.026748 4.823874 6.579779 28 C 6.084897 9.978918 13.511343 7.437219 8.760270 29 C 6.286410 9.363276 12.242406 5.992578 7.731017 30 C 6.763059 10.272246 13.434862 7.210081 8.749227 31 C 8.194838 11.664029 14.694799 8.436875 9.985272 32 H 2.779295 2.382580 6.067135 3.302695 4.078061 33 H 3.339813 3.899615 7.421166 2.561734 2.075121 34 H 3.325780 2.308590 6.396139 3.350246 2.059508 35 H 4.385394 4.993826 6.960795 2.518768 5.193364 36 H 4.793104 3.972486 5.478848 3.098239 5.152578 37 H 3.834843 4.670314 7.097228 3.840658 5.928394 38 H 5.210843 4.581345 6.362325 0.972311 2.492484 39 H 6.448016 4.490700 4.494592 2.324037 3.867823 40 H 6.939625 2.571278 2.606876 5.834841 5.071992 41 H 8.342144 5.191410 2.595903 4.751921 5.411340 42 H 5.804305 3.104367 5.821608 4.844620 2.128884 43 H 2.454333 6.803604 11.093134 6.153143 6.663978 44 H 8.041807 6.158668 6.756958 4.640957 3.128744 45 H 4.446547 8.707396 12.660958 7.039579 8.054164 46 H 4.890841 7.367140 10.095602 3.866951 5.864745 47 H 6.788565 10.847566 14.509558 8.485264 9.696733 48 H 7.106883 9.825558 12.351836 6.130600 7.992863 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966980 2.255919 0.000000 9 N 7.609353 10.661677 12.728375 0.000000 10 C 3.196919 2.982336 4.422283 10.314589 0.000000 11 C 2.488813 4.473504 5.861847 10.037638 1.558840 12 C 3.531692 2.428257 3.602863 10.315794 1.548867 13 C 4.647674 3.362928 4.198841 11.763879 1.535951 14 C 3.030258 5.405433 6.924490 10.114514 2.552522 15 C 1.295840 4.929046 6.479990 8.866221 2.545058 16 C 5.505688 4.193435 4.365672 12.868770 2.575219 17 C 5.470964 3.662058 4.526287 12.153632 2.547001 18 C 1.378657 6.015537 7.783852 6.865633 4.403982 19 C 6.838581 5.090670 4.838858 14.168399 3.864707 20 C 6.810389 4.650254 4.984071 13.510880 3.841248 21 C 6.032704 2.199830 1.321740 12.260661 3.532136 22 C 2.313047 6.492879 7.965916 7.770597 4.786522 23 C 7.377649 5.257592 5.110419 14.436949 4.329314 24 C 2.455896 6.719566 8.645090 5.390218 5.504276 25 C 6.432623 1.322165 1.354816 11.765957 4.084398 26 C 3.735006 7.950714 9.791234 4.831917 6.807999 27 C 2.834483 6.439195 8.540931 4.834573 5.528367 28 C 4.871456 8.791606 10.712815 3.509024 7.897635 29 C 4.217423 7.446932 9.579194 3.511681 6.820473 30 C 5.066254 8.568554 10.617626 2.595390 7.904903 31 C 6.467857 9.696367 11.761279 1.159592 9.225332 32 H 3.327042 4.964203 5.975466 10.936031 2.141887 33 H 2.939726 2.716234 4.201010 9.323267 2.162233 34 H 3.962183 3.304016 3.918038 10.953459 2.197182 35 H 2.797719 5.326781 7.104463 9.325316 2.824359 36 H 4.063495 5.509535 6.830677 11.073364 2.769542 37 H 3.273792 6.411324 7.882644 10.187665 3.500153 38 H 3.758198 2.000493 4.091755 9.617058 1.934364 39 H 5.238239 3.568294 4.855032 11.447933 2.707788 40 H 7.574955 5.907474 5.355566 15.011339 4.726909 41 H 7.550671 5.241565 5.596648 13.919718 4.710246 42 H 6.354462 3.227528 2.150735 12.856271 3.920779 43 H 3.355149 7.339188 8.710662 7.736959 5.802741 44 H 7.158015 2.101002 2.148895 11.966927 4.924215 45 H 4.091406 8.409922 10.102280 5.634196 7.118831 46 H 2.460314 5.628459 7.797376 5.654457 4.721687 47 H 5.835832 9.771885 11.632900 3.488633 8.887481 48 H 4.849658 7.531474 9.719564 3.493039 7.131834 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908509 3.081924 0.000000 15 C 1.506993 2.891770 3.867120 2.493729 0.000000 16 C 3.173297 3.085540 1.393360 3.860612 4.490286 17 C 3.557341 3.645110 1.394742 3.617753 4.905879 18 C 3.671235 4.389506 5.883450 4.290838 2.217207 19 C 4.450878 4.387567 2.448596 4.881533 5.828528 20 C 4.735337 4.804609 2.437983 4.682948 6.160971 21 C 4.826770 2.529445 3.452183 6.031664 5.404299 22 C 3.915530 4.533646 6.174227 4.771493 2.436466 23 C 5.073161 5.078434 2.793470 5.202552 6.524790 24 C 4.936655 5.495278 7.011507 5.345932 3.583926 25 C 5.612031 3.472841 4.080514 6.529462 6.168729 26 C 6.158894 6.674275 8.317520 6.586559 4.723120 27 C 5.213675 5.677152 6.993844 5.423906 4.118816 28 C 7.350134 7.783877 9.412270 7.668373 5.971498 29 C 6.574614 6.944564 8.260487 6.691017 5.503748 30 C 7.530689 7.903212 9.389215 7.715771 6.299608 31 C 8.911128 9.225539 10.690003 9.029068 7.717008 32 H 1.093918 2.827731 2.628507 2.152571 2.111246 33 H 2.842764 1.091800 3.461439 4.175102 2.618513 34 H 2.742820 1.089183 2.866761 4.223812 3.053027 35 H 2.164459 4.178686 3.549750 1.090386 2.748400 36 H 2.171207 4.246978 2.712806 1.092624 3.446396 37 H 2.164373 4.705783 4.022905 1.092559 2.726893 38 H 3.222265 2.418974 2.721279 3.771358 3.750369 39 H 3.737009 3.885840 2.128281 3.605506 4.927419 40 H 5.167462 5.066099 3.424094 5.669178 6.472903 41 H 5.614113 5.714880 3.422368 5.378875 7.016226 42 H 4.981461 2.865657 3.744836 6.269347 5.554728 43 H 4.951057 5.404347 7.173263 5.815709 3.496371 44 H 6.468620 4.455867 4.879391 7.253564 7.021102 45 H 6.341200 6.895793 8.601041 6.865357 4.848989 46 H 4.563311 5.029555 6.129361 4.699328 3.712499 47 H 8.288474 8.711117 10.405274 8.628048 6.867635 48 H 7.039487 7.344109 8.494935 7.041104 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623093 6.790906 0.000000 19 C 1.383653 2.782481 7.984790 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490654 4.159641 6.817185 4.214666 4.792378 22 C 6.646158 7.273231 1.367401 8.000503 8.541747 23 C 2.365390 2.384830 8.629558 1.386173 1.385123 24 C 7.890267 7.761992 1.475671 9.244398 9.134920 25 C 4.665123 4.190962 7.298579 5.279256 4.852613 26 C 9.114725 9.126651 2.510810 10.480561 10.494043 27 C 8.058017 7.516598 2.481969 9.365518 8.895336 28 C 10.301097 10.112690 3.780917 11.659901 11.493286 29 C 9.374963 8.680465 3.761655 10.664435 10.047848 30 C 10.420020 9.915779 4.270280 11.745821 11.293787 31 C 11.766753 11.134314 5.706052 13.077624 12.502002 32 H 2.754568 3.834585 4.311215 3.979140 4.803546 33 H 4.136550 4.474147 3.595192 5.461184 5.726724 34 H 2.925505 4.168573 4.664996 4.208035 5.167792 35 H 4.584875 3.832170 4.099939 5.608390 4.993962 36 H 3.407966 2.989418 5.353597 4.192867 3.844901 37 H 4.580537 4.618197 4.323670 5.546504 5.574685 38 H 4.000033 2.889819 4.899377 5.051113 4.203143 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640060 1.082384 3.408773 41 H 3.838000 2.163554 8.897074 3.398392 1.083083 42 H 3.387759 4.640430 7.064499 4.038739 5.153917 43 H 7.562218 8.310133 2.211255 8.906077 9.565529 44 H 5.550341 4.731342 8.028798 6.046950 5.284399 45 H 9.255528 9.529867 2.741096 10.621637 10.869815 46 H 7.277454 6.543045 2.667871 8.542937 7.913566 47 H 11.242517 11.149002 4.656681 12.608918 12.527322 48 H 9.698936 8.749937 4.629152 10.934650 10.085219 21 22 23 24 25 21 C 0.000000 22 C 6.866289 0.000000 23 C 4.793848 8.835339 0.000000 24 C 7.815489 2.539695 9.776173 0.000000 25 C 2.088440 7.703369 5.338578 7.996095 0.000000 26 C 8.937096 3.036214 11.083955 1.399895 9.193777 27 C 7.882816 3.763269 9.709794 1.399801 7.701609 28 C 9.963227 4.416396 12.180087 2.421224 10.007239 29 C 9.026146 4.946945 10.938710 2.420742 8.650882 30 C 10.005013 5.212044 12.116562 2.794831 9.762536 31 C 11.234683 6.624039 13.387482 4.230628 10.839709 32 H 4.831026 4.224206 4.836026 5.693069 5.969546 33 H 3.243689 3.828595 6.113498 4.583666 3.882220 34 H 2.647353 4.487309 5.156676 5.919458 4.135010 35 H 6.336109 4.873692 5.751268 4.903366 6.507538 36 H 6.022394 5.793516 4.350108 6.404968 6.493063 37 H 6.910324 4.663011 5.961831 5.391778 7.550938 38 H 3.710515 5.646015 5.099904 5.567287 3.194702 39 H 4.616757 7.252123 3.371122 7.379539 4.215848 40 H 4.696440 8.505530 2.160668 9.964090 6.000946 41 H 5.604548 9.412638 2.142998 9.806294 5.337812 42 H 1.080399 6.908980 4.871785 8.183069 3.147900 43 H 7.603187 1.079780 9.804549 2.944165 8.505583 44 H 3.132249 8.544256 5.901723 8.590524 1.080246 45 H 9.154291 2.749591 11.339718 2.161278 9.635738 46 H 7.196465 4.020896 8.792434 2.144873 6.898339 47 H 10.862810 5.081891 13.177283 3.404603 10.968166 48 H 9.294849 5.885238 11.078803 3.404178 8.681315 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398942 0.000000 31 C 3.720788 3.722478 2.454270 2.455612 1.435798 32 H 6.807297 6.140264 8.074900 7.518573 8.387757 33 H 5.724524 4.787413 6.794012 6.022703 6.923333 34 H 6.984791 6.322421 8.189272 7.630284 8.475117 35 H 6.201059 4.735830 7.148504 5.915676 7.027974 36 H 7.666700 6.401595 8.731065 7.638429 8.720961 37 H 6.497551 5.640495 7.608572 6.886968 7.780761 38 H 6.924834 5.149675 7.760986 6.221466 7.457389 39 H 8.772282 6.956589 9.650660 8.027899 9.321822 40 H 11.142436 10.192717 12.370511 11.518832 12.544969 41 H 11.187983 9.439872 12.114746 10.514006 11.810265 42 H 9.236915 8.416977 10.346093 9.618777 10.521000 43 H 2.934378 4.300236 4.263922 5.301906 5.288476 44 H 9.791115 8.146052 10.496870 8.975605 10.125479 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236318 3.322812 0.000000 34 H 9.838678 2.599358 1.779409 0.000000 35 H 8.276801 3.058763 4.259720 4.719453 0.000000 36 H 10.007188 2.497069 4.737580 4.538246 1.776550 37 H 9.099227 2.478858 4.892904 4.857136 1.774753 38 H 8.622237 4.034567 2.556320 3.475376 3.465763 39 H 10.471539 4.284495 4.507680 4.623025 3.500534 40 H 13.903421 4.514615 6.141095 4.682134 6.489133 41 H 12.955077 5.776739 6.575486 6.169379 5.545291 42 H 11.799449 4.751287 3.639656 2.544302 6.733434 43 H 6.629434 5.160916 4.660315 5.261499 5.932035 44 H 11.106848 6.907158 4.771398 5.186527 7.116388 45 H 4.584848 6.835913 5.985256 7.040310 6.638587 46 H 4.601286 5.572676 4.241872 5.787883 3.924653 47 H 2.673354 8.952496 7.710903 9.048715 8.151725 48 H 2.675251 8.048002 6.473007 8.134647 6.157102 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968866 4.807081 0.000000 39 H 3.112097 4.660623 2.414698 0.000000 40 H 5.009935 6.209506 6.026390 4.947787 0.000000 41 H 4.499213 6.267739 4.753816 2.497873 4.296041 42 H 6.248822 7.041072 4.525613 5.267649 4.288018 43 H 6.833541 5.631232 6.633630 8.310240 9.343349 44 H 7.179917 8.307796 3.719959 4.594437 6.798864 45 H 7.953368 6.666522 7.480575 9.285834 11.195875 46 H 5.599787 5.074442 4.191328 5.927648 9.422284 47 H 9.703198 8.499259 8.807789 10.712416 13.282481 48 H 7.902983 7.329435 6.275509 7.992199 11.846268 41 42 43 44 45 41 H 0.000000 42 H 6.055997 0.000000 43 H 10.455579 7.578002 0.000000 44 H 5.572001 4.163240 9.349254 0.000000 45 H 11.632933 9.331773 2.300119 10.314498 0.000000 46 H 8.414626 7.799040 4.763044 7.313933 4.292612 47 H 13.168803 11.199424 4.723376 11.467357 2.457635 48 H 10.448761 9.981353 6.318030 8.882860 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832967 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7540473409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7118730659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000004 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2401 919. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2979 209. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000153 -0.000001827 -0.000000940 2 9 0.000000192 -0.000001268 -0.000000399 3 9 -0.000000090 0.000000860 -0.000000331 4 8 -0.000000201 0.000000941 0.000000132 5 7 -0.000000048 -0.000000337 0.000001454 6 7 -0.000000085 -0.000000316 -0.000000721 7 7 0.000000212 0.000000401 0.000002101 8 7 0.000000055 -0.000000138 0.000002815 9 7 -0.000000040 0.000001075 0.000000367 10 6 0.000000113 0.000000157 -0.000000049 11 6 0.000000112 -0.000000392 -0.000000850 12 6 -0.000000077 -0.000000673 0.000000643 13 6 -0.000000015 0.000000176 0.000000131 14 6 -0.000000055 0.000000604 -0.000001558 15 6 0.000000052 -0.000000403 -0.000001113 16 6 0.000000121 -0.000000338 -0.000000522 17 6 -0.000000236 0.000001216 -0.000000135 18 6 0.000000169 -0.000000576 -0.000000608 19 6 -0.000000158 -0.000000227 -0.000000446 20 6 0.000000055 0.000001423 -0.000000066 21 6 -0.000000086 -0.000001064 0.000001823 22 6 0.000000065 -0.000001558 -0.000001008 23 6 -0.000000011 0.000000666 -0.000000031 24 6 -0.000000053 -0.000000343 -0.000000442 25 6 -0.000000050 -0.000000078 0.000002366 26 6 -0.000000071 -0.000000836 -0.000000550 27 6 -0.000000078 0.000000469 -0.000000064 28 6 0.000000125 -0.000000526 -0.000000192 29 6 -0.000000299 0.000000967 -0.000000076 30 6 -0.000000071 0.000000363 0.000000055 31 6 0.000000200 0.000000939 0.000000073 32 1 -0.000000040 -0.000000658 -0.000001191 33 1 -0.000000031 -0.000000720 0.000000765 34 1 0.000000113 -0.000001327 0.000000454 35 1 -0.000000081 0.000001078 -0.000001375 36 1 -0.000000065 0.000000872 -0.000001679 37 1 -0.000000026 0.000000344 -0.000002253 38 1 0.000000068 0.000000862 0.000000913 39 1 -0.000000085 0.000001706 0.000000215 40 1 0.000000075 -0.000000733 -0.000000489 41 1 -0.000000131 0.000002042 0.000000074 42 1 0.000000092 -0.000001546 0.000001610 43 1 0.000000142 -0.000002217 -0.000000935 44 1 -0.000000043 0.000000779 0.000003130 45 1 0.000000115 -0.000001442 -0.000000961 46 1 0.000000003 0.000000883 0.000000003 47 1 0.000000073 -0.000000819 -0.000000499 48 1 -0.000000082 0.000001538 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000000867 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 0.000000082 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= 5.00D-12 DEPred=-2.46D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.38545998D-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= 3.14411415D-03 Quartic linear search produced a step of -0.56326. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 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-0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.01000 -0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 0.00000 0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 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 0.000017 0.000004 NO Predicted change in Energy=-2.673572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.717623 2.594857 2 9 0 -3.548876 -0.960020 1.777157 3 9 0 -6.994226 -0.946756 -1.385100 4 8 0 -0.814733 0.224307 -1.276523 5 7 0 -2.100879 2.015148 0.698634 6 7 0 1.550640 -1.061472 0.252428 7 7 0 -1.835315 2.723415 -0.423151 8 7 0 -3.641088 3.568942 0.632046 9 7 0 8.615197 1.016067 -1.665411 10 6 0 -1.510276 -0.227875 -0.142819 11 6 0 -0.881169 -1.590442 0.278632 12 6 0 -1.349913 0.812075 0.993745 13 6 0 -2.997593 -0.431981 -0.467432 14 6 0 -0.814181 -2.562935 -0.903292 15 6 0 0.483994 -1.421582 0.894135 16 6 0 -3.942756 -0.784129 0.493874 17 6 0 -3.470358 -0.264300 -1.768847 18 6 0 2.651106 -0.991337 1.079924 19 6 0 -5.287148 -0.962634 0.219570 20 6 0 -4.810690 -0.434015 -2.097291 21 6 0 -3.184535 2.525722 1.303052 22 6 0 2.406353 -1.310067 2.386940 23 6 0 -5.698083 -0.780102 -1.091647 24 6 0 3.944750 -0.575514 0.504437 25 6 0 -2.785562 3.642707 -0.415886 26 6 0 5.143232 -0.716552 1.213983 27 6 0 3.977268 -0.024050 -0.781749 28 6 0 6.345931 -0.307035 0.661193 29 6 0 5.175251 0.386877 -1.344796 30 6 0 6.365631 0.248614 -0.623049 31 6 0 7.609858 0.672997 -1.200384 32 1 0 -1.538175 -2.008880 1.046687 33 1 0 -0.293282 1.071680 1.084103 34 1 0 -1.708850 0.423956 1.946030 35 1 0 -0.148197 -2.172075 -1.673121 36 1 0 -1.807158 -2.710115 -1.334755 37 1 0 -0.434990 -3.531423 -0.568734 38 1 0 -0.996055 1.174823 -1.371550 39 1 0 -2.754137 -0.000392 -2.537225 40 1 0 -5.985244 -1.232193 1.001590 41 1 0 -5.166331 -0.301498 -3.111701 42 1 0 -3.592512 2.113119 2.214411 43 1 0 3.089859 -1.315519 3.222831 44 1 0 -2.856076 4.391334 -1.191461 45 1 0 5.145769 -1.161750 2.202967 46 1 0 3.049067 0.078182 -1.331567 47 1 0 7.270705 -0.420682 1.215328 48 1 0 5.193830 0.815800 -2.340290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605638 4.266513 6.290415 0.000000 5 N 5.066120 3.480163 6.087666 2.960157 0.000000 6 N 2.560480 5.323547 8.701115 3.096112 4.795653 7 N 5.960121 4.620102 6.403895 2.831143 1.352985 8 N 7.148120 4.672395 5.975278 4.776767 2.188824 9 N 9.352004 12.795346 15.734845 9.471098 11.019128 10 C 3.850981 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124047 6.368030 2.390864 3.829409 12 C 3.657740 2.930784 6.372650 2.405411 1.448595 13 C 5.008646 2.370847 4.132818 2.418723 2.855214 14 C 3.924678 4.151229 6.406024 2.812120 5.018028 15 C 1.746906 4.154131 7.832251 3.017846 4.304754 16 C 5.227045 1.353844 3.587265 3.733065 3.357140 17 C 6.243279 3.614462 3.609800 2.744716 3.627647 18 C 2.535912 6.239143 9.955440 4.363791 5.636107 19 C 6.532826 2.334025 2.342933 4.863088 4.387368 20 C 7.389341 4.108552 2.353286 4.132157 4.599856 21 C 5.930217 3.536654 5.813606 4.191262 1.341758 22 C 1.716892 5.996592 10.135639 5.113771 5.850006 23 C 7.487788 3.589080 1.339357 4.989001 4.894732 24 C 3.983820 7.610656 11.107176 5.144337 6.580188 25 C 7.092873 5.155306 6.302016 4.038604 2.088036 26 C 4.711249 8.713735 12.414754 6.525732 7.759183 27 C 4.967388 8.004179 11.026745 4.823873 6.579798 28 C 6.084897 9.978927 13.511342 7.437216 8.760282 29 C 6.286411 9.363286 12.242401 5.992579 7.731038 30 C 6.763059 10.272256 13.434859 7.210080 8.749246 31 C 8.194839 11.664041 14.694795 8.436875 9.985292 32 H 2.779295 2.382564 6.067141 3.302696 4.078061 33 H 3.339799 3.899618 7.421166 2.561739 2.075120 34 H 3.325791 2.308594 6.396131 3.350247 2.059509 35 H 4.385396 4.993808 6.960782 2.518771 5.193365 36 H 4.793105 3.972457 5.478837 3.098247 5.152578 37 H 3.834846 4.670290 7.097221 3.840661 5.928395 38 H 5.210829 4.581354 6.362338 0.972311 2.492478 39 H 6.448020 4.490700 4.494592 2.324037 3.867807 40 H 6.939631 2.571278 2.606877 5.834842 5.072011 41 H 8.342151 5.191410 2.595902 4.751921 5.411331 42 H 5.804323 3.104396 5.821596 4.844614 2.128883 43 H 2.454333 6.803614 11.093142 6.153136 6.663983 44 H 8.041797 6.158705 6.756996 4.640952 3.128744 45 H 4.446546 8.707403 12.660961 7.039573 8.054167 46 H 4.890842 7.367149 10.095598 3.866954 5.864768 47 H 6.788565 10.847575 14.509558 8.485260 9.696744 48 H 7.106884 9.825569 12.351830 6.130603 7.992889 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966985 2.255920 0.000000 9 N 7.609353 10.661681 12.728394 0.000000 10 C 3.196922 2.982339 4.422284 10.314596 0.000000 11 C 2.488813 4.473505 5.861850 10.037638 1.558840 12 C 3.531704 2.428256 3.602863 10.315820 1.548867 13 C 4.647675 3.362941 4.198847 11.763881 1.535951 14 C 3.030257 5.405436 6.924491 10.114507 2.552522 15 C 1.295839 4.929039 6.479993 8.866221 2.545058 16 C 5.505689 4.193460 4.365699 12.868776 2.575219 17 C 5.470965 3.662063 4.526277 12.153629 2.547002 18 C 1.378657 6.015529 7.783858 6.865633 4.403984 19 C 6.838581 5.090697 4.838888 14.168402 3.864707 20 C 6.810389 4.650265 4.984066 13.510873 3.841248 21 C 6.032715 2.199831 1.321740 12.260690 3.532136 22 C 2.313047 6.492867 7.965922 7.770599 4.786523 23 C 7.377648 5.257613 5.110434 14.436947 4.329314 24 C 2.455896 6.719560 8.645098 5.390219 5.504280 25 C 6.432619 1.322165 1.354816 11.765962 4.084400 26 C 3.735007 7.950704 9.791240 4.831917 6.808001 27 C 2.834482 6.439198 8.540945 4.834573 5.528373 28 C 4.871456 8.791599 10.712824 3.509025 7.897639 29 C 4.217422 7.446937 9.579210 3.511681 6.820480 30 C 5.066254 8.568554 10.617640 2.595390 7.904909 31 C 6.467857 9.696370 11.761296 1.159592 9.225338 32 H 3.327042 4.964205 5.975472 10.936030 2.141887 33 H 2.939740 2.716230 4.201008 9.323301 2.162234 34 H 3.962203 3.304016 3.918040 10.953495 2.197181 35 H 2.797718 5.326783 7.104461 9.325309 2.824358 36 H 4.063494 5.509543 6.830678 11.073358 2.769543 37 H 3.273788 6.411326 7.882647 10.187652 3.500153 38 H 3.758188 2.000488 4.091748 9.617054 1.934365 39 H 5.238240 3.568286 4.855008 11.447926 2.707789 40 H 7.574954 5.907507 5.355607 15.011345 4.726909 41 H 7.550670 5.241571 5.596634 13.919707 4.710246 42 H 6.354480 3.227528 2.150735 12.856310 3.920777 43 H 3.355149 7.339176 8.710670 7.736961 5.802741 44 H 7.158006 2.101002 2.148895 11.966920 4.924218 45 H 4.091407 8.409906 10.102281 5.634196 7.118832 46 H 2.460312 5.628468 7.797394 5.654458 4.721695 47 H 5.835832 9.771876 11.632908 3.488633 8.887484 48 H 4.849657 7.531486 9.719585 3.493039 7.131842 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081920 0.000000 15 C 1.506993 2.891774 3.867121 2.493729 0.000000 16 C 3.173292 3.085543 1.393359 3.860596 4.490286 17 C 3.557347 3.645105 1.394742 3.617760 4.905882 18 C 3.671235 4.389519 5.883451 4.290837 2.217207 19 C 4.450874 4.387569 2.448597 4.881518 5.828529 20 C 4.735342 4.804604 2.437983 4.682950 6.160973 21 C 4.826773 2.529446 3.452183 6.031663 5.404306 22 C 3.915530 4.533653 6.174230 4.771492 2.436466 23 C 5.073162 5.078432 2.793470 5.202545 6.524791 24 C 4.936655 5.495296 7.011509 5.345929 3.583926 25 C 5.612033 3.472841 4.080526 6.529464 6.168725 26 C 6.158894 6.674289 8.317522 6.586558 4.723121 27 C 5.213674 5.677177 6.993847 5.423899 4.118816 28 C 7.350134 7.783894 9.412272 7.668370 5.971498 29 C 6.574613 6.944590 8.260489 6.691010 5.503747 30 C 7.530689 7.903236 9.389218 7.715766 6.299608 31 C 8.911128 9.225564 10.690006 9.029062 7.717008 32 H 1.093918 2.827726 2.628511 2.152571 2.111246 33 H 2.842761 1.091800 3.461438 4.175105 2.618511 34 H 2.742822 1.089183 2.866756 4.223812 3.053041 35 H 2.164460 4.178690 3.549743 1.090386 2.748401 36 H 2.171207 4.246977 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022902 1.092559 2.726893 38 H 3.222264 2.418971 2.721287 3.771363 3.750359 39 H 3.737019 3.885833 2.128281 3.605523 4.927423 40 H 5.167455 5.066102 3.424094 5.669157 6.472902 41 H 5.614120 5.714873 3.422368 5.378883 7.016230 42 H 4.981464 2.865658 3.744829 6.269344 5.554740 43 H 4.951056 5.404355 7.173267 5.815708 3.496371 44 H 6.468622 4.455867 4.879407 7.253567 7.021095 45 H 6.341201 6.895802 8.601043 6.865359 4.848990 46 H 4.563310 5.029582 6.129363 4.699319 3.712498 47 H 8.288474 8.711133 10.405276 8.628046 6.867636 48 H 7.039486 7.344138 8.494938 7.041094 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623096 6.790906 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490671 4.159625 6.817199 4.214682 4.792364 22 C 6.646163 7.273234 1.367401 8.000510 8.541750 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890271 7.761990 1.475671 9.244401 9.134918 25 C 4.665152 4.190961 7.298573 5.279290 4.852621 26 C 9.114729 9.126650 2.510810 10.480565 10.494042 27 C 8.058021 7.516596 2.481969 9.365521 8.895331 28 C 10.301102 10.112688 3.780917 11.659905 11.493283 29 C 9.374967 8.680461 3.761655 10.664437 10.047842 30 C 10.420025 9.915776 4.270280 11.745825 11.293783 31 C 11.766759 11.134310 5.706052 13.077627 12.501997 32 H 2.754564 3.834596 4.311215 3.979139 4.803556 33 H 4.136551 4.474146 3.595203 5.461185 5.726723 34 H 2.925502 4.168564 4.665020 4.208030 5.167782 35 H 4.584860 3.832170 4.099939 5.608373 4.993958 36 H 3.407944 2.989428 5.353597 4.192845 3.844905 37 H 4.580522 4.618206 4.323667 5.546489 5.574691 38 H 4.000043 2.889826 4.899363 5.051125 4.203153 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387767 4.640408 7.064523 4.038742 5.153894 43 H 7.562225 8.310136 2.211255 8.906085 9.565533 44 H 5.550374 4.731347 8.028785 6.046991 5.284414 45 H 9.255532 9.529867 2.741096 10.621641 10.869815 46 H 7.277458 6.543043 2.667871 8.542939 7.913561 47 H 11.242522 11.149000 4.656681 12.608922 12.527319 48 H 9.698941 8.749932 4.629152 10.934652 10.085212 21 22 23 24 25 21 C 0.000000 22 C 6.866303 0.000000 23 C 4.793848 8.835344 0.000000 24 C 7.815507 2.539695 9.776173 0.000000 25 C 2.088440 7.703362 5.338602 7.996091 0.000000 26 C 8.937112 3.036214 11.083956 1.399895 9.193769 27 C 7.882839 3.763270 9.709792 1.399801 7.701612 28 C 9.963247 4.416396 12.180087 2.421224 10.007234 29 C 9.026172 4.946946 10.938708 2.420743 8.650887 30 C 10.005037 5.212045 12.116561 2.794831 9.762537 31 C 11.234710 6.624040 13.387480 4.230629 10.839713 32 H 4.831029 4.224206 4.836032 5.693069 5.969551 33 H 3.243689 3.828594 6.113498 4.583686 3.882216 34 H 2.647355 4.487330 5.156667 5.919486 4.135011 35 H 6.336107 4.873693 5.751255 4.903364 6.507536 36 H 6.022391 5.793516 4.350098 6.404966 6.493069 37 H 6.910325 4.663009 5.961825 5.391772 7.550940 38 H 3.710508 5.645999 5.099916 5.567276 3.194695 39 H 4.616732 7.252124 3.371122 7.379536 4.215831 40 H 4.696464 8.505537 2.160668 9.964094 6.000988 41 H 5.604528 9.412641 2.142998 9.806290 5.337812 42 H 1.080399 6.909005 4.871773 8.183097 3.147900 43 H 7.603204 1.079780 9.804556 2.944166 8.505577 44 H 3.132249 8.544243 5.901756 8.590511 1.080246 45 H 9.154303 2.749590 11.339720 2.161278 9.635725 46 H 7.196489 4.020897 8.792431 2.144873 6.898348 47 H 10.862828 5.081890 13.177283 3.404603 10.968158 48 H 9.294879 5.885240 11.078799 3.404178 8.681326 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074900 7.518573 8.387756 33 H 5.724538 4.787445 6.794032 6.022737 6.923362 34 H 6.984817 6.322454 8.189301 7.630319 8.475150 35 H 6.201059 4.735823 7.148503 5.915669 7.027969 36 H 7.666699 6.401589 8.731063 7.638423 8.720957 37 H 6.497548 5.640483 7.608567 6.886955 7.780750 38 H 6.924820 5.149670 7.760974 6.221463 7.457382 39 H 8.772279 6.956584 9.650655 8.027893 9.321816 40 H 11.142440 10.192720 12.370516 11.518836 12.544974 41 H 11.187980 9.439865 12.114741 10.513997 11.810257 42 H 9.236943 8.417008 10.346124 9.618812 10.521035 43 H 2.934377 4.300238 4.263923 5.301908 5.288477 44 H 9.791097 8.146047 10.496854 8.975601 10.125469 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236350 3.322802 0.000000 34 H 9.838713 2.599354 1.779409 0.000000 35 H 8.276795 3.058763 4.259728 4.719457 0.000000 36 H 10.007182 2.497068 4.737581 4.538240 1.776550 37 H 9.099215 2.478858 4.892904 4.857137 1.774753 38 H 8.622231 4.034567 2.556318 3.475373 3.465767 39 H 10.471532 4.284509 4.507678 4.623016 3.500544 40 H 13.903426 4.514610 6.141097 4.682131 6.489112 41 H 12.955068 5.776752 6.575484 6.169368 5.545290 42 H 11.799486 4.751290 3.639658 2.544304 6.733432 43 H 6.629436 5.160916 4.660314 5.261521 5.932035 44 H 11.106840 6.907164 4.771394 5.186528 7.116386 45 H 4.584848 6.835914 5.985261 7.040332 6.638591 46 H 4.601286 5.572675 4.241910 5.787916 3.924642 47 H 2.673354 8.952496 7.710919 9.048743 8.151726 48 H 2.675252 8.048001 6.473047 8.134683 6.157091 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968877 4.807084 0.000000 39 H 3.112122 4.660642 2.414700 0.000000 40 H 5.009907 6.209485 6.026403 4.947787 0.000000 41 H 4.499224 6.267750 4.753825 2.497873 4.296042 42 H 6.248812 7.041072 4.525606 5.267622 4.288031 43 H 6.833540 5.631230 6.633614 8.310240 9.343359 44 H 7.179927 8.307799 3.719954 4.594424 6.798913 45 H 7.953371 6.666524 7.480558 9.285832 11.195880 46 H 5.599779 5.074427 4.191328 5.927643 9.422286 47 H 9.703197 8.499254 8.807775 10.712411 13.282486 48 H 7.902975 7.329418 6.275510 7.992191 11.846271 41 42 43 44 45 41 H 0.000000 42 H 6.055968 0.000000 43 H 10.455582 7.578031 0.000000 44 H 5.572008 4.163240 9.349240 0.000000 45 H 11.632933 9.331798 2.300116 10.314475 0.000000 46 H 8.414618 7.799070 4.763046 7.313934 4.292612 47 H 13.168799 11.199456 4.723376 11.467337 2.457635 48 H 10.448749 9.981390 6.318032 8.882862 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7531132202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7109389894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000118 -0.000001796 -0.000001146 2 9 0.000000059 -0.000001237 -0.000000488 3 9 -0.000000052 0.000000869 -0.000000291 4 8 -0.000000075 0.000000823 0.000000233 5 7 0.000000034 -0.000000502 0.000001547 6 7 -0.000000042 -0.000000148 -0.000000685 7 7 0.000000045 0.000000270 0.000001955 8 7 -0.000000019 -0.000000499 0.000002534 9 7 -0.000000096 0.000001082 0.000000385 10 6 0.000000015 0.000000060 -0.000000025 11 6 0.000000008 -0.000000197 -0.000000898 12 6 0.000000031 -0.000000671 0.000000678 13 6 -0.000000030 0.000000283 -0.000000119 14 6 -0.000000028 0.000000572 -0.000001600 15 6 0.000000036 -0.000000621 -0.000000909 16 6 0.000000058 -0.000000342 -0.000000246 17 6 -0.000000084 0.000001147 0.000000021 18 6 0.000000087 -0.000000814 -0.000000727 19 6 0.000000051 -0.000000206 -0.000000316 20 6 -0.000000044 0.000001399 -0.000000037 21 6 0.000000002 -0.000000881 0.000001864 22 6 0.000000073 -0.000001504 -0.000000868 23 6 -0.000000089 0.000000701 -0.000000250 24 6 0.000000019 -0.000000349 -0.000000467 25 6 -0.000000021 0.000000338 0.000002675 26 6 0.000000070 -0.000000792 -0.000000591 27 6 -0.000000048 0.000000519 -0.000000135 28 6 0.000000039 -0.000000478 -0.000000309 29 6 -0.000000124 0.000000901 0.000000063 30 6 -0.000000093 0.000000369 -0.000000003 31 6 0.000000102 0.000000889 0.000000155 32 1 0.000000053 -0.000000685 -0.000001245 33 1 0.000000014 -0.000000722 0.000000790 34 1 0.000000092 -0.000001305 0.000000403 35 1 -0.000000063 0.000001102 -0.000001377 36 1 -0.000000049 0.000000874 -0.000001668 37 1 -0.000000020 0.000000361 -0.000002260 38 1 -0.000000043 0.000000901 0.000000872 39 1 -0.000000105 0.000001681 0.000000192 40 1 0.000000031 -0.000000714 -0.000000508 41 1 -0.000000136 0.000002048 0.000000071 42 1 0.000000085 -0.000001517 0.000001616 43 1 0.000000147 -0.000002145 -0.000000924 44 1 -0.000000037 0.000000763 0.000003103 45 1 0.000000095 -0.000001461 -0.000000924 46 1 -0.000000042 0.000000881 -0.000000002 47 1 0.000000064 -0.000000807 -0.000000512 48 1 -0.000000088 0.000001557 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000861 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 0.000000041 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= -3.59D-11 DEPred=-2.67D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.73190553D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 0.00000 0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82996 -0.00000 0.00000 0.00001 0.00001 -2.82995 D6 -0.74461 -0.00000 0.00000 0.00001 0.00001 -0.74460 D7 1.37091 0.00000 0.00000 0.00001 0.00001 1.37092 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03266 -0.00000 0.00000 -0.00001 -0.00001 -1.03267 D11 1.05084 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D86 -3.12285 0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13061 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93289 -0.00000 0.00000 -0.00001 -0.00001 -2.93290 D90 0.21054 -0.00000 0.00000 -0.00001 -0.00001 0.21053 D91 0.22428 -0.00000 0.00000 -0.00001 -0.00001 0.22428 D92 -2.91547 -0.00000 0.00000 -0.00001 -0.00001 -2.91548 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 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0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000018 0.000004 NO Predicted change in Energy=-8.757382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717608 2.594866 2 9 0 -3.548884 -0.960046 1.777149 3 9 0 -6.994218 -0.946771 -1.385125 4 8 0 -0.814730 0.224317 -1.276508 5 7 0 -2.100890 2.015150 0.698646 6 7 0 1.550640 -1.061467 0.252433 7 7 0 -1.835305 2.723426 -0.423128 8 7 0 -3.641098 3.568943 0.632043 9 7 0 8.615199 1.016040 -1.665436 10 6 0 -1.510278 -0.227871 -0.142809 11 6 0 -0.881168 -1.590436 0.278641 12 6 0 -1.349926 0.812076 0.993760 13 6 0 -2.997593 -0.431981 -0.467431 14 6 0 -0.814179 -2.562929 -0.903283 15 6 0 0.483995 -1.421573 0.894142 16 6 0 -3.942758 -0.784144 0.493867 17 6 0 -3.470352 -0.264288 -1.768847 18 6 0 2.651108 -0.991329 1.079926 19 6 0 -5.287148 -0.962655 0.219554 20 6 0 -4.810681 -0.434007 -2.097299 21 6 0 -3.184558 2.525717 1.303048 22 6 0 2.406356 -1.310053 2.386944 23 6 0 -5.698078 -0.780111 -1.091663 24 6 0 3.944751 -0.575512 0.504435 25 6 0 -2.785553 3.642718 -0.415873 26 6 0 5.143234 -0.716541 1.213982 27 6 0 3.977269 -0.024063 -0.781757 28 6 0 6.345933 -0.307032 0.661187 29 6 0 5.175253 0.386857 -1.344810 30 6 0 6.365633 0.248602 -0.623062 31 6 0 7.609860 0.672977 -1.200404 32 1 0 -1.538173 -2.008876 1.046697 33 1 0 -0.293297 1.071681 1.084130 34 1 0 -1.708873 0.423953 1.946040 35 1 0 -0.148198 -2.172068 -1.673114 36 1 0 -1.807157 -2.710112 -1.334745 37 1 0 -0.434985 -3.531416 -0.568726 38 1 0 -0.996047 1.174835 -1.371529 39 1 0 -2.754129 -0.000368 -2.537218 40 1 0 -5.985246 -1.232227 1.001567 41 1 0 -5.166318 -0.301482 -3.111709 42 1 0 -3.592551 2.113105 2.214396 43 1 0 3.089864 -1.315503 3.222834 44 1 0 -2.856053 4.391352 -1.191442 45 1 0 5.145772 -1.161727 2.202971 46 1 0 3.049068 0.078164 -1.331577 47 1 0 7.270708 -0.420672 1.215322 48 1 0 5.193831 0.815769 -2.340309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605631 4.266513 6.290415 0.000000 5 N 5.066116 3.480179 6.087672 2.960156 0.000000 6 N 2.560480 5.323551 8.701113 3.096107 4.795660 7 N 5.960107 4.620124 6.403919 2.831144 1.352985 8 N 7.148121 4.672420 5.975287 4.776760 2.188824 9 N 9.352005 12.795360 15.734838 9.471096 11.019150 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124040 6.368029 2.390864 3.829410 12 C 3.657736 2.930790 6.372650 2.405412 1.448595 13 C 5.008649 2.370848 4.132818 2.418723 2.855217 14 C 3.924680 4.151212 6.406014 2.812123 5.018028 15 C 1.746907 4.154134 7.832252 3.017841 4.304755 16 C 5.227051 1.353844 3.587265 3.733065 3.357151 17 C 6.243282 3.614462 3.609800 2.744715 3.627643 18 C 2.535912 6.239151 9.955440 4.363785 5.636113 19 C 6.532834 2.334025 2.342934 4.863088 4.387379 20 C 7.389347 4.108552 2.353286 4.132156 4.599854 21 C 5.930222 3.536672 5.813601 4.191256 1.341758 22 C 1.716892 5.996602 10.135644 5.113763 5.850007 23 C 7.487795 3.589080 1.339357 4.989000 4.894738 24 C 3.983820 7.610666 11.107175 5.144332 6.580199 25 C 7.092864 5.155333 6.302041 4.038601 2.088036 26 C 4.711249 8.713746 12.414754 6.525726 7.759190 27 C 4.967388 8.004190 11.026739 4.823871 6.579818 28 C 6.084898 9.978939 13.511340 7.437210 8.760294 29 C 6.286412 9.363298 12.242394 5.992577 7.731061 30 C 6.763060 10.272269 13.434853 7.210077 8.749264 31 C 8.194840 11.664054 14.694789 8.436872 9.985313 32 H 2.779296 2.382555 6.067146 3.302696 4.078061 33 H 3.339784 3.899620 7.421167 2.561743 2.075120 34 H 3.325797 2.308596 6.396126 3.350248 2.059509 35 H 4.385399 4.993794 6.960768 2.518774 5.193365 36 H 4.793107 3.972434 5.478824 3.098254 5.152578 37 H 3.834850 4.670272 7.097214 3.840663 5.928395 38 H 5.210816 4.581361 6.362347 0.972311 2.492475 39 H 6.448021 4.490700 4.494592 2.324035 3.867797 40 H 6.939640 2.571278 2.606878 5.834842 5.072026 41 H 8.342156 5.191410 2.595902 4.751920 5.411326 42 H 5.804336 3.104408 5.821575 4.844606 2.128883 43 H 2.454333 6.803626 11.093149 6.153128 6.663985 44 H 8.041785 6.158735 6.757032 4.640950 3.128744 45 H 4.446547 8.707413 12.660964 7.039565 8.054169 46 H 4.890842 7.367159 10.095591 3.866954 5.864792 47 H 6.788565 10.847587 14.509556 8.485254 9.696753 48 H 7.106885 9.825581 12.351820 6.130603 7.992916 6 7 8 9 10 6 N 0.000000 7 N 5.123126 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609353 10.661685 12.728415 0.000000 10 C 3.196923 2.982344 4.422283 10.314601 0.000000 11 C 2.488813 4.473507 5.861851 10.037637 1.558840 12 C 3.531715 2.428256 3.602864 10.315845 1.548867 13 C 4.647675 3.362956 4.198849 11.763882 1.535951 14 C 3.030254 5.405442 6.924489 10.114498 2.552522 15 C 1.295839 4.929034 6.479996 8.866221 2.545058 16 C 5.505690 4.193482 4.365714 12.868782 2.575219 17 C 5.470963 3.662073 4.526266 12.153620 2.547002 18 C 1.378657 6.015520 7.783864 6.865633 4.403985 19 C 6.838581 5.090723 4.838905 14.168404 3.864707 20 C 6.810386 4.650280 4.984059 13.510862 3.841248 21 C 6.032726 2.199831 1.321740 12.260721 3.532132 22 C 2.313047 6.492853 7.965926 7.770600 4.786522 23 C 7.377646 5.257635 5.110440 14.436941 4.329314 24 C 2.455896 6.719555 8.645108 5.390219 5.504282 25 C 6.432617 1.322165 1.354816 11.765968 4.084403 26 C 3.735007 7.950692 9.791247 4.831918 6.808003 27 C 2.834481 6.439202 8.540963 4.834573 5.528378 28 C 4.871457 8.791591 10.712835 3.509025 7.897641 29 C 4.217421 7.446944 9.579231 3.511681 6.820485 30 C 5.066254 8.568554 10.617657 2.595390 7.904913 31 C 6.467857 9.696372 11.761316 1.159592 9.225343 32 H 3.327041 4.964208 5.975475 10.936029 2.141887 33 H 2.939753 2.716225 4.201008 9.323332 2.162234 34 H 3.962222 3.304016 3.918041 10.953529 2.197181 35 H 2.797716 5.326787 7.104456 9.325300 2.824358 36 H 4.063492 5.509553 6.830675 11.073350 2.769543 37 H 3.273783 6.411330 7.882646 10.187638 3.500153 38 H 3.758179 2.000488 4.091741 9.617050 1.934366 39 H 5.238236 3.568287 4.854988 11.447913 2.707789 40 H 7.574955 5.907535 5.355633 15.011350 4.726909 41 H 7.550666 5.241583 5.596620 13.919691 4.710246 42 H 6.354496 3.227528 2.150735 12.856353 3.920771 43 H 3.355150 7.339160 8.710675 7.736964 5.802741 44 H 7.157999 2.101002 2.148895 11.966914 4.924222 45 H 4.091408 8.409890 10.102284 5.634197 7.118832 46 H 2.460311 5.628480 7.797414 5.654458 4.721701 47 H 5.835833 9.771865 11.632917 3.488634 8.887486 48 H 4.849656 7.531500 9.719610 3.493039 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860584 4.490287 17 C 3.557351 3.645101 1.394742 3.617762 4.905882 18 C 3.671235 4.389530 5.883453 4.290835 2.217207 19 C 4.450871 4.387571 2.448597 4.881505 5.828530 20 C 4.735345 4.804601 2.437983 4.682949 6.160974 21 C 4.826772 2.529446 3.452177 6.031659 5.404312 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073162 5.078432 2.793470 5.202537 6.524793 24 C 4.936654 5.495311 7.011510 5.345925 3.583926 25 C 5.612035 3.472841 4.080538 6.529467 6.168722 26 C 6.158895 6.674301 8.317523 6.586557 4.723121 27 C 5.213673 5.677200 6.993847 5.423891 4.118815 28 C 7.350134 7.783910 9.412273 7.668367 5.971498 29 C 6.574612 6.944615 8.260490 6.691000 5.503746 30 C 7.530688 7.903257 9.389218 7.715759 6.299608 31 C 8.911127 9.225588 10.690007 9.029054 7.717008 32 H 1.093918 2.827721 2.628515 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175107 2.618511 34 H 2.742823 1.089183 2.866752 4.223811 3.053052 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222264 2.418970 2.721293 3.771367 3.750350 39 H 3.737026 3.885828 2.128282 3.605533 4.927424 40 H 5.167451 5.066105 3.424094 5.669141 6.472903 41 H 5.614124 5.714870 3.422368 5.378885 7.016231 42 H 4.981462 2.865658 3.744814 6.269335 5.554750 43 H 4.951056 5.404359 7.173270 5.815709 3.496371 44 H 6.468625 4.455866 4.879422 7.253572 7.021089 45 H 6.341202 6.895809 8.601045 6.865362 4.848991 46 H 4.563309 5.029609 6.129364 4.699307 3.712497 47 H 8.288474 8.711147 10.405277 8.628044 6.867636 48 H 7.039484 7.344167 8.494938 7.041081 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790904 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490677 4.159609 6.817213 4.214687 4.792349 22 C 6.646170 7.273234 1.367401 8.000517 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761986 1.475671 9.244404 9.134913 25 C 4.665175 4.190965 7.298568 5.279319 4.852631 26 C 9.114735 9.126646 2.510810 10.480569 10.494038 27 C 8.058025 7.516590 2.481969 9.365522 8.895323 28 C 10.301107 10.112683 3.780918 11.659908 11.493277 29 C 9.374972 8.680454 3.761655 10.664438 10.047832 30 C 10.420030 9.915770 4.270280 11.745827 11.293774 31 C 11.766764 11.134303 5.706053 13.077629 12.501987 32 H 2.754564 3.834605 4.311216 3.979141 4.803565 33 H 4.136552 4.474145 3.595212 5.461187 5.726722 34 H 2.925500 4.168558 4.665041 4.208026 5.167776 35 H 4.584847 3.832166 4.099938 5.608358 4.993950 36 H 3.407926 2.989434 5.353595 4.192826 3.844906 37 H 4.580510 4.618211 4.323664 5.546477 5.574692 38 H 4.000051 2.889831 4.899351 5.051134 4.203160 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387760 4.640383 7.064546 4.038732 5.153866 43 H 7.562233 8.310136 2.211255 8.906094 9.565535 44 H 5.550402 4.731358 8.028773 6.047026 5.284434 45 H 9.255538 9.529865 2.741096 10.621647 10.869814 46 H 7.277462 6.543036 2.667870 8.542939 7.913552 47 H 11.242528 11.148995 4.656681 12.608927 12.527314 48 H 9.698945 8.749923 4.629152 10.934652 10.085200 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793842 8.835349 0.000000 24 C 7.815526 2.539695 9.776172 0.000000 25 C 2.088440 7.703352 5.338625 7.996088 0.000000 26 C 8.937130 3.036214 11.083956 1.399896 9.193760 27 C 7.882864 3.763271 9.709788 1.399801 7.701618 28 C 9.963268 4.416397 12.180086 2.421225 10.007228 29 C 9.026201 4.946947 10.938702 2.420743 8.650895 30 C 10.005064 5.212046 12.116557 2.794831 9.762539 31 C 11.234739 6.624042 13.387475 4.230629 10.839717 32 H 4.831029 4.224207 4.836037 5.693069 5.969555 33 H 3.243691 3.828591 6.113498 4.583704 3.882213 34 H 2.647357 4.487347 5.156662 5.919512 4.135012 35 H 6.336103 4.873693 5.751243 4.903360 6.507536 36 H 6.022382 5.793516 4.350087 6.404963 6.493076 37 H 6.910322 4.663010 5.961819 5.391766 7.550943 38 H 3.710501 5.645984 5.099925 5.567265 3.194692 39 H 4.616711 7.252121 3.371122 7.379529 4.215824 40 H 4.696476 8.505546 2.160668 9.964099 6.001022 41 H 5.604508 9.412641 2.142998 9.806283 5.337817 42 H 1.080399 6.909028 4.871752 8.183126 3.147900 43 H 7.603217 1.079780 9.804562 2.944166 8.505567 44 H 3.132249 8.544227 5.901787 8.590499 1.080246 45 H 9.154316 2.749590 11.339723 2.161278 9.635712 46 H 7.196517 4.020898 8.792426 2.144873 6.898359 47 H 10.862849 5.081891 13.177282 3.404603 10.968150 48 H 9.294911 5.885241 11.078791 3.404178 8.681340 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074901 7.518572 8.387756 33 H 5.724550 4.787476 6.794050 6.022771 6.923389 34 H 6.984841 6.322484 8.189328 7.630351 8.475181 35 H 6.201059 4.735813 7.148500 5.915658 7.027962 36 H 7.666699 6.401581 8.731061 7.638414 8.720950 37 H 6.497545 5.640470 7.608561 6.886940 7.780739 38 H 6.924806 5.149666 7.760962 6.221460 7.457375 39 H 8.772272 6.956574 9.650646 8.027881 9.321805 40 H 11.142447 10.192724 12.370523 11.518839 12.544979 41 H 11.187974 9.439853 12.114731 10.513983 11.810244 42 H 9.236973 8.417042 10.346158 9.618849 10.521073 43 H 2.934378 4.300239 4.263924 5.301911 5.288479 44 H 9.791079 8.146043 10.496838 8.975599 10.125460 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236380 3.322793 0.000000 34 H 9.838745 2.599349 1.779409 0.000000 35 H 8.276787 3.058763 4.259736 4.719460 0.000000 36 H 10.007175 2.497068 4.737582 4.538234 1.776550 37 H 9.099202 2.478859 4.892904 4.857137 1.774753 38 H 8.622226 4.034567 2.556317 3.475372 3.465770 39 H 10.471520 4.284519 4.507676 4.623009 3.500548 40 H 13.903431 4.514608 6.141099 4.682129 6.489095 41 H 12.955053 5.776762 6.575483 6.169361 5.545285 42 H 11.799527 4.751286 3.639662 2.544306 6.733424 43 H 6.629439 5.160916 4.660309 5.261538 5.932036 44 H 11.106833 6.907170 4.771390 5.186528 7.116387 45 H 4.584848 6.835916 5.985264 7.040351 6.638594 46 H 4.601286 5.572674 4.241948 5.787948 3.924627 47 H 2.673355 8.952497 7.710934 9.048768 8.151724 48 H 2.675252 8.048000 6.473087 8.134718 6.157076 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807087 0.000000 39 H 3.112139 4.660654 2.414702 0.000000 40 H 5.009883 6.209468 6.026412 4.947787 0.000000 41 H 4.499230 6.267755 4.753831 2.497873 4.296042 42 H 6.248796 7.041066 4.525598 5.267595 4.288029 43 H 6.833540 5.631230 6.633598 8.310237 9.343371 44 H 7.179938 8.307804 3.719951 4.594422 6.798954 45 H 7.953373 6.666526 7.480542 9.285827 11.195888 46 H 5.599769 5.074410 4.191329 5.927633 9.422288 47 H 9.703196 8.499250 8.807762 10.712402 13.282493 48 H 7.902963 7.329399 6.275512 7.992178 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055937 0.000000 43 H 10.455583 7.578058 0.000000 44 H 5.572023 4.163240 9.349222 0.000000 45 H 11.632930 9.331824 2.300114 10.314452 0.000000 46 H 8.414605 7.799103 4.763048 7.313938 4.292613 47 H 13.168790 11.199490 4.723376 11.467318 2.457634 48 H 10.448732 9.981429 6.318035 8.882867 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7524130447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7102388366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 814 241. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000065 -0.000001872 -0.000001097 2 9 0.000000065 -0.000001178 -0.000000352 3 9 0.000000019 0.000000911 -0.000000228 4 8 0.000000078 0.000000846 0.000000291 5 7 -0.000000022 -0.000000455 0.000001395 6 7 0.000000374 -0.000000042 -0.000000614 7 7 -0.000000119 0.000000308 0.000001642 8 7 0.000000075 -0.000000589 0.000002621 9 7 0.000000000 0.000001148 0.000000375 10 6 0.000000005 0.000000053 -0.000000133 11 6 -0.000000077 -0.000000118 -0.000001111 12 6 0.000000095 -0.000000715 0.000000681 13 6 0.000000054 0.000000366 -0.000000211 14 6 -0.000000008 0.000000540 -0.000001652 15 6 0.000000056 -0.000000633 -0.000000729 16 6 -0.000000176 -0.000000437 -0.000000135 17 6 -0.000000115 0.000001126 -0.000000049 18 6 -0.000000072 -0.000000852 -0.000000863 19 6 0.000000026 -0.000000124 -0.000000394 20 6 -0.000000175 0.000001317 0.000000069 21 6 -0.000000016 -0.000000717 0.000002134 22 6 0.000000176 -0.000001473 -0.000001006 23 6 -0.000000001 0.000000732 -0.000000375 24 6 0.000000033 -0.000000361 -0.000000483 25 6 0.000000095 0.000000158 0.000002653 26 6 -0.000000083 -0.000000817 -0.000000709 27 6 -0.000000032 0.000000492 0.000000011 28 6 -0.000000023 -0.000000483 -0.000000340 29 6 -0.000000095 0.000000887 0.000000169 30 6 0.000000032 0.000000477 -0.000000151 31 6 -0.000000195 0.000000758 0.000000280 32 1 0.000000027 -0.000000755 -0.000001165 33 1 0.000000107 -0.000000725 0.000000781 34 1 0.000000042 -0.000001352 0.000000492 35 1 -0.000000053 0.000001125 -0.000001357 36 1 -0.000000055 0.000000877 -0.000001655 37 1 -0.000000016 0.000000380 -0.000002256 38 1 -0.000000119 0.000000885 0.000000937 39 1 -0.000000117 0.000001623 0.000000183 40 1 0.000000040 -0.000000670 -0.000000516 41 1 -0.000000100 0.000002029 0.000000108 42 1 0.000000098 -0.000001456 0.000001648 43 1 0.000000098 -0.000002128 -0.000000951 44 1 -0.000000086 0.000000736 0.000003087 45 1 0.000000108 -0.000001486 -0.000000939 46 1 -0.000000016 0.000000894 0.000000011 47 1 0.000000090 -0.000000818 -0.000000515 48 1 -0.000000089 0.000001588 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000000864 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 0.000000090 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= 1.14D-11 DEPred=-8.76D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.75137388D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 -0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84781 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 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D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000041 0.000004 NO Predicted change in Energy=-5.259453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751541 -1.717640 2.594846 2 9 0 -3.548865 -0.959984 1.777165 3 9 0 -6.994235 -0.946751 -1.385071 4 8 0 -0.814737 0.224300 -1.276543 5 7 0 -2.100871 2.015149 0.698621 6 7 0 1.550640 -1.061473 0.252423 7 7 0 -1.835341 2.723400 -0.423183 8 7 0 -3.641081 3.568941 0.632059 9 7 0 8.615203 1.016082 -1.665381 10 6 0 -1.510274 -0.227876 -0.142833 11 6 0 -0.881170 -1.590443 0.278618 12 6 0 -1.349896 0.812079 0.993725 13 6 0 -2.997594 -0.431979 -0.467434 14 6 0 -0.814180 -2.562937 -0.903305 15 6 0 0.483993 -1.421587 0.894125 16 6 0 -3.942752 -0.784110 0.493883 17 6 0 -3.470366 -0.264317 -1.768850 18 6 0 2.651104 -0.991343 1.079921 19 6 0 -5.287147 -0.962612 0.219590 20 6 0 -4.810700 -0.434031 -2.097283 21 6 0 -3.184507 2.525732 1.303066 22 6 0 2.406347 -1.310076 2.386936 23 6 0 -5.698089 -0.780098 -1.091628 24 6 0 3.944749 -0.575516 0.504441 25 6 0 -2.785587 3.642693 -0.415900 26 6 0 5.143231 -0.716571 1.213984 27 6 0 3.977269 -0.024031 -0.781736 28 6 0 6.345931 -0.307050 0.661201 29 6 0 5.175254 0.386902 -1.344776 30 6 0 6.365634 0.248621 -0.623032 31 6 0 7.609862 0.673010 -1.200359 32 1 0 -1.538178 -2.008880 1.046673 33 1 0 -0.293265 1.071686 1.084065 34 1 0 -1.708818 0.423963 1.946018 35 1 0 -0.148192 -2.172080 -1.673131 36 1 0 -1.807157 -2.710113 -1.334772 37 1 0 -0.434995 -3.531426 -0.568745 38 1 0 -0.996072 1.174813 -1.371581 39 1 0 -2.754148 -0.000424 -2.537235 40 1 0 -5.985240 -1.232156 1.001617 41 1 0 -5.166346 -0.301529 -3.111693 42 1 0 -3.592456 2.113141 2.214444 43 1 0 3.089851 -1.315529 3.222829 44 1 0 -2.856127 4.391308 -1.191483 45 1 0 5.145766 -1.161787 2.202959 46 1 0 3.049068 0.078215 -1.331552 47 1 0 7.270706 -0.420710 1.215333 48 1 0 5.193834 0.815842 -2.340263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442537 0.000000 3 F 8.742485 4.676589 0.000000 4 O 4.605650 4.266512 6.290416 0.000000 5 N 5.066126 3.480138 6.087662 2.960161 0.000000 6 N 2.560480 5.323542 8.701116 3.096120 4.795646 7 N 5.960141 4.620067 6.403860 2.831141 1.352985 8 N 7.148118 4.672359 5.975277 4.776778 2.188824 9 N 9.352003 12.795332 15.734860 9.471108 11.019114 10 C 3.850985 2.894517 5.668665 1.404826 2.467389 11 C 2.836694 3.124056 6.368027 2.390864 3.829408 12 C 3.657745 2.930777 6.372653 2.405410 1.448595 13 C 5.008642 2.370848 4.132818 2.418724 2.855211 14 C 3.924674 4.151250 6.406030 2.812116 5.018028 15 C 1.746906 4.154128 7.832247 3.017854 4.304753 16 C 5.227036 1.353843 3.587264 3.733066 3.357125 17 C 6.243274 3.614462 3.609800 2.744718 3.627656 18 C 2.535911 6.239131 9.955438 4.363802 5.636102 19 C 6.532813 2.334025 2.342933 4.863088 4.387355 20 C 7.389333 4.108553 2.353285 4.132159 4.599862 21 C 5.930208 3.536629 5.813626 4.191275 1.341758 22 C 1.716892 5.996578 10.135629 5.113783 5.850004 23 C 7.487776 3.589080 1.339356 4.989002 4.894729 24 C 3.983820 7.610644 11.107179 5.144348 6.580180 25 C 7.092886 5.155266 6.301984 4.038610 2.088036 26 C 4.711248 8.713722 12.414754 6.525744 7.759182 27 C 4.967387 8.004167 11.026755 4.823880 6.579779 28 C 6.084896 9.978913 13.511346 7.437228 8.760278 29 C 6.286410 9.363273 12.242414 5.992586 7.731019 30 C 6.763058 10.272242 13.434869 7.210089 8.749233 31 C 8.194837 11.664027 14.694808 8.436884 9.985279 32 H 2.779293 2.382576 6.067129 3.302695 4.078060 33 H 3.339822 3.899616 7.421167 2.561731 2.075122 34 H 3.325779 2.308592 6.396142 3.350246 2.059509 35 H 4.385392 4.993827 6.960798 2.518769 5.193365 36 H 4.793103 3.972488 5.478846 3.098236 5.152577 37 H 3.834839 4.670311 7.097222 3.840659 5.928394 38 H 5.210851 4.581344 6.362324 0.972311 2.492484 39 H 6.448018 4.490700 4.494592 2.324039 3.867825 40 H 6.939617 2.571279 2.606876 5.834842 5.071993 41 H 8.342142 5.191410 2.595903 4.751923 5.411342 42 H 5.804299 3.104386 5.821644 4.844629 2.128884 43 H 2.454333 6.803596 11.093129 6.153148 6.663980 44 H 8.041815 6.158660 6.756944 4.640955 3.128744 45 H 4.446545 8.707390 12.660956 7.039586 8.054173 46 H 4.890841 7.367137 10.095610 3.866957 5.864741 47 H 6.788563 10.847561 14.509560 8.485273 9.696744 48 H 7.106884 9.825557 12.351848 6.130607 7.992864 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.966981 2.255920 0.000000 9 N 7.609353 10.661700 12.728386 0.000000 10 C 3.196921 2.982330 4.422287 10.314595 0.000000 11 C 2.488814 4.473501 5.861849 10.037639 1.558840 12 C 3.531690 2.428257 3.602863 10.315797 1.548868 13 C 4.647676 3.362916 4.198848 11.763886 1.535951 14 C 3.030260 5.405427 6.924495 10.114515 2.552523 15 C 1.295840 4.929049 6.479991 8.866222 2.545059 16 C 5.505687 4.193425 4.365679 12.868774 2.575219 17 C 5.470968 3.662045 4.526298 12.153645 2.547002 18 C 1.378656 6.015548 7.783853 6.865632 4.403984 19 C 6.838580 5.090659 4.838868 14.168404 3.864707 20 C 6.810393 4.650241 4.984085 13.510893 3.841248 21 C 6.032703 2.199831 1.321740 12.260663 3.532143 22 C 2.313047 6.492889 7.965914 7.770597 4.786523 23 C 7.377650 5.257579 5.110433 14.436959 4.329314 24 C 2.455896 6.719581 8.645093 5.390218 5.504279 25 C 6.432627 1.322165 1.354816 11.765981 4.084396 26 C 3.735005 7.950734 9.791240 4.831917 6.808002 27 C 2.834484 6.439205 8.540932 4.834573 5.528370 28 C 4.871455 8.791628 10.712823 3.509025 7.897639 29 C 4.217423 7.446945 9.579197 3.511681 6.820477 30 C 5.066254 8.568573 10.617632 2.595390 7.904907 31 C 6.467857 9.696389 11.761288 1.159592 9.225337 32 H 3.327042 4.964197 5.975467 10.936031 2.141886 33 H 2.939724 2.716239 4.201008 9.323269 2.162233 34 H 3.962178 3.304017 3.918037 10.953457 2.197183 35 H 2.797720 5.326778 7.104470 9.325317 2.824360 36 H 4.063496 5.509524 6.830683 11.073365 2.769541 37 H 3.273794 6.411319 7.882648 10.187665 3.500153 38 H 3.758205 2.000488 4.091759 9.617075 1.934363 39 H 5.238245 3.568283 4.855044 11.447950 2.707789 40 H 7.574953 5.907465 5.355576 15.011342 4.726909 41 H 7.550675 5.241553 5.596665 13.919735 4.710247 42 H 6.354458 3.227529 2.150735 12.856263 3.920790 43 H 3.355149 7.339200 8.710659 7.736958 5.802742 44 H 7.158022 2.101002 2.148895 11.966960 4.924211 45 H 4.091404 8.409943 10.102286 5.634196 7.118833 46 H 2.460316 5.628463 7.797374 5.654458 4.721689 47 H 5.835831 9.771911 11.632910 3.488633 8.887485 48 H 4.849659 7.531485 9.719567 3.493040 7.131838 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529343 0.000000 14 C 1.532049 3.908509 3.081925 0.000000 15 C 1.506994 2.891770 3.867120 2.493730 0.000000 16 C 3.173295 3.085541 1.393360 3.860612 4.490283 17 C 3.557340 3.645111 1.394742 3.617753 4.905880 18 C 3.671235 4.389506 5.883451 4.290838 2.217206 19 C 4.450875 4.387568 2.448596 4.881532 5.828525 20 C 4.735336 4.804611 2.437983 4.682947 6.160971 21 C 4.826774 2.529445 3.452196 6.031672 5.404299 22 C 3.915530 4.533646 6.174226 4.771493 2.436466 23 C 5.073159 5.078435 2.793470 5.202551 6.524788 24 C 4.936655 5.495278 7.011510 5.345933 3.583926 25 C 5.612029 3.472841 4.080508 6.529460 6.168732 26 C 6.158893 6.674277 8.317523 6.586556 4.723119 27 C 5.213677 5.677150 6.993849 5.423911 4.118817 28 C 7.350133 7.783880 9.412274 7.668371 5.971497 29 C 6.574615 6.944562 8.260493 6.691021 5.503748 30 C 7.530690 7.903214 9.389221 7.715772 6.299608 31 C 8.911129 9.225541 10.690010 9.029069 7.717008 32 H 1.093918 2.827731 2.628504 2.152571 2.111245 33 H 2.842764 1.091800 3.461438 4.175102 2.618514 34 H 2.742819 1.089183 2.866764 4.223812 3.053024 35 H 2.164459 4.178686 3.549753 1.090386 2.748400 36 H 2.171207 4.246978 2.712805 1.092624 3.446396 37 H 2.164373 4.705783 4.022904 1.092559 2.726893 38 H 3.222266 2.418975 2.721277 3.771357 3.750375 39 H 3.737009 3.885841 2.128281 3.605506 4.927423 40 H 5.167459 5.066100 3.424095 5.669177 6.472898 41 H 5.614111 5.714881 3.422368 5.378875 7.016227 42 H 4.981468 2.865657 3.744859 6.269360 5.554726 43 H 4.951056 5.404348 7.173262 5.815709 3.496370 44 H 6.468617 4.455867 4.879381 7.253559 7.021105 45 H 6.341197 6.895797 8.601043 6.865352 4.848986 46 H 4.563314 5.029549 6.129366 4.699337 3.712501 47 H 8.288473 8.711122 10.405278 8.628044 6.867634 48 H 7.039490 7.344106 8.494942 7.041110 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623091 6.790910 0.000000 19 C 1.383653 2.782481 7.984787 0.000000 20 C 2.755001 1.390384 8.129191 2.423695 0.000000 21 C 3.490668 4.159658 6.817181 4.214684 4.792398 22 C 6.646153 7.273233 1.367401 8.000498 8.541747 23 C 2.365390 2.384829 8.629558 1.386173 1.385122 24 C 7.890266 7.761998 1.475671 9.244397 9.134926 25 C 4.665117 4.190957 7.298588 5.279250 4.852608 26 C 9.114724 9.126657 2.510810 10.480559 10.494048 27 C 8.058018 7.516608 2.481969 9.365521 8.895345 28 C 10.301097 10.112698 3.780917 11.659901 11.493293 29 C 9.374965 8.680476 3.761655 10.664439 10.047859 30 C 10.420022 9.915790 4.270279 11.745824 11.293798 31 C 11.766756 11.134326 5.706052 13.077628 12.502015 32 H 2.754563 3.834582 4.311215 3.979134 4.803541 33 H 4.136551 4.474147 3.595193 5.461185 5.726725 34 H 2.925508 4.168575 4.664991 4.208038 5.167795 35 H 4.584877 3.832174 4.099939 5.608392 4.993966 36 H 3.407967 2.989416 5.353598 4.192867 3.844899 37 H 4.580534 4.618196 4.323671 5.546499 5.574682 38 H 4.000032 2.889817 4.899387 5.051111 4.203142 39 H 3.348824 1.083062 6.578943 3.865485 2.147319 40 H 2.151812 3.864815 8.640056 1.082384 3.408772 41 H 3.838000 2.163553 8.897079 3.398392 1.083083 42 H 3.387787 4.640457 7.064489 4.038772 5.153949 43 H 7.562213 8.310135 2.211255 8.906070 9.565528 44 H 5.550330 4.731330 8.028811 6.046937 5.284385 45 H 9.255525 9.529871 2.741095 10.621633 10.869817 46 H 7.277456 6.543055 2.667870 8.542941 7.913577 47 H 11.242517 11.149010 4.656681 12.608918 12.527329 48 H 9.698940 8.749949 4.629152 10.934656 10.085233 21 22 23 24 25 21 C 0.000000 22 C 6.866283 0.000000 23 C 4.793868 8.835336 0.000000 24 C 7.815486 2.539694 9.776176 0.000000 25 C 2.088440 7.703375 5.338572 7.996108 0.000000 26 C 8.937095 3.036214 11.083956 1.399895 9.193794 27 C 7.882812 3.763268 9.709800 1.399801 7.701618 28 C 9.963227 4.416395 12.180091 2.421224 10.007260 29 C 9.026143 4.946944 10.938718 2.420742 8.650895 30 C 10.005012 5.212043 12.116569 2.794831 9.762554 31 C 11.234684 6.624038 13.387491 4.230628 10.839731 32 H 4.831029 4.224205 4.836020 5.693069 5.969541 33 H 3.243685 3.828599 6.113499 4.583666 3.882221 34 H 2.647352 4.487303 5.156679 5.919453 4.135010 35 H 6.336118 4.873691 5.751271 4.903366 6.507539 36 H 6.022405 5.793516 4.350107 6.404969 6.493057 37 H 6.910330 4.663011 5.961826 5.391779 7.550936 38 H 3.710521 5.646023 5.099903 5.567299 3.194702 39 H 4.616772 7.252128 3.371122 7.379549 4.215845 40 H 4.696456 8.505523 2.160668 9.964088 6.000940 41 H 5.604568 9.412639 2.142998 9.806301 5.337808 42 H 1.080399 6.908966 4.871820 8.183058 3.147900 43 H 7.603179 1.079780 9.804545 2.944164 8.505591 44 H 3.132249 8.544267 5.901709 8.590542 1.080246 45 H 9.154291 2.749591 11.339717 2.161278 9.635757 46 H 7.196458 4.020895 8.792441 2.144873 6.898342 47 H 10.862812 5.081890 13.177286 3.404603 10.968190 48 H 9.294846 5.885237 11.078813 3.404178 8.681326 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518575 8.387757 33 H 5.724528 4.787407 6.794016 6.022698 6.923333 34 H 6.984788 6.322414 8.189269 7.630278 8.475112 35 H 6.201056 4.735835 7.148502 5.915681 7.027975 36 H 7.666697 6.401599 8.731063 7.638433 8.720962 37 H 6.497548 5.640502 7.608570 6.886974 7.780762 38 H 6.924848 5.149686 7.761001 6.221478 7.457404 39 H 8.772291 6.956602 9.650671 8.027913 9.321835 40 H 11.142432 10.192718 12.370509 11.518834 12.544970 41 H 11.187990 9.439884 12.114755 10.514021 11.810278 42 H 9.236904 8.416966 10.346083 9.618767 10.520991 43 H 2.934378 4.300234 4.263921 5.301904 5.288474 44 H 9.791140 8.146067 10.496898 8.975625 10.125505 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236319 3.322814 0.000000 34 H 9.838674 2.599359 1.779410 0.000000 35 H 8.276802 3.058763 4.259717 4.719453 0.000000 36 H 10.007189 2.497070 4.737578 4.538247 1.776550 37 H 9.099227 2.478857 4.892904 4.857135 1.774753 38 H 8.622252 4.034567 2.556320 3.475376 3.465764 39 H 10.471554 4.284492 4.507680 4.623027 3.500538 40 H 13.903423 4.514609 6.141097 4.682137 6.489134 41 H 12.955093 5.776734 6.575487 6.169382 5.545295 42 H 11.799440 4.751295 3.639649 2.544300 6.733447 43 H 6.629433 5.160915 4.660320 5.261493 5.932034 44 H 11.106878 6.907152 4.771401 5.186526 7.116386 45 H 4.584848 6.835910 5.985263 7.040308 6.638581 46 H 4.601286 5.572679 4.241861 5.787875 3.924662 47 H 2.673354 8.952495 7.710909 9.048714 8.151722 48 H 2.675252 8.048004 6.473000 8.134641 6.157108 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968861 4.807082 0.000000 39 H 3.112093 4.660623 2.414697 0.000000 40 H 5.009935 6.209501 6.026389 4.947787 0.000000 41 H 4.499209 6.267736 4.753815 2.497873 4.296041 42 H 6.248840 7.041082 4.525620 5.267672 4.288051 43 H 6.833540 5.631231 6.633639 8.310244 9.343341 44 H 7.179906 8.307792 3.719957 4.594427 6.798852 45 H 7.953363 6.666515 7.480589 9.285841 11.195868 46 H 5.599795 5.074453 4.191335 5.927661 9.422286 47 H 9.703195 8.499253 8.807805 10.712427 13.282478 48 H 7.902990 7.329443 6.275520 7.992215 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.056029 0.000000 43 H 10.455580 7.577984 0.000000 44 H 5.571987 4.163240 9.349267 0.000000 45 H 11.632937 9.331763 2.300120 10.314523 0.000000 46 H 8.414639 7.799029 4.763042 7.313940 4.292612 47 H 13.168812 11.199415 4.723376 11.467389 2.457635 48 H 10.448778 9.981344 6.318027 8.882878 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832969 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7536187084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7114444600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2396 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2245 2120. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000154 -0.000001449 -0.000000890 2 9 0.000000147 -0.000001252 -0.000000408 3 9 -0.000000166 0.000000876 -0.000000360 4 8 -0.000000341 0.000000724 0.000000146 5 7 0.000000191 -0.000000543 0.000001826 6 7 -0.000000440 -0.000000398 -0.000000782 7 7 -0.000000085 0.000000270 0.000002300 8 7 0.000000072 -0.000000097 0.000002587 9 7 -0.000000116 0.000001123 0.000000410 10 6 0.000000119 0.000000191 0.000000044 11 6 0.000000163 -0.000000436 -0.000000715 12 6 -0.000000003 -0.000000699 0.000000610 13 6 -0.000000070 0.000000138 0.000000178 14 6 -0.000000049 0.000000685 -0.000001528 15 6 0.000000056 -0.000000543 -0.000001399 16 6 0.000000264 -0.000000210 -0.000000668 17 6 -0.000000126 0.000001196 -0.000000006 18 6 0.000000157 -0.000000312 -0.000000435 19 6 -0.000000184 -0.000000229 -0.000000450 20 6 0.000000088 0.000001423 -0.000000134 21 6 -0.000000049 -0.000001103 0.000001403 22 6 0.000000091 -0.000001992 -0.000000910 23 6 -0.000000008 0.000000613 0.000000132 24 6 -0.000000060 -0.000000298 -0.000000474 25 6 -0.000000196 0.000000306 0.000002473 26 6 0.000000122 -0.000000874 -0.000000536 27 6 -0.000000020 0.000000524 -0.000000161 28 6 0.000000169 -0.000000389 -0.000000483 29 6 -0.000000053 0.000000946 -0.000000006 30 6 -0.000000043 0.000000376 0.000000164 31 6 0.000000073 0.000000787 0.000000104 32 1 0.000000032 -0.000000677 -0.000001211 33 1 0.000000013 -0.000000768 0.000000828 34 1 0.000000119 -0.000001291 0.000000338 35 1 -0.000000073 0.000001052 -0.000001407 36 1 -0.000000047 0.000000862 -0.000001683 37 1 -0.000000009 0.000000329 -0.000002285 38 1 0.000000036 0.000000907 0.000000841 39 1 -0.000000012 0.000001752 0.000000195 40 1 0.000000088 -0.000000726 -0.000000491 41 1 -0.000000150 0.000002058 0.000000038 42 1 0.000000103 -0.000001582 0.000001596 43 1 0.000000163 -0.000002242 -0.000000921 44 1 -0.000000028 0.000000817 0.000003175 45 1 0.000000100 -0.000001442 -0.000000902 46 1 -0.000000080 0.000000870 -0.000000033 47 1 -0.000000007 -0.000000793 -0.000000502 48 1 -0.000000102 0.000001521 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000107 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= 4.50D-11 DEPred=-5.26D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.25029981D-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= 3.14411414D-03 Quartic linear search produced a step of -0.73482. Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92694 0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84781 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85645 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 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0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.01000 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01219 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.636039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717627 2.594857 2 9 0 -3.548877 -0.960033 1.777156 3 9 0 -6.994227 -0.946757 -1.385101 4 8 0 -0.814734 0.224306 -1.276520 5 7 0 -2.100878 2.015149 0.698634 6 7 0 1.550639 -1.061471 0.252429 7 7 0 -1.835304 2.723417 -0.423148 8 7 0 -3.641084 3.568944 0.632036 9 7 0 8.615196 1.016070 -1.665413 10 6 0 -1.510277 -0.227876 -0.142816 11 6 0 -0.881170 -1.590442 0.278634 12 6 0 -1.349915 0.812074 0.993748 13 6 0 -2.997595 -0.431982 -0.467431 14 6 0 -0.814183 -2.562935 -0.903290 15 6 0 0.483994 -1.421582 0.894135 16 6 0 -3.942756 -0.784137 0.493874 17 6 0 -3.470360 -0.264294 -1.768845 18 6 0 2.651107 -0.991337 1.079923 19 6 0 -5.287149 -0.962642 0.219570 20 6 0 -4.810691 -0.434009 -2.097289 21 6 0 -3.184538 2.525723 1.303044 22 6 0 2.406354 -1.310070 2.386939 23 6 0 -5.698084 -0.780103 -1.091646 24 6 0 3.944749 -0.575514 0.504436 25 6 0 -2.785550 3.642710 -0.415890 26 6 0 5.143231 -0.716547 1.213984 27 6 0 3.977267 -0.024054 -0.781751 28 6 0 6.345930 -0.307030 0.661194 29 6 0 5.175250 0.386874 -1.344799 30 6 0 6.365630 0.248615 -0.623050 31 6 0 7.609857 0.673000 -1.200386 32 1 0 -1.538174 -2.008881 1.046690 33 1 0 -0.293285 1.071676 1.084109 34 1 0 -1.708857 0.423956 1.946032 35 1 0 -0.148202 -2.172075 -1.673121 36 1 0 -1.807161 -2.710118 -1.334750 37 1 0 -0.434988 -3.531423 -0.568733 38 1 0 -0.996049 1.174825 -1.371542 39 1 0 -2.754139 -0.000381 -2.537221 40 1 0 -5.985244 -1.232205 1.001588 41 1 0 -5.166333 -0.301487 -3.111698 42 1 0 -3.592522 2.113119 2.214400 43 1 0 3.089861 -1.315524 3.222829 44 1 0 -2.856058 4.391338 -1.191463 45 1 0 5.145768 -1.161742 2.202969 46 1 0 3.049067 0.078176 -1.331570 47 1 0 7.270704 -0.420673 1.215329 48 1 0 5.193829 0.815795 -2.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742501 4.676589 0.000000 4 O 4.605638 4.266513 6.290415 0.000000 5 N 5.066123 3.480175 6.087669 2.960155 0.000000 6 N 2.560481 5.323547 8.701115 3.096110 4.795651 7 N 5.960119 4.620116 6.403906 2.831141 1.352985 8 N 7.148126 4.672412 5.975280 4.776761 2.188824 9 N 9.352004 12.795348 15.734845 9.471098 11.019125 10 C 3.850982 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124043 6.368030 2.390864 3.829410 12 C 3.657742 2.930789 6.372649 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924677 4.151222 6.406022 2.812120 5.018028 15 C 1.746906 4.154130 7.832252 3.017845 4.304754 16 C 5.227046 1.353844 3.587265 3.733066 3.357148 17 C 6.243282 3.614463 3.609800 2.744716 3.627643 18 C 2.535912 6.239143 9.955440 4.363790 5.636107 19 C 6.532827 2.334025 2.342933 4.863088 4.387375 20 C 7.389344 4.108553 2.353285 4.132156 4.599853 21 C 5.930224 3.536668 5.813603 4.191257 1.341758 22 C 1.716892 5.996594 10.135640 5.113771 5.850008 23 C 7.487790 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610657 11.107177 5.144336 6.580186 25 C 7.092874 5.155323 6.302027 4.038599 2.088036 26 C 4.711248 8.713736 12.414754 6.525731 7.759179 27 C 4.967388 8.004181 11.026745 4.823873 6.579798 28 C 6.084896 9.978927 13.511342 7.437215 8.760279 29 C 6.286411 9.363288 12.242401 5.992579 7.731037 30 C 6.763059 10.272258 13.434859 7.210079 8.749243 31 C 8.194839 11.664043 14.694795 8.436875 9.985290 32 H 2.779294 2.382559 6.067143 3.302696 4.078063 33 H 3.339797 3.899620 7.421166 2.561741 2.075120 34 H 3.325798 2.308596 6.396127 3.350248 2.059509 35 H 4.385398 4.993801 6.960777 2.518769 5.193362 36 H 4.793103 3.972447 5.478835 3.098250 5.152579 37 H 3.834844 4.670283 7.097222 3.840660 5.928395 38 H 5.210824 4.581359 6.362345 0.972311 2.492473 39 H 6.448022 4.490700 4.494592 2.324036 3.867799 40 H 6.939632 2.571278 2.606877 5.834842 5.072021 41 H 8.342153 5.191410 2.595902 4.751921 5.411326 42 H 5.804334 3.104408 5.821584 4.844609 2.128884 43 H 2.454333 6.803616 11.093144 6.153136 6.663986 44 H 8.041796 6.158723 6.757012 4.640947 3.128744 45 H 4.446546 8.707403 12.660962 7.039571 8.054163 46 H 4.890842 7.367151 10.095598 3.866955 5.864770 47 H 6.788564 10.847575 14.509558 8.485259 9.696739 48 H 7.106885 9.825572 12.351830 6.130603 7.992889 6 7 8 9 10 6 N 0.000000 7 N 5.123123 0.000000 8 N 6.966982 2.255920 0.000000 9 N 7.609353 10.661670 12.728387 0.000000 10 C 3.196922 2.982341 4.422282 10.314597 0.000000 11 C 2.488814 4.473505 5.861850 10.037639 1.558840 12 C 3.531705 2.428256 3.602863 10.315822 1.548867 13 C 4.647675 3.362948 4.198847 11.763882 1.535951 14 C 3.030258 5.405436 6.924489 10.114509 2.552522 15 C 1.295839 4.929036 6.479994 8.866221 2.545058 16 C 5.505689 4.193473 4.365708 12.868777 2.575219 17 C 5.470966 3.662065 4.526267 12.153629 2.547002 18 C 1.378657 6.015522 7.783857 6.865633 4.403985 19 C 6.838581 5.090712 4.838898 14.168403 3.864707 20 C 6.810390 4.650270 4.984058 13.510873 3.841248 21 C 6.032716 2.199831 1.321740 12.260689 3.532134 22 C 2.313047 6.492863 7.965926 7.770599 4.786523 23 C 7.377648 5.257624 5.110435 14.436947 4.329314 24 C 2.455896 6.719551 8.645096 5.390219 5.504280 25 C 6.432613 1.322165 1.354816 11.765949 4.084401 26 C 3.735007 7.950692 9.791235 4.831918 6.808001 27 C 2.834482 6.439190 8.540943 4.834573 5.528375 28 C 4.871456 8.791587 10.712818 3.509025 7.897639 29 C 4.217422 7.446928 9.579206 3.511681 6.820481 30 C 5.066254 8.568543 10.617634 2.595390 7.904909 31 C 6.467857 9.696359 11.761290 1.159592 9.225339 32 H 3.327042 4.964207 5.975475 10.936030 2.141888 33 H 2.939739 2.716228 4.201009 9.323304 2.162234 34 H 3.962209 3.304017 3.918040 10.953502 2.197182 35 H 2.797721 5.326779 7.104454 9.325314 2.824356 36 H 4.063496 5.509547 6.830677 11.073362 2.769544 37 H 3.273787 6.411325 7.882646 10.187651 3.500153 38 H 3.758181 2.000484 4.091741 9.617047 1.934365 39 H 5.238241 3.568282 4.854992 11.447926 2.707789 40 H 7.574954 5.907523 5.355623 15.011345 4.726909 41 H 7.550672 5.241574 5.596621 13.919707 4.710246 42 H 6.354484 3.227528 2.150735 12.856315 3.920774 43 H 3.355149 7.339172 8.710675 7.736961 5.802743 44 H 7.157998 2.101002 2.148894 11.966901 4.924219 45 H 4.091407 8.409894 10.102277 5.634196 7.118831 46 H 2.460312 5.628464 7.797392 5.654458 4.721697 47 H 5.835833 9.771862 11.632901 3.488634 8.887484 48 H 4.849656 7.531479 9.719581 3.493040 7.131844 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867122 2.493730 0.000000 16 C 3.173290 3.085545 1.393359 3.860591 4.490285 17 C 3.557350 3.645102 1.394742 3.617763 4.905883 18 C 3.671235 4.389521 5.883452 4.290837 2.217207 19 C 4.450873 4.387570 2.448597 4.881514 5.828529 20 C 4.735344 4.804602 2.437983 4.682952 6.160975 21 C 4.826773 2.529446 3.452180 6.031661 5.404309 22 C 3.915530 4.533656 6.174231 4.771492 2.436466 23 C 5.073163 5.078431 2.793470 5.202544 6.524792 24 C 4.936655 5.495298 7.011509 5.345930 3.583926 25 C 5.612033 3.472841 4.080531 6.529463 6.168723 26 C 6.158894 6.674289 8.317522 6.586560 4.723121 27 C 5.213674 5.677181 6.993848 5.423900 4.118815 28 C 7.350135 7.783895 9.412272 7.668373 5.971498 29 C 6.574613 6.944594 8.260490 6.691010 5.503747 30 C 7.530689 7.903238 9.389218 7.715768 6.299608 31 C 8.911128 9.225567 10.690007 9.029064 7.717008 32 H 1.093918 2.827725 2.628513 2.152571 2.111245 33 H 2.842758 1.091800 3.461438 4.175104 2.618509 34 H 2.742824 1.089183 2.866754 4.223813 3.053047 35 H 2.164460 4.178689 3.549739 1.090386 2.748403 36 H 2.171207 4.246977 2.712799 1.092624 3.446396 37 H 2.164373 4.705783 4.022903 1.092559 2.726892 38 H 3.222263 2.418968 2.721292 3.771364 3.750353 39 H 3.737023 3.885829 2.128281 3.605530 4.927426 40 H 5.167453 5.066104 3.424094 5.669152 6.472901 41 H 5.614123 5.714870 3.422368 5.378887 7.016232 42 H 4.981465 2.865658 3.744822 6.269342 5.554745 43 H 4.951056 5.404359 7.173268 5.815707 3.496371 44 H 6.468622 4.455867 4.879413 7.253566 7.021091 45 H 6.341201 6.895801 8.601043 6.865363 4.848990 46 H 4.563311 5.029588 6.129365 4.699318 3.712498 47 H 8.288475 8.711133 10.405276 8.628049 6.867636 48 H 7.039486 7.344143 8.494939 7.041094 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790907 0.000000 19 C 1.383654 2.782481 7.984793 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490677 4.159614 6.817202 4.214686 4.792354 22 C 6.646164 7.273235 1.367401 8.000511 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890271 7.761991 1.475671 9.244401 9.134919 25 C 4.665166 4.190959 7.298567 5.279306 4.852622 26 C 9.114729 9.126650 2.510810 10.480565 10.494042 27 C 8.058022 7.516596 2.481969 9.365521 8.895331 28 C 10.301102 10.112688 3.780917 11.659905 11.493283 29 C 9.374968 8.680462 3.761655 10.664438 10.047842 30 C 10.420026 9.915777 4.270280 11.745825 11.293783 31 C 11.766760 11.134310 5.706052 13.077628 12.501997 32 H 2.754563 3.834601 4.311215 3.979140 4.803561 33 H 4.136552 4.474145 3.595203 5.461186 5.726722 34 H 2.925501 4.168560 4.665027 4.208028 5.167778 35 H 4.584854 3.832169 4.099942 5.608367 4.993956 36 H 3.407938 2.989435 5.353597 4.192839 3.844910 37 H 4.580519 4.618211 4.323665 5.546487 5.574696 38 H 4.000049 2.889832 4.899355 5.051132 4.203160 39 H 3.348824 1.083062 6.578937 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387767 4.640394 7.064530 4.038739 5.153878 43 H 7.562227 8.310138 2.211255 8.906087 9.565535 44 H 5.550389 4.731348 8.028777 6.047009 5.284419 45 H 9.255532 9.529868 2.741096 10.621642 10.869816 46 H 7.277460 6.543043 2.667871 8.542940 7.913561 47 H 11.242522 11.149000 4.656681 12.608923 12.527320 48 H 9.698942 8.749932 4.629152 10.934652 10.085211 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793844 8.835346 0.000000 24 C 7.815509 2.539695 9.776173 0.000000 25 C 2.088440 7.703359 5.338612 7.996083 0.000000 26 C 8.937113 3.036213 11.083956 1.399895 9.193758 27 C 7.882841 3.763270 9.709793 1.399801 7.701604 28 C 9.963246 4.416396 12.180087 2.421224 10.007222 29 C 9.026173 4.946946 10.938708 2.420743 8.650877 30 C 10.005037 5.212044 12.116561 2.794831 9.762525 31 C 11.234710 6.624040 13.387480 4.230629 10.839700 32 H 4.831032 4.224205 4.836034 5.693069 5.969554 33 H 3.243691 3.828594 6.113498 4.583687 3.882216 34 H 2.647356 4.487338 5.156664 5.919493 4.135012 35 H 6.336103 4.873695 5.751251 4.903368 6.507531 36 H 6.022388 5.793515 4.350097 6.404968 6.493071 37 H 6.910325 4.663007 5.961826 5.391771 7.550939 38 H 3.710502 5.645992 5.099923 5.567267 3.194690 39 H 4.616717 7.252126 3.371122 7.379537 4.215821 40 H 4.696473 8.505538 2.160668 9.964094 6.001007 41 H 5.604514 9.412642 2.142998 9.806291 5.337809 42 H 1.080399 6.909016 4.871762 8.183103 3.147900 43 H 7.603212 1.079780 9.804558 2.944165 8.505576 44 H 3.132249 8.544238 5.901769 8.590499 1.080246 45 H 9.154303 2.749589 11.339721 2.161278 9.635714 46 H 7.196492 4.020898 8.792431 2.144873 6.898342 47 H 10.862828 5.081889 13.177283 3.404603 10.968145 48 H 9.294880 5.885240 11.078799 3.404178 8.681317 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518573 8.387756 33 H 5.724536 4.787449 6.794031 6.022742 6.923364 34 H 6.984823 6.322462 8.189307 7.630326 8.475156 35 H 6.201065 4.735825 7.148509 5.915671 7.027973 36 H 7.666702 6.401591 8.731067 7.638425 8.720960 37 H 6.497548 5.640480 7.608567 6.886952 7.780749 38 H 6.924810 5.149664 7.760964 6.221456 7.457374 39 H 8.772279 6.956585 9.650655 8.027892 9.321816 40 H 11.142440 10.192721 12.370517 11.518836 12.544975 41 H 11.187981 9.439865 12.114741 10.513997 11.810257 42 H 9.236949 8.417015 10.346130 9.618817 10.521041 43 H 2.934376 4.300238 4.263921 5.301909 5.288477 44 H 9.791082 8.146035 10.496837 8.975586 10.125452 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236353 3.322798 0.000000 34 H 9.838719 2.599355 1.779409 0.000000 35 H 8.276800 3.058763 4.259729 4.719459 0.000000 36 H 10.007186 2.497067 4.737581 4.538239 1.776550 37 H 9.099214 2.478859 4.892902 4.857139 1.774753 38 H 8.622223 4.034567 2.556314 3.475371 3.465765 39 H 10.471532 4.284514 4.507676 4.623011 3.500547 40 H 13.903427 4.514609 6.141098 4.682129 6.489105 41 H 12.955067 5.776757 6.575483 6.169363 5.545290 42 H 11.799491 4.751292 3.639660 2.544305 6.733427 43 H 6.629436 5.160914 4.660314 5.261530 5.932037 44 H 11.106822 6.907167 4.771393 5.186528 7.116380 45 H 4.584848 6.835914 5.985257 7.040337 6.638597 46 H 4.601286 5.572675 4.241917 5.787925 3.924642 47 H 2.673354 8.952496 7.710918 9.048748 8.151732 48 H 2.675252 8.048001 6.473054 8.134691 6.157092 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807084 0.000000 39 H 3.112134 4.660650 2.414704 0.000000 40 H 5.009898 6.209480 6.026410 4.947787 0.000000 41 H 4.499232 6.267757 4.753831 2.497873 4.296042 42 H 6.248808 7.041072 4.525599 5.267606 4.288033 43 H 6.833539 5.631227 6.633607 8.310242 9.343361 44 H 7.179930 8.307798 3.719949 4.594415 6.798936 45 H 7.953374 6.666526 7.480547 9.285833 11.195880 46 H 5.599780 5.074422 4.191324 5.927644 9.422287 47 H 9.703201 8.499255 8.807765 10.712412 13.282486 48 H 7.902977 7.329414 6.275505 7.992191 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055949 0.000000 43 H 10.455584 7.578045 0.000000 44 H 5.572009 4.163240 9.349236 0.000000 45 H 11.632934 9.331804 2.300113 10.314460 0.000000 46 H 8.414618 7.799077 4.763048 7.313925 4.292612 47 H 13.168799 11.199461 4.723374 11.467319 2.457634 48 H 10.448748 9.981395 6.318033 8.882848 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528925014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107182834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3414 3124. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2382 719. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000001793 -0.000001248 2 9 0.000000054 -0.000001233 -0.000000535 3 9 -0.000000055 0.000000874 -0.000000287 4 8 -0.000000024 0.000000834 0.000000291 5 7 -0.000000088 -0.000000492 0.000001473 6 7 -0.000000142 -0.000000193 -0.000000751 7 7 0.000000030 0.000000212 0.000002119 8 7 -0.000000115 -0.000000482 0.000002627 9 7 -0.000000099 0.000001067 0.000000376 10 6 -0.000000006 0.000000040 -0.000000006 11 6 -0.000000005 -0.000000211 -0.000000851 12 6 0.000000068 -0.000000605 0.000000731 13 6 -0.000000075 0.000000351 -0.000000139 14 6 -0.000000001 0.000000555 -0.000001603 15 6 -0.000000085 -0.000000632 -0.000000861 16 6 0.000000090 -0.000000278 -0.000000266 17 6 0.000000008 0.000001082 0.000000109 18 6 0.000000154 -0.000000876 -0.000000670 19 6 0.000000125 -0.000000217 -0.000000254 20 6 -0.000000031 0.000001399 -0.000000063 21 6 0.000000195 -0.000000964 0.000001896 22 6 0.000000023 -0.000001447 -0.000000743 23 6 -0.000000167 0.000000682 -0.000000254 24 6 0.000000048 -0.000000335 -0.000000468 25 6 0.000000031 0.000000313 0.000002540 26 6 0.000000154 -0.000000827 -0.000000569 27 6 -0.000000030 0.000000594 -0.000000185 28 6 0.000000050 -0.000000466 -0.000000312 29 6 -0.000000089 0.000000894 0.000000057 30 6 -0.000000102 0.000000365 -0.000000023 31 6 0.000000081 0.000000891 0.000000177 32 1 0.000000056 -0.000000684 -0.000001299 33 1 -0.000000025 -0.000000685 0.000000832 34 1 0.000000102 -0.000001343 0.000000322 35 1 -0.000000058 0.000001090 -0.000001370 36 1 -0.000000037 0.000000882 -0.000001671 37 1 -0.000000031 0.000000360 -0.000002265 38 1 -0.000000109 0.000000908 0.000000760 39 1 -0.000000102 0.000001699 0.000000194 40 1 0.000000017 -0.000000717 -0.000000516 41 1 -0.000000148 0.000002056 0.000000050 42 1 0.000000078 -0.000001504 0.000001574 43 1 0.000000150 -0.000002119 -0.000000923 44 1 -0.000000038 0.000000802 0.000003089 45 1 0.000000091 -0.000001463 -0.000000927 46 1 -0.000000068 0.000000876 -0.000000012 47 1 0.000000050 -0.000000808 -0.000000526 48 1 -0.000000089 0.000001545 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000067 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= -8.37D-11 DEPred=-5.64D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.59133854D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82995 -0.00000 0.00000 0.00000 0.00000 -2.82995 D6 -0.74460 -0.00000 0.00000 0.00000 0.00000 -0.74460 D7 1.37092 -0.00000 0.00000 0.00000 0.00000 1.37092 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 -0.00000 0.00000 0.00000 0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 -0.00001 -0.00001 -1.03267 D11 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0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 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 0.000020 0.000004 NO Predicted change in Energy=-1.035646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717598 2.594867 2 9 0 -3.548886 -0.960048 1.777148 3 9 0 -6.994216 -0.946780 -1.385131 4 8 0 -0.814732 0.224323 -1.276506 5 7 0 -2.100895 2.015152 0.698650 6 7 0 1.550642 -1.061463 0.252433 7 7 0 -1.835311 2.723430 -0.423123 8 7 0 -3.641107 3.568942 0.632048 9 7 0 8.615205 1.016023 -1.665442 10 6 0 -1.510279 -0.227867 -0.142808 11 6 0 -0.881167 -1.590432 0.278641 12 6 0 -1.349930 0.812078 0.993762 13 6 0 -2.997593 -0.431980 -0.467432 14 6 0 -0.814177 -2.562924 -0.903283 15 6 0 0.483996 -1.421568 0.894142 16 6 0 -3.942758 -0.784147 0.493864 17 6 0 -3.470351 -0.264288 -1.768848 18 6 0 2.651110 -0.991324 1.079927 19 6 0 -5.287148 -0.962661 0.219550 20 6 0 -4.810679 -0.434010 -2.097302 21 6 0 -3.184564 2.525716 1.303052 22 6 0 2.406356 -1.310043 2.386946 23 6 0 -5.698076 -0.780117 -1.091667 24 6 0 3.944753 -0.575510 0.504435 25 6 0 -2.785561 3.642720 -0.415867 26 6 0 5.143236 -0.716543 1.213982 27 6 0 3.977273 -0.024063 -0.781758 28 6 0 6.345937 -0.307037 0.661185 29 6 0 5.175257 0.386852 -1.344813 30 6 0 6.365637 0.248594 -0.623065 31 6 0 7.609865 0.672965 -1.200408 32 1 0 -1.538171 -2.008873 1.046697 33 1 0 -0.293301 1.071686 1.084133 34 1 0 -1.708876 0.423953 1.946042 35 1 0 -0.148196 -2.172063 -1.673113 36 1 0 -1.807155 -2.710109 -1.334744 37 1 0 -0.434982 -3.531411 -0.568725 38 1 0 -0.996049 1.174841 -1.371527 39 1 0 -2.754127 -0.000365 -2.537218 40 1 0 -5.985246 -1.232235 1.001562 41 1 0 -5.166316 -0.301485 -3.111713 42 1 0 -3.592557 2.113102 2.214399 43 1 0 3.089863 -1.315491 3.222836 44 1 0 -2.856063 4.391355 -1.191435 45 1 0 5.145773 -1.161727 2.202971 46 1 0 3.049071 0.078165 -1.331578 47 1 0 7.270711 -0.420680 1.215320 48 1 0 5.193836 0.815762 -2.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442554 0.000000 3 F 8.742507 4.676589 0.000000 4 O 4.605629 4.266513 6.290414 0.000000 5 N 5.066113 3.480179 6.087674 2.960157 0.000000 6 N 2.560480 5.323554 8.701113 3.096109 4.795664 7 N 5.960104 4.620124 6.403921 2.831145 1.352985 8 N 7.148118 4.672420 5.975291 4.776762 2.188824 9 N 9.352005 12.795366 15.734840 9.471102 11.019165 10 C 3.850977 2.894518 5.668665 1.404825 2.467390 11 C 2.836694 3.124040 6.368029 2.390864 3.829410 12 C 3.657734 2.930790 6.372651 2.405413 1.448594 13 C 5.008648 2.370848 4.132818 2.418723 2.855218 14 C 3.924681 4.151211 6.406011 2.812124 5.018029 15 C 1.746907 4.154135 7.832252 3.017841 4.304756 16 C 5.227051 1.353844 3.587265 3.733065 3.357152 17 C 6.243282 3.614462 3.609800 2.744714 3.627644 18 C 2.535912 6.239154 9.955441 4.363786 5.636118 19 C 6.532834 2.334024 2.342934 4.863087 4.387380 20 C 7.389346 4.108552 2.353286 4.132155 4.599856 21 C 5.930218 3.536672 5.813605 4.191257 1.341758 22 C 1.716892 5.996604 10.135644 5.113762 5.850007 23 C 7.487795 3.589080 1.339357 4.989000 4.894740 24 C 3.983820 7.610670 11.107176 5.144335 6.580207 25 C 7.092861 5.155332 6.302044 4.038602 2.088036 26 C 4.711249 8.713750 12.414755 6.525729 7.759198 27 C 4.967389 8.004194 11.026741 4.823875 6.579828 28 C 6.084898 9.978943 13.511341 7.437214 8.760305 29 C 6.286412 9.363303 12.242396 5.992582 7.731073 30 C 6.763060 10.272274 13.434856 7.210081 8.749276 31 C 8.194840 11.664060 14.694791 8.436878 9.985327 32 H 2.779296 2.382554 6.067146 3.302696 4.078059 33 H 3.339781 3.899621 7.421168 2.561744 2.075119 34 H 3.325795 2.308597 6.396127 3.350248 2.059509 35 H 4.385400 4.993793 6.960764 2.518775 5.193367 36 H 4.793108 3.972431 5.478820 3.098255 5.152578 37 H 3.834852 4.670270 7.097210 3.840664 5.928395 38 H 5.210814 4.581362 6.362348 0.972311 2.492477 39 H 6.448020 4.490700 4.494592 2.324034 3.867799 40 H 6.939640 2.571278 2.606878 5.834842 5.072027 41 H 8.342155 5.191410 2.595902 4.751920 5.411328 42 H 5.804333 3.104408 5.821579 4.844608 2.128883 43 H 2.454333 6.803628 11.093150 6.153127 6.663983 44 H 8.041782 6.158734 6.757035 4.640951 3.128744 45 H 4.446547 8.707416 12.660964 7.039567 8.054175 46 H 4.890842 7.367164 10.095593 3.866958 5.864802 47 H 6.788565 10.847592 14.509558 8.485258 9.696764 48 H 7.106885 9.825587 12.351823 6.130609 7.992930 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609353 10.661702 12.728435 0.000000 10 C 3.196926 2.982345 4.422283 10.314607 0.000000 11 C 2.488813 4.473508 5.861851 10.037637 1.558840 12 C 3.531720 2.428256 3.602863 10.315856 1.548867 13 C 4.647676 3.362956 4.198850 11.763887 1.535951 14 C 3.030253 5.405443 6.924489 10.114495 2.552522 15 C 1.295839 4.929035 6.479996 8.866221 2.545058 16 C 5.505692 4.193482 4.365715 12.868787 2.575219 17 C 5.470963 3.662075 4.526269 12.153624 2.547002 18 C 1.378657 6.015524 7.783868 6.865634 4.403987 19 C 6.838582 5.090724 4.838907 14.168408 3.864707 20 C 6.810386 4.650282 4.984062 13.510865 3.841248 21 C 6.032730 2.199831 1.321740 12.260738 3.532133 22 C 2.313047 6.492853 7.965925 7.770600 4.786522 23 C 7.377647 5.257637 5.110443 14.436944 4.329314 24 C 2.455896 6.719563 8.645117 5.390219 5.504285 25 C 6.432622 1.322165 1.354817 11.765987 4.084403 26 C 3.735007 7.950701 9.791256 4.831918 6.808006 27 C 2.834482 6.439214 8.540974 4.834573 5.528383 28 C 4.871457 8.791602 10.712847 3.509025 7.897645 29 C 4.217422 7.446957 9.579245 3.511681 6.820490 30 C 5.066254 8.568568 10.617671 2.595391 7.904917 31 C 6.467857 9.696388 11.761333 1.159592 9.225348 32 H 3.327041 4.964207 5.975474 10.936029 2.141887 33 H 2.939758 2.716225 4.201008 9.323345 2.162235 34 H 3.962226 3.304016 3.918041 10.953539 2.197181 35 H 2.797715 5.326789 7.104458 9.325296 2.824358 36 H 4.063491 5.509554 6.830675 11.073347 2.769543 37 H 3.273781 6.411331 7.882646 10.187631 3.500153 38 H 3.758182 2.000490 4.091744 9.617059 1.934366 39 H 5.238236 3.568288 4.854991 11.447915 2.707788 40 H 7.574956 5.907535 5.355635 15.011354 4.726909 41 H 7.550666 5.241585 5.596625 13.919693 4.710246 42 H 6.354500 3.227528 2.150735 12.856369 3.920771 43 H 3.355150 7.339159 8.710673 7.736964 5.802740 44 H 7.158004 2.101002 2.148895 11.966935 4.924223 45 H 4.091408 8.409896 10.102291 5.634197 7.118834 46 H 2.460311 5.628491 7.797425 5.654458 4.721706 47 H 5.835833 9.771876 11.632930 3.488634 8.887490 48 H 4.849656 7.531515 9.719626 3.493039 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081914 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085546 1.393359 3.860582 4.490288 17 C 3.557351 3.645102 1.394742 3.617761 4.905882 18 C 3.671236 4.389533 5.883454 4.290834 2.217207 19 C 4.450871 4.387572 2.448597 4.881502 5.828531 20 C 4.735344 4.804602 2.437983 4.682947 6.160974 21 C 4.826772 2.529446 3.452178 6.031659 5.404312 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073161 5.078433 2.793471 5.202534 6.524792 24 C 4.936655 5.495318 7.011512 5.345924 3.583926 25 C 5.612035 3.472841 4.080538 6.529468 6.168723 26 C 6.158895 6.674308 8.317525 6.586555 4.723121 27 C 5.213674 5.677208 6.993851 5.423889 4.118816 28 C 7.350134 7.783919 9.412276 7.668364 5.971498 29 C 6.574613 6.944625 8.260494 6.690998 5.503747 30 C 7.530689 7.903267 9.389222 7.715756 6.299608 31 C 8.911127 9.225598 10.690011 9.029051 7.717008 32 H 1.093918 2.827720 2.628515 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175108 2.618511 34 H 2.742822 1.089183 2.866752 4.223810 3.053052 35 H 2.164460 4.178694 3.549735 1.090386 2.748401 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222264 2.418971 2.721294 3.771368 3.750350 39 H 3.737025 3.885828 2.128281 3.605532 4.927423 40 H 5.167450 5.066106 3.424095 5.669138 6.472904 41 H 5.614123 5.714871 3.422368 5.378883 7.016230 42 H 4.981461 2.865658 3.744815 6.269335 5.554750 43 H 4.951057 5.404358 7.173270 5.815709 3.496371 44 H 6.468625 4.455866 4.879423 7.253574 7.021089 45 H 6.341202 6.895814 8.601046 6.865360 4.848991 46 H 4.563310 5.029617 6.129368 4.699306 3.712498 47 H 8.288474 8.711155 10.405280 8.628042 6.867636 48 H 7.039485 7.344177 8.494943 7.041079 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790905 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490678 4.159611 6.817217 4.214689 4.792352 22 C 6.646170 7.273233 1.367401 8.000517 8.541751 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890278 7.761988 1.475671 9.244406 9.134914 25 C 4.665176 4.190967 7.298572 5.279320 4.852634 26 C 9.114737 9.126647 2.510810 10.480571 10.494039 27 C 8.058029 7.516592 2.481969 9.365525 8.895325 28 C 10.301110 10.112685 3.780918 11.659911 11.493279 29 C 9.374976 8.680457 3.761655 10.664442 10.047834 30 C 10.420034 9.915772 4.270280 11.745830 11.293776 31 C 11.766769 11.134306 5.706053 13.077633 12.501990 32 H 2.754563 3.834605 4.311216 3.979140 4.803565 33 H 4.136553 4.474145 3.595217 5.461188 5.726723 34 H 2.925501 4.168558 4.665045 4.208028 5.167777 35 H 4.584845 3.832164 4.099937 5.608355 4.993947 36 H 3.407923 2.989433 5.353595 4.192822 3.844903 37 H 4.580508 4.618209 4.323663 5.546473 5.574690 38 H 4.000052 2.889832 4.899353 5.051135 4.203160 39 H 3.348824 1.083062 6.578930 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387762 4.640386 7.064550 4.038735 5.153870 43 H 7.562234 8.310136 2.211255 8.906095 9.565535 44 H 5.550402 4.731360 8.028777 6.047027 5.284437 45 H 9.255540 9.529866 2.741096 10.621648 10.869814 46 H 7.277466 6.543038 2.667870 8.542942 7.913554 47 H 11.242531 11.148997 4.656681 12.608930 12.527316 48 H 9.698950 8.749927 4.629152 10.934656 10.085202 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793845 8.835349 0.000000 24 C 7.815534 2.539695 9.776174 0.000000 25 C 2.088440 7.703352 5.338627 7.996096 0.000000 26 C 8.937138 3.036214 11.083957 1.399896 9.193770 27 C 7.882875 3.763271 9.709791 1.399801 7.701629 28 C 9.963279 4.416397 12.180088 2.421225 10.007241 29 C 9.026214 4.946947 10.938705 2.420743 8.650910 30 C 10.005077 5.212046 12.116560 2.794831 9.762554 31 C 11.234755 6.624042 13.387478 4.230629 10.839734 32 H 4.831027 4.224207 4.836037 5.693069 5.969554 33 H 3.243691 3.828591 6.113499 4.583712 3.882213 34 H 2.647357 4.487347 5.156663 5.919518 4.135012 35 H 6.336104 4.873694 5.751240 4.903359 6.507538 36 H 6.022382 5.793517 4.350083 6.404962 6.493077 37 H 6.910321 4.663011 5.961816 5.391763 7.550943 38 H 3.710503 5.645983 5.099926 5.567269 3.194694 39 H 4.616713 7.252120 3.371122 7.379529 4.215826 40 H 4.696478 8.505547 2.160668 9.964101 6.001023 41 H 5.604511 9.412640 2.142998 9.806283 5.337820 42 H 1.080399 6.909027 4.871756 8.183133 3.147900 43 H 7.603216 1.079780 9.804562 2.944166 8.505565 44 H 3.132249 8.544226 5.901790 8.590508 1.080246 45 H 9.154322 2.749590 11.339723 2.161278 9.635719 46 H 7.196526 4.020898 8.792428 2.144873 6.898370 47 H 10.862860 5.081891 13.177284 3.404603 10.968163 48 H 9.294925 5.885241 11.078795 3.404178 8.681357 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074900 7.518572 8.387756 33 H 5.724558 4.787486 6.794059 6.022782 6.923400 34 H 6.984847 6.322492 8.189335 7.630360 8.475189 35 H 6.201057 4.735811 7.148498 5.915655 7.027959 36 H 7.666697 6.401580 8.731058 7.638412 8.720948 37 H 6.497542 5.640467 7.608556 6.886936 7.780734 38 H 6.924811 5.149672 7.760968 6.221467 7.457382 39 H 8.772272 6.956576 9.650647 8.027883 9.321806 40 H 11.142449 10.192727 12.370526 11.518843 12.544983 41 H 11.187974 9.439855 12.114732 10.513984 11.810245 42 H 9.236980 8.417051 10.346169 9.618861 10.521085 43 H 2.934378 4.300239 4.263924 5.301910 5.288479 44 H 9.791089 8.146056 10.496851 8.975615 10.125476 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236392 3.322791 0.000000 34 H 9.838755 2.599346 1.779409 0.000000 35 H 8.276784 3.058763 4.259738 4.719460 0.000000 36 H 10.007172 2.497068 4.737583 4.538233 1.776550 37 H 9.099196 2.478859 4.892905 4.857136 1.774753 38 H 8.622234 4.034567 2.556318 3.475373 3.465771 39 H 10.471522 4.284519 4.507676 4.623009 3.500546 40 H 13.903435 4.514608 6.141100 4.682130 6.489092 41 H 12.955055 5.776762 6.575484 6.169362 5.545282 42 H 11.799541 4.751285 3.639661 2.544306 6.733425 43 H 6.629439 5.160916 4.660308 5.261537 5.932037 44 H 11.106852 6.907169 4.771389 5.186528 7.116390 45 H 4.584848 6.835915 5.985270 7.040356 6.638593 46 H 4.601286 5.572675 4.241957 5.787955 3.924626 47 H 2.673355 8.952496 7.710943 9.048776 8.151722 48 H 2.675252 8.048001 6.473098 8.134727 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807088 0.000000 39 H 3.112139 4.660653 2.414702 0.000000 40 H 5.009879 6.209464 6.026413 4.947787 0.000000 41 H 4.499227 6.267753 4.753831 2.497873 4.296042 42 H 6.248795 7.041065 4.525600 5.267597 4.288031 43 H 6.833541 5.631232 6.633596 8.310235 9.343372 44 H 7.179940 8.307805 3.719953 4.594424 6.798955 45 H 7.953371 6.666523 7.480545 9.285827 11.195889 46 H 5.599769 5.074408 4.191335 5.927635 9.422292 47 H 9.703193 8.499245 8.807768 10.712404 13.282496 48 H 7.902962 7.329395 6.275520 7.992181 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055940 0.000000 43 H 10.455583 7.578056 0.000000 44 H 5.572027 4.163240 9.349220 0.000000 45 H 11.632929 9.331830 2.300116 10.314460 0.000000 46 H 8.414606 7.799112 4.763048 7.313949 4.292613 47 H 13.168791 11.199500 4.723377 11.467331 2.457634 48 H 10.448734 9.981442 6.318034 8.882885 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520291182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098549173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000047 -0.000001777 -0.000001090 2 9 0.000000070 -0.000001178 -0.000000387 3 9 -0.000000054 0.000000926 -0.000000247 4 8 0.000000165 0.000000894 0.000000350 5 7 0.000000118 -0.000000647 0.000001389 6 7 0.000000185 -0.000000072 -0.000000627 7 7 -0.000000158 0.000000181 0.000001721 8 7 0.000000116 -0.000000497 0.000002438 9 7 -0.000000072 0.000001192 0.000000431 10 6 -0.000000111 0.000000075 -0.000000028 11 6 -0.000000027 -0.000000053 -0.000001138 12 6 0.000000110 -0.000000750 0.000000600 13 6 -0.000000008 0.000000346 -0.000000122 14 6 -0.000000006 0.000000577 -0.000001628 15 6 0.000000210 -0.000000660 -0.000000778 16 6 -0.000000081 -0.000000415 -0.000000209 17 6 -0.000000046 0.000001132 0.000000036 18 6 -0.000000141 -0.000000711 -0.000000840 19 6 -0.000000001 -0.000000112 -0.000000416 20 6 -0.000000222 0.000001323 0.000000012 21 6 0.000000101 -0.000000655 0.000002006 22 6 0.000000184 -0.000001689 -0.000000979 23 6 0.000000068 0.000000731 -0.000000275 24 6 0.000000030 -0.000000347 -0.000000513 25 6 -0.000000103 0.000000299 0.000002777 26 6 0.000000035 -0.000000829 -0.000000716 27 6 -0.000000042 0.000000506 -0.000000052 28 6 -0.000000044 -0.000000383 -0.000000541 29 6 0.000000068 0.000000879 0.000000253 30 6 0.000000062 0.000000487 -0.000000066 31 6 -0.000000242 0.000000673 0.000000267 32 1 0.000000030 -0.000000774 -0.000001158 33 1 0.000000089 -0.000000739 0.000000773 34 1 0.000000058 -0.000001337 0.000000462 35 1 -0.000000054 0.000001107 -0.000001365 36 1 -0.000000049 0.000000864 -0.000001659 37 1 -0.000000004 0.000000367 -0.000002271 38 1 -0.000000137 0.000000845 0.000000979 39 1 -0.000000147 0.000001612 0.000000147 40 1 0.000000049 -0.000000662 -0.000000517 41 1 -0.000000105 0.000002039 0.000000095 42 1 0.000000064 -0.000001479 0.000001692 43 1 0.000000129 -0.000002152 -0.000000940 44 1 -0.000000093 0.000000719 0.000003103 45 1 0.000000083 -0.000001512 -0.000000889 46 1 -0.000000056 0.000000870 -0.000000002 47 1 0.000000045 -0.000000803 -0.000000503 48 1 -0.000000114 0.000001587 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000117 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= 2.36D-11 DEPred=-1.04D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.19551032D-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= 3.14411413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84781 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.279218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751540 -1.717662 2.594842 2 9 0 -3.548860 -0.959985 1.777169 3 9 0 -6.994242 -0.946725 -1.385053 4 8 0 -0.814735 0.224285 -1.276548 5 7 0 -2.100857 2.015144 0.698611 6 7 0 1.550637 -1.061482 0.252422 7 7 0 -1.835323 2.723390 -0.423195 8 7 0 -3.641062 3.568942 0.632041 9 7 0 8.615189 1.016125 -1.665367 10 6 0 -1.510272 -0.227885 -0.142835 11 6 0 -0.881172 -1.590454 0.278617 12 6 0 -1.349887 0.812072 0.993719 13 6 0 -2.997594 -0.431981 -0.467432 14 6 0 -0.814186 -2.562948 -0.903305 15 6 0 0.483991 -1.421602 0.894124 16 6 0 -3.942751 -0.784107 0.493889 17 6 0 -3.470369 -0.264315 -1.768845 18 6 0 2.651102 -0.991355 1.079920 19 6 0 -5.287147 -0.962601 0.219600 20 6 0 -4.810706 -0.434019 -2.097274 21 6 0 -3.184491 2.525734 1.303053 22 6 0 2.406347 -1.310097 2.386933 23 6 0 -5.698093 -0.780082 -1.091615 24 6 0 3.944744 -0.575519 0.504441 25 6 0 -2.785567 3.642686 -0.415917 26 6 0 5.143226 -0.716569 1.213986 27 6 0 3.977262 -0.024029 -0.781733 28 6 0 6.345925 -0.307036 0.661205 29 6 0 5.175245 0.386914 -1.344770 30 6 0 6.365625 0.248640 -0.623025 31 6 0 7.609850 0.673041 -1.200349 32 1 0 -1.538181 -2.008889 1.046672 33 1 0 -0.293254 1.071674 1.084057 34 1 0 -1.708811 0.423962 1.946013 35 1 0 -0.148197 -2.172094 -1.673132 36 1 0 -1.807162 -2.710123 -1.334772 37 1 0 -0.435002 -3.531439 -0.568745 38 1 0 -0.996066 1.174799 -1.371587 39 1 0 -2.754153 -0.000425 -2.537234 40 1 0 -5.985239 -1.232140 1.001630 41 1 0 -5.166356 -0.301513 -3.111682 42 1 0 -3.592442 2.113148 2.214432 43 1 0 3.089851 -1.315553 3.222825 44 1 0 -2.856103 4.391299 -1.191504 45 1 0 5.145764 -1.161788 2.202959 46 1 0 3.049061 0.078212 -1.331550 47 1 0 7.270699 -0.420691 1.215338 48 1 0 5.193823 0.815859 -2.340255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442534 0.000000 3 F 8.742485 4.676589 0.000000 4 O 4.605653 4.266512 6.290417 0.000000 5 N 5.066133 3.480143 6.087655 2.960158 0.000000 6 N 2.560480 5.323535 8.701118 3.096116 4.795635 7 N 5.960148 4.620071 6.403855 2.831137 1.352985 8 N 7.148127 4.672365 5.975260 4.776773 2.188824 9 N 9.352002 12.795317 15.734856 9.471096 11.019077 10 C 3.850988 2.894517 5.668665 1.404826 2.467388 11 C 2.836694 3.124053 6.368030 2.390864 3.829408 12 C 3.657752 2.930778 6.372650 2.405409 1.448595 13 C 5.008644 2.370847 4.132818 2.418724 2.855209 14 C 3.924671 4.151250 6.406040 2.812113 5.018026 15 C 1.746905 4.154124 7.832249 3.017855 4.304751 16 C 5.227035 1.353843 3.587264 3.733066 3.357125 17 C 6.243277 3.614462 3.609800 2.744719 3.627649 18 C 2.535911 6.239124 9.955438 4.363800 5.636093 19 C 6.532813 2.334025 2.342933 4.863088 4.387353 20 C 7.389336 4.108553 2.353286 4.132160 4.599854 21 C 5.930217 3.536634 5.813612 4.191271 1.341758 22 C 1.716892 5.996572 10.135629 5.113784 5.850004 23 C 7.487777 3.589080 1.339357 4.989002 4.894723 24 C 3.983820 7.610634 11.107178 5.144342 6.580162 25 C 7.092893 5.155271 6.301973 4.038605 2.088036 26 C 4.711248 8.713713 12.414754 6.525739 7.759163 27 C 4.967387 8.004155 11.026752 4.823871 6.579754 28 C 6.084896 9.978902 13.511344 7.437220 8.760253 29 C 6.286410 9.363260 12.242411 5.992575 7.730989 30 C 6.763058 10.272230 13.434866 7.210080 8.749203 31 C 8.194837 11.664013 14.694804 8.436873 9.985245 32 H 2.779293 2.382573 6.067131 3.302695 4.078063 33 H 3.339830 3.899616 7.421164 2.561731 2.075122 34 H 3.325787 2.308592 6.396137 3.350245 2.059509 35 H 4.385389 4.993826 6.960808 2.518766 5.193362 36 H 4.793100 3.972489 5.478859 3.098234 5.152577 37 H 3.834834 4.670310 7.097234 3.840657 5.928393 38 H 5.210856 4.581344 6.362323 0.972311 2.492480 39 H 6.448022 4.490700 4.494592 2.324041 3.867816 40 H 6.939615 2.571279 2.606876 5.834842 5.071992 41 H 8.342146 5.191410 2.595903 4.751924 5.411332 42 H 5.804309 3.104391 5.821628 4.844626 2.128884 43 H 2.454333 6.803590 11.093129 6.153150 6.663982 44 H 8.041823 6.158666 6.756933 4.640950 3.128744 45 H 4.446545 8.707382 12.660956 7.039582 8.054158 46 H 4.890841 7.367126 10.095607 3.866947 5.864717 47 H 6.788564 10.847550 14.509558 8.485266 9.696719 48 H 7.106883 9.825543 12.351843 6.130595 7.992830 6 7 8 9 10 6 N 0.000000 7 N 5.123128 0.000000 8 N 6.966970 2.255919 0.000000 9 N 7.609353 10.661658 12.728340 0.000000 10 C 3.196916 2.982329 4.422284 10.314583 0.000000 11 C 2.488814 4.473499 5.861848 10.037639 1.558840 12 C 3.531680 2.428257 3.602863 10.315770 1.548867 13 C 4.647673 3.362915 4.198842 11.763876 1.535951 14 C 3.030263 5.405423 6.924492 10.114525 2.552522 15 C 1.295840 4.929047 6.479990 8.866222 2.545059 16 C 5.505683 4.193427 4.365677 12.868763 2.575219 17 C 5.470969 3.662039 4.526284 12.153639 2.547002 18 C 1.378656 6.015538 7.783843 6.865632 4.403981 19 C 6.838578 5.090658 4.838862 14.168394 3.864706 20 C 6.810394 4.650234 4.984067 13.510889 3.841249 21 C 6.032692 2.199831 1.321740 12.260623 3.532141 22 C 2.313047 6.492889 7.965916 7.770596 4.786524 23 C 7.377650 5.257575 5.110419 14.436953 4.329314 24 C 2.455896 6.719561 8.645073 5.390218 5.504273 25 C 6.432615 1.322165 1.354816 11.765933 4.084394 26 C 3.735006 7.950713 9.791219 4.831917 6.807996 27 C 2.834483 6.439177 8.540904 4.834573 5.528361 28 C 4.871456 8.791600 10.712794 3.509025 7.897631 29 C 4.217423 7.446911 9.579162 3.511681 6.820466 30 C 5.066254 8.568539 10.617597 2.595390 7.904897 31 C 6.467858 9.696350 11.761246 1.159592 9.225326 32 H 3.327042 4.964199 5.975468 10.936032 2.141887 33 H 2.939712 2.716239 4.201009 9.323239 2.162233 34 H 3.962170 3.304017 3.918037 10.953433 2.197182 35 H 2.797723 5.326772 7.104465 9.325327 2.824359 36 H 4.063498 5.509521 6.830680 11.073374 2.769542 37 H 3.273800 6.411316 7.882646 10.187683 3.500153 38 H 3.758198 2.000483 4.091753 9.617053 1.934363 39 H 5.238248 3.568273 4.855027 11.447946 2.707789 40 H 7.574950 5.907466 5.355572 15.011332 4.726908 41 H 7.550678 5.241543 5.596642 13.919733 4.710247 42 H 6.354449 3.227528 2.150734 12.856226 3.920788 43 H 3.355149 7.339201 8.710663 7.736957 5.802743 44 H 7.158010 2.101002 2.148894 11.966908 4.924209 45 H 4.091405 8.409927 10.102271 5.634196 7.118829 46 H 2.460314 5.628435 7.797347 5.654458 4.721679 47 H 5.835832 9.771882 11.632881 3.488632 8.887478 48 H 4.849659 7.531447 9.719526 3.493040 7.131826 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908509 3.081928 0.000000 15 C 1.506994 2.891769 3.867120 2.493729 0.000000 16 C 3.173295 3.085540 1.393360 3.860615 4.490281 17 C 3.557343 3.645108 1.394742 3.617760 4.905882 18 C 3.671235 4.389498 5.883448 4.290840 2.217206 19 C 4.450876 4.387566 2.448596 4.881538 5.828525 20 C 4.735339 4.804607 2.437983 4.682956 6.160974 21 C 4.826774 2.529445 3.452192 6.031671 5.404298 22 C 3.915530 4.533645 6.174226 4.771492 2.436466 23 C 5.073162 5.078432 2.793470 5.202560 6.524789 24 C 4.936655 5.495264 7.011505 5.345937 3.583926 25 C 5.612027 3.472841 4.080505 6.529456 6.168730 26 C 6.158893 6.674263 8.317519 6.586562 4.723120 27 C 5.213675 5.677131 6.993842 5.423916 4.118816 28 C 7.350134 7.783861 9.412268 7.668378 5.971497 29 C 6.574615 6.944540 8.260485 6.691028 5.503748 30 C 7.530690 7.903192 9.389213 7.715780 6.299608 31 C 8.911129 9.225517 10.690001 9.029078 7.717008 32 H 1.093918 2.827734 2.628505 2.152571 2.111245 33 H 2.842764 1.091800 3.461438 4.175100 2.618513 34 H 2.742821 1.089183 2.866762 4.223814 3.053024 35 H 2.164459 4.178684 3.549756 1.090386 2.748400 36 H 2.171207 4.246979 2.712809 1.092624 3.446396 37 H 2.164373 4.705783 4.022907 1.092559 2.726893 38 H 3.222265 2.418973 2.721277 3.771355 3.750374 39 H 3.737013 3.885839 2.128281 3.605512 4.927426 40 H 5.167460 5.066099 3.424095 5.669182 6.472897 41 H 5.614116 5.714877 3.422368 5.378885 7.016231 42 H 4.981469 2.865657 3.744853 6.269360 5.554726 43 H 4.951056 5.404348 7.173262 5.815707 3.496370 44 H 6.468614 4.455867 4.879378 7.253554 7.021103 45 H 6.341199 6.895786 8.601040 6.865357 4.848987 46 H 4.563312 5.029530 6.129358 4.699340 3.712499 47 H 8.288474 8.711104 10.405272 8.628052 6.867635 48 H 7.039488 7.344082 8.494933 7.041117 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623086 6.790910 0.000000 19 C 1.383653 2.782481 7.984784 0.000000 20 C 2.755001 1.390384 8.129192 2.423695 0.000000 21 C 3.490666 4.159646 6.817173 4.214678 4.792383 22 C 6.646151 7.273235 1.367401 8.000496 8.541749 23 C 2.365390 2.384829 8.629558 1.386173 1.385122 24 C 7.890260 7.761997 1.475671 9.244392 9.134925 25 C 4.665117 4.190946 7.298577 5.279247 4.852595 26 C 9.114718 9.126656 2.510810 10.480555 10.494048 27 C 8.058010 7.516604 2.481969 9.365515 8.895343 28 C 10.301089 10.112695 3.780917 11.659895 11.493292 29 C 9.374956 8.680471 3.761655 10.664431 10.047856 30 C 10.420012 9.915786 4.270279 11.745817 11.293795 31 C 11.766746 11.134320 5.706052 13.077619 12.502011 32 H 2.754563 3.834583 4.311215 3.979135 4.803544 33 H 4.136550 4.474146 3.595183 5.461183 5.726723 34 H 2.925506 4.168572 4.664984 4.208034 5.167791 35 H 4.584880 3.832181 4.099941 5.608398 4.993976 36 H 3.407972 2.989424 5.353599 4.192875 3.844910 37 H 4.580537 4.618202 4.323675 5.546506 5.574692 38 H 4.000032 2.889816 4.899382 5.051111 4.203141 39 H 3.348824 1.083062 6.578945 3.865485 2.147319 40 H 2.151812 3.864814 8.640052 1.082384 3.408772 41 H 3.838000 2.163554 8.897081 3.398392 1.083083 42 H 3.387783 4.640445 7.064482 4.038763 5.153934 43 H 7.562210 8.310137 2.211255 8.906068 9.565530 44 H 5.550331 4.731319 8.028800 6.046935 5.284372 45 H 9.255520 9.529871 2.741095 10.621630 10.869818 46 H 7.277448 6.543052 2.667870 8.542934 7.913574 47 H 11.242509 11.149007 4.656681 12.608912 12.527328 48 H 9.698929 8.749943 4.629152 10.934647 10.085229 21 22 23 24 25 21 C 0.000000 22 C 6.866284 0.000000 23 C 4.793856 8.835336 0.000000 24 C 7.815468 2.539694 9.776173 0.000000 25 C 2.088440 7.703376 5.338563 7.996087 0.000000 26 C 8.937076 3.036214 11.083955 1.399895 9.193772 27 C 7.882787 3.763269 9.709796 1.399801 7.701589 28 C 9.963201 4.416395 12.180088 2.421224 10.007230 29 C 9.026112 4.946944 10.938713 2.420742 8.650858 30 C 10.004981 5.212043 12.116565 2.794831 9.762517 31 C 11.234647 6.624038 13.387485 4.230628 10.839687 32 H 4.831032 4.224205 4.836022 5.693069 5.969543 33 H 3.243686 3.828599 6.113496 4.583649 3.882222 34 H 2.647353 4.487303 5.156674 5.919441 4.135010 35 H 6.336114 4.873691 5.751279 4.903371 6.507532 36 H 6.022404 5.793515 4.350118 6.404973 6.493054 37 H 6.910329 4.663009 5.961836 5.391787 7.550932 38 H 3.710515 5.646024 5.099902 5.567289 3.194696 39 H 4.616760 7.252132 3.371122 7.379549 4.215831 40 H 4.696452 8.505519 2.160668 9.964082 6.000940 41 H 5.604552 9.412642 2.142998 9.806303 5.337791 42 H 1.080399 6.908968 4.871806 8.183043 3.147900 43 H 7.603182 1.079780 9.804545 2.944164 8.505594 44 H 3.132249 8.544268 5.901700 8.590520 1.080246 45 H 9.154277 2.749590 11.339716 2.161278 9.635740 46 H 7.196434 4.020896 8.792437 2.144873 6.898314 47 H 10.862786 5.081890 13.177283 3.404603 10.968159 48 H 9.294811 5.885238 11.078807 3.404178 8.681284 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074900 7.518574 8.387757 33 H 5.724510 4.787384 6.793994 6.022672 6.923307 34 H 6.984775 6.322398 8.189252 7.630259 8.475093 35 H 6.201061 4.735840 7.148509 5.915688 7.027983 36 H 7.666703 6.401603 8.731070 7.638439 8.720969 37 H 6.497558 5.640511 7.608582 6.886986 7.780775 38 H 6.924837 5.149671 7.760987 6.221460 7.457386 39 H 8.772292 6.956600 9.650670 8.027911 9.321833 40 H 11.142426 10.192711 12.370502 11.518825 12.544961 41 H 11.187992 9.439884 12.114756 10.514020 11.810278 42 H 9.236888 8.416944 10.346060 9.618739 10.520962 43 H 2.934377 4.300235 4.263921 5.301905 5.288474 44 H 9.791117 8.146036 10.496866 8.975586 10.125466 45 H 1.084572 3.401217 2.132603 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236291 3.322816 0.000000 34 H 9.838652 2.599364 1.779410 0.000000 35 H 8.276812 3.058763 4.259714 4.719453 0.000000 36 H 10.007197 2.497069 4.737577 4.538250 1.776550 37 H 9.099243 2.478857 4.892902 4.857138 1.774753 38 H 8.622232 4.034567 2.556319 3.475375 3.465761 39 H 10.471551 4.284495 4.507679 4.623024 3.500546 40 H 13.903413 4.514609 6.141095 4.682134 6.489140 41 H 12.955092 5.776737 6.575484 6.169377 5.545306 42 H 11.799407 4.751299 3.639651 2.544301 6.733445 43 H 6.629432 5.160915 4.660321 5.261494 5.932033 44 H 11.106831 6.907152 4.771402 5.186527 7.116379 45 H 4.584848 6.835912 5.985250 7.040299 6.638586 46 H 4.601286 5.572676 4.241839 5.787859 3.924667 47 H 2.673354 8.952496 7.710887 9.048697 8.151729 48 H 2.675252 8.048003 6.472972 8.134619 6.157117 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968860 4.807080 0.000000 39 H 3.112100 4.660629 2.414695 0.000000 40 H 5.009944 6.209508 6.026389 4.947787 0.000000 41 H 4.499221 6.267747 4.753814 2.497873 4.296041 42 H 6.248841 7.041084 4.525616 5.267660 4.288044 43 H 6.833539 5.631229 6.633641 8.310248 9.343337 44 H 7.179902 8.307787 3.719952 4.594412 6.798852 45 H 7.953368 6.666524 7.480581 9.285843 11.195864 46 H 5.599797 5.074460 4.191320 5.927660 9.422279 47 H 9.703202 8.499267 8.807791 10.712426 13.282471 48 H 7.902996 7.329455 6.275499 7.992211 11.846262 41 42 43 44 45 41 H 0.000000 42 H 6.056012 0.000000 43 H 10.455583 7.577988 0.000000 44 H 5.571969 4.163239 9.349269 0.000000 45 H 11.632940 9.331751 2.300119 10.314506 0.000000 46 H 8.414638 7.799008 4.763043 7.313911 4.292612 47 H 13.168813 11.199392 4.723375 11.467356 2.457635 48 H 10.448776 9.981312 6.318028 8.882832 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832969 0.0629150 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7545605276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7123862574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000003 0.000005 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2462 1000. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000159 -0.000001608 -0.000000858 2 9 0.000000145 -0.000001263 -0.000000331 3 9 -0.000000094 0.000000860 -0.000000352 4 8 -0.000000483 0.000000611 0.000000051 5 7 0.000000038 -0.000000155 0.000001838 6 7 -0.000000281 -0.000000383 -0.000000757 7 7 -0.000000041 0.000000377 0.000002191 8 7 0.000000143 -0.000000099 0.000002886 9 7 -0.000000022 0.000001109 0.000000361 10 6 0.000000317 0.000000126 -0.000000134 11 6 0.000000189 -0.000000576 -0.000000709 12 6 -0.000000017 -0.000000643 0.000000716 13 6 0.000000010 0.000000119 0.000000137 14 6 -0.000000078 0.000000658 -0.000001542 15 6 -0.000000092 -0.000000412 -0.000001334 16 6 0.000000202 -0.000000245 -0.000000646 17 6 -0.000000254 0.000001201 -0.000000121 18 6 0.000000310 -0.000000383 -0.000000426 19 6 -0.000000215 -0.000000220 -0.000000420 20 6 0.000000192 0.000001425 -0.000000100 21 6 -0.000000279 -0.000001196 0.000001509 22 6 0.000000052 -0.000001775 -0.000001034 23 6 -0.000000060 0.000000644 0.000000045 24 6 -0.000000083 -0.000000332 -0.000000426 25 6 -0.000000037 0.000000074 0.000002295 26 6 -0.000000044 -0.000000857 -0.000000513 27 6 -0.000000013 0.000000479 -0.000000109 28 6 0.000000203 -0.000000489 -0.000000292 29 6 -0.000000251 0.000000989 -0.000000103 30 6 -0.000000089 0.000000357 0.000000115 31 6 0.000000138 0.000000877 0.000000093 32 1 0.000000023 -0.000000640 -0.000001235 33 1 0.000000013 -0.000000754 0.000000833 34 1 0.000000095 -0.000001322 0.000000432 35 1 -0.000000080 0.000001064 -0.000001402 36 1 -0.000000064 0.000000874 -0.000001694 37 1 -0.000000029 0.000000334 -0.000002268 38 1 0.000000061 0.000000970 0.000000798 39 1 0.000000026 0.000001733 0.000000209 40 1 0.000000079 -0.000000729 -0.000000475 41 1 -0.000000134 0.000002033 0.000000071 42 1 0.000000157 -0.000001566 0.000001571 43 1 0.000000152 -0.000002260 -0.000000931 44 1 -0.000000018 0.000000825 0.000003160 45 1 0.000000124 -0.000001433 -0.000000968 46 1 -0.000000030 0.000000895 -0.000000008 47 1 0.000000044 -0.000000817 -0.000000499 48 1 -0.000000084 0.000001525 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000740 RMS 0.000000122 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= 3.09D-11 DEPred=-7.28D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.51701346D-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= 3.14411416D-03 Quartic linear search produced a step of -0.69015. Iteration 1 RMS(Cart)= 0.00003505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84781 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 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0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.01000 -0.00000 -0.00000 0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00865 0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.434969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717633 2.594857 2 9 0 -3.548877 -0.960039 1.777156 3 9 0 -6.994229 -0.946747 -1.385098 4 8 0 -0.814733 0.224301 -1.276518 5 7 0 -2.100873 2.015147 0.698632 6 7 0 1.550638 -1.061476 0.252428 7 7 0 -1.835292 2.723414 -0.423149 8 7 0 -3.641075 3.568946 0.632026 9 7 0 8.615189 1.016088 -1.665410 10 6 0 -1.510277 -0.227880 -0.142815 11 6 0 -0.881171 -1.590447 0.278635 12 6 0 -1.349915 0.812070 0.993749 13 6 0 -2.997595 -0.431984 -0.467429 14 6 0 -0.814186 -2.562940 -0.903288 15 6 0 0.483993 -1.421588 0.894136 16 6 0 -3.942757 -0.784139 0.493875 17 6 0 -3.470360 -0.264291 -1.768843 18 6 0 2.651106 -0.991342 1.079923 19 6 0 -5.287149 -0.962640 0.219571 20 6 0 -4.810692 -0.434002 -2.097287 21 6 0 -3.184535 2.525724 1.303036 22 6 0 2.406355 -1.310077 2.386938 23 6 0 -5.698085 -0.780097 -1.091644 24 6 0 3.944748 -0.575516 0.504435 25 6 0 -2.785536 3.642710 -0.415895 26 6 0 5.143230 -0.716544 1.213984 27 6 0 3.977265 -0.024057 -0.781752 28 6 0 6.345928 -0.307022 0.661194 29 6 0 5.175246 0.386876 -1.344799 30 6 0 6.365626 0.248623 -0.623050 31 6 0 7.609852 0.673013 -1.200385 32 1 0 -1.538175 -2.008885 1.046693 33 1 0 -0.293284 1.071670 1.084112 34 1 0 -1.708859 0.423954 1.946033 35 1 0 -0.148207 -2.172080 -1.673120 36 1 0 -1.807165 -2.710123 -1.334746 37 1 0 -0.434992 -3.531428 -0.568731 38 1 0 -0.996042 1.174820 -1.371539 39 1 0 -2.754140 -0.000377 -2.537218 40 1 0 -5.985245 -1.232205 1.001589 41 1 0 -5.166335 -0.301476 -3.111695 42 1 0 -3.592525 2.113121 2.214390 43 1 0 3.089862 -1.315532 3.222828 44 1 0 -2.856039 4.391338 -1.191469 45 1 0 5.145768 -1.161737 2.202969 46 1 0 3.049064 0.078169 -1.331573 47 1 0 7.270702 -0.420660 1.215331 48 1 0 5.193824 0.815797 -2.340294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442548 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605637 4.266513 6.290415 0.000000 5 N 5.066125 3.480181 6.087667 2.960153 0.000000 6 N 2.560481 5.323546 8.701116 3.096107 4.795648 7 N 5.960118 4.620124 6.403910 2.831139 1.352985 8 N 7.148130 4.672422 5.975275 4.776757 2.188824 9 N 9.352004 12.795345 15.734842 9.471092 11.019111 10 C 3.850982 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124041 6.368033 2.390863 3.829410 12 C 3.657744 2.930790 6.372647 2.405412 1.448595 13 C 5.008649 2.370848 4.132818 2.418723 2.855216 14 C 3.924677 4.151218 6.406025 2.812120 5.018027 15 C 1.746906 4.154130 7.832253 3.017843 4.304753 16 C 5.227048 1.353844 3.587265 3.733066 3.357151 17 C 6.243283 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239143 9.955441 4.363787 5.636104 19 C 6.532829 2.334025 2.342933 4.863088 4.387377 20 C 7.389346 4.108552 2.353286 4.132156 4.599849 21 C 5.930229 3.536676 5.813595 4.191254 1.341758 22 C 1.716892 5.996594 10.135642 5.113769 5.850008 23 C 7.487792 3.589080 1.339357 4.989001 4.894733 24 C 3.983820 7.610656 11.107176 5.144332 6.580180 25 C 7.092874 5.155333 6.302029 4.038596 2.088036 26 C 4.711249 8.713735 12.414755 6.525726 7.759172 27 C 4.967388 8.004179 11.026743 4.823869 6.579791 28 C 6.084897 9.978926 13.511341 7.437210 8.760269 29 C 6.286411 9.363285 12.242398 5.992574 7.731028 30 C 6.763059 10.272255 13.434856 7.210074 8.749232 31 C 8.194839 11.664040 14.694792 8.436869 9.985277 32 H 2.779293 2.382557 6.067147 3.302696 4.078065 33 H 3.339795 3.899620 7.421164 2.561742 2.075120 34 H 3.325804 2.308597 6.396123 3.350248 2.059509 35 H 4.385398 4.993797 6.960777 2.518768 5.193360 36 H 4.793103 3.972442 5.478838 3.098251 5.152579 37 H 3.834843 4.670279 7.097227 3.840659 5.928395 38 H 5.210821 4.581361 6.362349 0.972311 2.492470 39 H 6.448024 4.490700 4.494592 2.324036 3.867794 40 H 6.939634 2.571278 2.606877 5.834842 5.072024 41 H 8.342156 5.191410 2.595902 4.751921 5.411321 42 H 5.804342 3.104414 5.821572 4.844606 2.128884 43 H 2.454333 6.803617 11.093146 6.153135 6.663987 44 H 8.041796 6.158734 6.757016 4.640944 3.128745 45 H 4.446546 8.707402 12.660963 7.039567 8.054156 46 H 4.890842 7.367149 10.095596 3.866951 5.864765 47 H 6.788564 10.847574 14.509557 8.485254 9.696728 48 H 7.106884 9.825569 12.351825 6.130598 7.992879 6 7 8 9 10 6 N 0.000000 7 N 5.123117 0.000000 8 N 6.966979 2.255919 0.000000 9 N 7.609354 10.661648 12.728367 0.000000 10 C 3.196921 2.982342 4.422281 10.314593 0.000000 11 C 2.488814 4.473505 5.861851 10.037639 1.558840 12 C 3.531705 2.428256 3.602864 10.315815 1.548867 13 C 4.647675 3.362952 4.198846 11.763878 1.535951 14 C 3.030259 5.405436 6.924487 10.114514 2.552522 15 C 1.295839 4.929033 6.479994 8.866222 2.545058 16 C 5.505688 4.193480 4.365713 12.868774 2.575219 17 C 5.470966 3.662066 4.526259 12.153624 2.547002 18 C 1.378657 6.015514 7.783854 6.865633 4.403984 19 C 6.838581 5.090718 4.838900 14.168399 3.864707 20 C 6.810390 4.650271 4.984049 13.510869 3.841248 21 C 6.032715 2.199830 1.321740 12.260675 3.532132 22 C 2.313047 6.492858 7.965927 7.770598 4.786523 23 C 7.377649 5.257628 5.110431 14.436943 4.329314 24 C 2.455896 6.719539 8.645088 5.390219 5.504278 25 C 6.432607 1.322165 1.354816 11.765924 4.084400 26 C 3.735007 7.950678 9.791226 4.831918 6.807999 27 C 2.834481 6.439177 8.540933 4.834573 5.528372 28 C 4.871457 8.791570 10.712806 3.509025 7.897636 29 C 4.217422 7.446912 9.579193 3.511681 6.820478 30 C 5.066254 8.568525 10.617620 2.595390 7.904906 31 C 6.467858 9.696338 11.761272 1.159592 9.225335 32 H 3.327042 4.964209 5.975478 10.936031 2.141888 33 H 2.939738 2.716227 4.201010 9.323296 2.162234 34 H 3.962212 3.304017 3.918041 10.953498 2.197182 35 H 2.797723 5.326777 7.104450 9.325320 2.824356 36 H 4.063496 5.509549 6.830676 11.073367 2.769544 37 H 3.273788 6.411325 7.882645 10.187658 3.500153 38 H 3.758174 2.000482 4.091737 9.617033 1.934365 39 H 5.238241 3.568278 4.854981 11.447921 2.707789 40 H 7.574954 5.907530 5.355628 15.011342 4.726909 41 H 7.550672 5.241573 5.596608 13.919702 4.710246 42 H 6.354485 3.227528 2.150735 12.856306 3.920772 43 H 3.355149 7.339168 8.710678 7.736961 5.802742 44 H 7.157991 2.101002 2.148894 11.966871 4.924219 45 H 4.091408 8.409881 10.102269 5.634196 7.118829 46 H 2.460311 5.628453 7.797385 5.654458 4.721695 47 H 5.835833 9.771844 11.632888 3.488634 8.887481 48 H 4.849656 7.531462 9.719566 3.493040 7.131840 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891776 3.867122 2.493730 0.000000 16 C 3.173290 3.085545 1.393359 3.860590 4.490286 17 C 3.557352 3.645100 1.394742 3.617767 4.905885 18 C 3.671235 4.389520 5.883451 4.290838 2.217207 19 C 4.450873 4.387569 2.448597 4.881513 5.828530 20 C 4.735347 4.804600 2.437983 4.682956 6.160977 21 C 4.826773 2.529446 3.452177 6.031660 5.404310 22 C 3.915530 4.533657 6.174231 4.771492 2.436466 23 C 5.073164 5.078429 2.793470 5.202546 6.524794 24 C 4.936655 5.495295 7.011508 5.345932 3.583926 25 C 5.612032 3.472841 4.080533 6.529462 6.168721 26 C 6.158895 6.674286 8.317521 6.586564 4.723121 27 C 5.213674 5.677178 6.993845 5.423901 4.118815 28 C 7.350135 7.783890 9.412269 7.668377 5.971498 29 C 6.574613 6.944590 8.260487 6.691013 5.503747 30 C 7.530690 7.903233 9.389215 7.715771 6.299608 31 C 8.911129 9.225561 10.690003 9.029068 7.717009 32 H 1.093918 2.827726 2.628515 2.152571 2.111245 33 H 2.842757 1.091800 3.461438 4.175104 2.618508 34 H 2.742826 1.089183 2.866752 4.223814 3.053050 35 H 2.164460 4.178689 3.549738 1.090386 2.748403 36 H 2.171207 4.246977 2.712799 1.092624 3.446396 37 H 2.164374 4.705784 4.022903 1.092559 2.726892 38 H 3.222262 2.418966 2.721295 3.771364 3.750349 39 H 3.737026 3.885826 2.128281 3.605534 4.927427 40 H 5.167453 5.066104 3.424094 5.669150 6.472902 41 H 5.614126 5.714868 3.422368 5.378892 7.016234 42 H 4.981465 2.865658 3.744817 6.269340 5.554749 43 H 4.951056 5.404360 7.173269 5.815707 3.496371 44 H 6.468621 4.455867 4.879417 7.253565 7.021088 45 H 6.341203 6.895798 8.601042 6.865367 4.848991 46 H 4.563310 5.029587 6.129362 4.699318 3.712497 47 H 8.288476 8.711128 10.405274 8.628054 6.867636 48 H 7.039486 7.344138 8.494935 7.041096 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623097 6.790907 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129190 2.423695 0.000000 21 C 3.490678 4.159606 6.817202 4.214685 4.792344 22 C 6.646165 7.273236 1.367401 8.000512 8.541753 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890270 7.761989 1.475671 9.244400 9.134917 25 C 4.665172 4.190956 7.298561 5.279312 4.852619 26 C 9.114728 9.126649 2.510810 10.480564 10.494042 27 C 8.058020 7.516593 2.481969 9.365519 8.895329 28 C 10.301100 10.112686 3.780917 11.659903 11.493281 29 C 9.374966 8.680458 3.761655 10.664435 10.047838 30 C 10.420023 9.915773 4.270280 11.745823 11.293779 31 C 11.766757 11.134306 5.706053 13.077625 12.501993 32 H 2.754564 3.834604 4.311215 3.979142 4.803565 33 H 4.136552 4.474144 3.595200 5.461185 5.726721 34 H 2.925499 4.168557 4.665030 4.208025 5.167774 35 H 4.584851 3.832170 4.099944 5.608365 4.993957 36 H 3.407935 2.989440 5.353598 4.192838 3.844915 37 H 4.580518 4.618215 4.323666 5.546488 5.574701 38 H 4.000052 2.889835 4.899348 5.051136 4.203163 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640064 1.082384 3.408773 41 H 3.838000 2.163553 8.897075 3.398392 1.083083 42 H 3.387764 4.640383 7.064533 4.038733 5.153865 43 H 7.562228 8.310139 2.211255 8.906088 9.565536 44 H 5.550397 4.731346 8.028768 6.047017 5.284419 45 H 9.255532 9.529867 2.741096 10.621642 10.869816 46 H 7.277457 6.543040 2.667871 8.542937 7.913558 47 H 11.242520 11.148998 4.656681 12.608921 12.527318 48 H 9.698939 8.749928 4.629152 10.934649 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793837 8.835347 0.000000 24 C 7.815505 2.539695 9.776173 0.000000 25 C 2.088440 7.703357 5.338614 7.996071 0.000000 26 C 8.937108 3.036213 11.083956 1.399895 9.193744 27 C 7.882835 3.763271 9.709790 1.399801 7.701591 28 C 9.963239 4.416395 12.180086 2.421224 10.007204 29 C 9.026164 4.946946 10.938705 2.420743 8.650860 30 C 10.005028 5.212044 12.116558 2.794831 9.762506 31 C 11.234698 6.624040 13.387477 4.230629 10.839678 32 H 4.831034 4.224204 4.836038 5.693069 5.969556 33 H 3.243692 3.828592 6.113496 4.583683 3.882215 34 H 2.647357 4.487343 5.156660 5.919494 4.135012 35 H 6.336100 4.873696 5.751251 4.903371 6.507527 36 H 6.022386 5.793515 4.350099 6.404970 6.493072 37 H 6.910324 4.663006 5.961830 5.391773 7.550938 38 H 3.710498 5.645987 5.099927 5.567258 3.194687 39 H 4.616707 7.252126 3.371122 7.379535 4.215813 40 H 4.696475 8.505540 2.160668 9.964094 6.001016 41 H 5.604501 9.412644 2.142998 9.806290 5.337803 42 H 1.080399 6.909024 4.871751 8.183104 3.147900 43 H 7.603217 1.079780 9.804559 2.944165 8.505573 44 H 3.132249 8.544233 5.901774 8.590485 1.080246 45 H 9.154299 2.749588 11.339722 2.161278 9.635702 46 H 7.196488 4.020898 8.792429 2.144873 6.898331 47 H 10.862819 5.081889 13.177282 3.404603 10.968126 48 H 9.294870 5.885240 11.078794 3.404178 8.681298 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074901 7.518573 8.387756 33 H 5.724531 4.787447 6.794025 6.022738 6.923358 34 H 6.984823 6.322462 8.189306 7.630325 8.475155 35 H 6.201069 4.735827 7.148514 5.915675 7.027978 36 H 7.666706 6.401592 8.731071 7.638428 8.720964 37 H 6.497553 5.640482 7.608573 6.886956 7.780754 38 H 6.924799 5.149654 7.760952 6.221445 7.457361 39 H 8.772278 6.956581 9.650653 8.027888 9.321812 40 H 11.142440 10.192719 12.370516 11.518834 12.544972 41 H 11.187980 9.439862 12.114739 10.513993 11.810253 42 H 9.236948 8.417013 10.346127 9.618813 10.521036 43 H 2.934375 4.300239 4.263921 5.301909 5.288477 44 H 9.791065 8.146018 10.496815 8.975565 10.125428 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236346 3.322796 0.000000 34 H 9.838717 2.599356 1.779409 0.000000 35 H 8.276805 3.058763 4.259729 4.719460 0.000000 36 H 10.007191 2.497067 4.737581 4.538239 1.776550 37 H 9.099220 2.478860 4.892901 4.857141 1.774753 38 H 8.622210 4.034567 2.556312 3.475369 3.465764 39 H 10.471528 4.284518 4.507675 4.623009 3.500549 40 H 13.903424 4.514610 6.141097 4.682127 6.489103 41 H 12.955063 5.776762 6.575481 6.169359 5.545292 42 H 11.799484 4.751295 3.639662 2.544306 6.733425 43 H 6.629436 5.160914 4.660312 5.261535 5.932038 44 H 11.106794 6.907170 4.771392 5.186528 7.116376 45 H 4.584848 6.835915 5.985251 7.040338 6.638602 46 H 4.601286 5.572674 4.241917 5.787927 3.924642 47 H 2.673355 8.952497 7.710910 9.048746 8.151737 48 H 2.675252 8.048001 6.473050 8.134690 6.157095 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807083 0.000000 39 H 3.112141 4.660655 2.414706 0.000000 40 H 5.009896 6.209480 6.026413 4.947787 0.000000 41 H 4.499239 6.267764 4.753834 2.497873 4.296042 42 H 6.248805 7.041073 4.525595 5.267594 4.288030 43 H 6.833538 5.631226 6.633602 8.310242 9.343363 44 H 7.179932 8.307797 3.719946 4.594409 6.798946 45 H 7.953377 6.666531 7.480537 9.285832 11.195880 46 H 5.599781 5.074422 4.191315 5.927640 9.422285 47 H 9.703206 8.499262 8.807752 10.712409 13.282485 48 H 7.902979 7.329417 6.275494 7.992186 11.846268 41 42 43 44 45 41 H 0.000000 42 H 6.055934 0.000000 43 H 10.455586 7.578054 0.000000 44 H 5.572005 4.163240 9.349231 0.000000 45 H 11.632935 9.331805 2.300112 10.314445 0.000000 46 H 8.414614 7.799075 4.763048 7.313911 4.292613 47 H 13.168797 11.199457 4.723373 11.467296 2.457634 48 H 10.448743 9.981389 6.318033 8.882825 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629149 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7531232299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7109490102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000149 -0.000001855 -0.000001163 2 9 0.000000066 -0.000001234 -0.000000428 3 9 0.000000018 0.000000856 -0.000000279 4 8 0.000000033 0.000000845 0.000000300 5 7 0.000000003 -0.000000446 0.000001384 6 7 0.000000013 -0.000000169 -0.000000669 7 7 -0.000000035 0.000000248 0.000002039 8 7 -0.000000096 -0.000000490 0.000002525 9 7 -0.000000013 0.000001014 0.000000307 10 6 0.000000038 0.000000041 -0.000000123 11 6 -0.000000048 -0.000000261 -0.000000891 12 6 0.000000084 -0.000000562 0.000000748 13 6 -0.000000014 0.000000382 -0.000000120 14 6 0.000000027 0.000000540 -0.000001597 15 6 -0.000000058 -0.000000654 -0.000000890 16 6 -0.000000057 -0.000000267 -0.000000319 17 6 -0.000000040 0.000001075 0.000000059 18 6 0.000000111 -0.000000990 -0.000000746 19 6 0.000000152 -0.000000209 -0.000000256 20 6 -0.000000057 0.000001366 -0.000000016 21 6 0.000000135 -0.000000898 0.000002037 22 6 0.000000057 -0.000001240 -0.000000805 23 6 -0.000000172 0.000000690 -0.000000302 24 6 0.000000041 -0.000000330 -0.000000445 25 6 0.000000035 0.000000254 0.000002616 26 6 0.000000054 -0.000000825 -0.000000580 27 6 -0.000000043 0.000000610 -0.000000103 28 6 0.000000071 -0.000000533 -0.000000241 29 6 -0.000000182 0.000000902 0.000000035 30 6 -0.000000049 0.000000363 -0.000000112 31 6 -0.000000017 0.000000936 0.000000260 32 1 0.000000013 -0.000000681 -0.000001304 33 1 -0.000000008 -0.000000666 0.000000838 34 1 0.000000077 -0.000001374 0.000000377 35 1 -0.000000053 0.000001100 -0.000001356 36 1 -0.000000047 0.000000891 -0.000001679 37 1 -0.000000043 0.000000369 -0.000002255 38 1 -0.000000178 0.000000899 0.000000717 39 1 -0.000000083 0.000001694 0.000000193 40 1 0.000000017 -0.000000714 -0.000000523 41 1 -0.000000130 0.000002036 0.000000063 42 1 0.000000078 -0.000001523 0.000001635 43 1 0.000000117 -0.000002089 -0.000000934 44 1 -0.000000035 0.000000761 0.000003104 45 1 0.000000104 -0.000001473 -0.000000961 46 1 -0.000000029 0.000000900 0.000000015 47 1 0.000000073 -0.000000842 -0.000000538 48 1 -0.000000080 0.000001551 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000861 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 0.000000094 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= -2.55D-11 DEPred=-4.43D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.02549631D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85645 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93314 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20850 0.00000 0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92903 A55 2.14081 0.00000 0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00001 -0.00001 -0.00589 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82994 -0.00000 0.00000 -0.00002 -0.00002 -2.82996 D6 -0.74459 -0.00000 0.00000 -0.00002 -0.00002 -0.74461 D7 1.37092 0.00000 0.00000 -0.00002 -0.00002 1.37091 D8 3.03571 -0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 -0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 -0.00000 0.00000 0.00001 0.00001 -1.03266 D11 1.05083 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0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.773233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717576 2.594864 2 9 0 -3.548886 -0.960025 1.777148 3 9 0 -6.994212 -0.946805 -1.385135 4 8 0 -0.814736 0.224337 -1.276513 5 7 0 -2.100909 2.015157 0.698655 6 7 0 1.550646 -1.061453 0.252429 7 7 0 -1.835354 2.723432 -0.423128 8 7 0 -3.641131 3.568937 0.632079 9 7 0 8.615228 1.015977 -1.665438 10 6 0 -1.510280 -0.227856 -0.142814 11 6 0 -0.881164 -1.590419 0.278635 12 6 0 -1.349930 0.812090 0.993757 13 6 0 -2.997593 -0.431976 -0.467436 14 6 0 -0.814170 -2.562911 -0.903289 15 6 0 0.483998 -1.421553 0.894138 16 6 0 -3.942758 -0.784137 0.493863 17 6 0 -3.470351 -0.264300 -1.768855 18 6 0 2.651112 -0.991312 1.079926 19 6 0 -5.287146 -0.962660 0.219549 20 6 0 -4.810678 -0.434032 -2.097309 21 6 0 -3.184568 2.525717 1.303078 22 6 0 2.406354 -1.310021 2.386946 23 6 0 -5.698074 -0.780133 -1.091671 24 6 0 3.944760 -0.575508 0.504435 25 6 0 -2.785609 3.642716 -0.415855 26 6 0 5.143241 -0.716560 1.213980 27 6 0 3.977283 -0.024052 -0.781754 28 6 0 6.345946 -0.307066 0.661184 29 6 0 5.175272 0.386853 -1.344807 30 6 0 6.365652 0.248574 -0.623062 31 6 0 7.609884 0.672932 -1.200404 32 1 0 -1.538168 -2.008862 1.046690 33 1 0 -0.293303 1.071706 1.084118 34 1 0 -1.708864 0.423960 1.946040 35 1 0 -0.148187 -2.172049 -1.673118 36 1 0 -1.807147 -2.710095 -1.334754 37 1 0 -0.434976 -3.531398 -0.568731 38 1 0 -0.996067 1.174851 -1.371539 39 1 0 -2.754127 -0.000383 -2.537227 40 1 0 -5.985245 -1.232229 1.001563 41 1 0 -5.166313 -0.301520 -3.111721 42 1 0 -3.592538 2.113105 2.214436 43 1 0 3.089859 -1.315464 3.222838 44 1 0 -2.856132 4.391346 -1.191425 45 1 0 5.145774 -1.161754 2.202965 46 1 0 3.049083 0.078191 -1.331571 47 1 0 7.270720 -0.420725 1.215316 48 1 0 5.193855 0.815770 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742498 4.676589 0.000000 4 O 4.605630 4.266513 6.290414 0.000000 5 N 5.066104 3.480157 6.087677 2.960163 0.000000 6 N 2.560480 5.323559 8.701113 3.096119 4.795676 7 N 5.960107 4.620093 6.403899 2.831149 1.352985 8 N 7.148102 4.672386 5.975302 4.776776 2.188824 9 N 9.352004 12.795376 15.734857 9.471124 11.019206 10 C 3.850974 2.894519 5.668665 1.404825 2.467392 11 C 2.836694 3.124048 6.368024 2.390865 3.829409 12 C 3.657726 2.930784 6.372657 2.405413 1.448594 13 C 5.008643 2.370848 4.132818 2.418722 2.855218 14 C 3.924684 4.151223 6.406004 2.812125 5.018030 15 C 1.746906 4.154138 7.832248 3.017845 4.304757 16 C 5.227046 1.353844 3.587264 3.733065 3.357141 17 C 6.243274 3.614462 3.609800 2.744714 3.627657 18 C 2.535912 6.239156 9.955440 4.363795 5.636127 19 C 6.532827 2.334024 2.342933 4.863087 4.387373 20 C 7.389338 4.108552 2.353285 4.132155 4.599868 21 C 5.930198 3.536647 5.813630 4.191270 1.341758 22 C 1.716892 5.996602 10.135639 5.113767 5.850005 23 C 7.487787 3.589080 1.339356 4.989000 4.894742 24 C 3.983820 7.610675 11.107180 5.144349 6.580226 25 C 7.092857 5.155296 6.302027 4.038612 2.088035 26 C 4.711248 8.713754 12.414757 6.525744 7.759224 27 C 4.967389 8.004202 11.026752 4.823892 6.579849 28 C 6.084896 9.978949 13.511348 7.437232 8.760336 29 C 6.286412 9.363312 12.242410 5.992601 7.731101 30 C 6.763059 10.272282 13.434867 7.210101 8.749309 31 C 8.194839 11.664069 14.694806 8.436898 9.985364 32 H 2.779296 2.382565 6.067137 3.302696 4.078055 33 H 3.339784 3.899620 7.421171 2.561739 2.075120 34 H 3.325774 2.308597 6.396142 3.350248 2.059509 35 H 4.385401 4.993804 6.960762 2.518778 5.193372 36 H 4.793110 3.972447 5.478812 3.098251 5.152578 37 H 3.834857 4.670283 7.097198 3.840666 5.928396 38 H 5.210820 4.581354 6.362339 0.972311 2.492487 39 H 6.448012 4.490700 4.494592 2.324034 3.867819 40 H 6.939635 2.571278 2.606877 5.834841 5.072015 41 H 8.342146 5.191410 2.595902 4.751919 5.411345 42 H 5.804302 3.104393 5.821628 4.844622 2.128883 43 H 2.454333 6.803623 11.093143 6.153130 6.663979 44 H 8.041782 6.158694 6.757004 4.640960 3.128744 45 H 4.446544 8.707417 12.660961 7.039580 8.054199 46 H 4.890843 7.367171 10.095606 3.866973 5.864816 47 H 6.788564 10.847597 14.509562 8.485276 9.696798 48 H 7.106886 9.825597 12.351842 6.130628 7.992958 6 7 8 9 10 6 N 0.000000 7 N 5.123156 0.000000 8 N 6.967008 2.255920 0.000000 9 N 7.609353 10.661773 12.728494 0.000000 10 C 3.196931 2.982340 4.422288 10.314622 0.000000 11 C 2.488814 4.473506 5.861851 10.037639 1.558840 12 C 3.531724 2.428256 3.602863 10.315875 1.548868 13 C 4.647680 3.362939 4.198854 11.763903 1.535951 14 C 3.030251 5.405441 6.924495 10.114488 2.552523 15 C 1.295840 4.929045 6.479997 8.866222 2.545059 16 C 5.505696 4.193455 4.365700 12.868800 2.575220 17 C 5.470965 3.662067 4.526296 12.153643 2.547002 18 C 1.378657 6.015552 7.783879 6.865633 4.403991 19 C 6.838585 5.090695 4.838896 14.168422 3.864707 20 C 6.810387 4.650270 4.984091 13.510884 3.841248 21 C 6.032737 2.199831 1.321740 12.260775 3.532140 22 C 2.313047 6.492869 7.965920 7.770599 4.786521 23 C 7.377648 5.257615 5.110453 14.436961 4.329314 24 C 2.455897 6.719605 8.645141 5.390219 5.504293 25 C 6.432645 1.322165 1.354817 11.766066 4.084403 26 C 3.735006 7.950752 9.791287 4.831918 6.808014 27 C 2.834485 6.439257 8.541003 4.834573 5.528393 28 C 4.871456 8.791662 10.712888 3.509025 7.897656 29 C 4.217424 7.447010 9.579285 3.511681 6.820502 30 C 5.066254 8.568628 10.617716 2.595390 7.904930 31 C 6.467857 9.696454 11.761386 1.159592 9.225362 32 H 3.327041 4.964200 5.975466 10.936030 2.141886 33 H 2.939766 2.716231 4.201007 9.323363 2.162234 34 H 3.962219 3.304016 3.918039 10.953545 2.197182 35 H 2.797712 5.326794 7.104471 9.325290 2.824360 36 H 4.063489 5.509544 6.830679 11.073341 2.769542 37 H 3.273779 6.411330 7.882648 10.187619 3.500153 38 H 3.758202 2.000497 4.091760 9.617101 1.934365 39 H 5.238237 3.568294 4.855030 11.447936 2.707788 40 H 7.574960 5.907503 5.355612 15.011367 4.726909 41 H 7.550665 5.241580 5.596665 13.919713 4.710246 42 H 6.354497 3.227528 2.150735 12.856387 3.920781 43 H 3.355150 7.339174 8.710663 7.736961 5.802739 44 H 7.158033 2.101002 2.148895 11.967034 4.924220 45 H 4.091405 8.409945 10.102318 5.634196 7.118840 46 H 2.460317 5.628524 7.797448 5.654458 4.721715 47 H 5.835831 9.771940 11.632974 3.488633 8.887501 48 H 4.849659 7.531567 9.719669 3.493039 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525448 2.529343 0.000000 14 C 1.532049 3.908510 3.081913 0.000000 15 C 1.506993 2.891777 3.867121 2.493729 0.000000 16 C 3.173290 3.085545 1.393359 3.860587 4.490288 17 C 3.557344 3.645109 1.394742 3.617749 4.905878 18 C 3.671236 4.389536 5.883456 4.290833 2.217207 19 C 4.450871 4.387573 2.448597 4.881504 5.828530 20 C 4.735337 4.804610 2.437983 4.682935 6.160969 21 C 4.826773 2.529446 3.452192 6.031665 5.404309 22 C 3.915530 4.533652 6.174230 4.771495 2.436466 23 C 5.073157 5.078438 2.793471 5.202528 6.524789 24 C 4.936656 5.495326 7.011519 5.345921 3.583926 25 C 5.612034 3.472841 4.080528 6.529469 6.168730 26 C 6.158893 6.674320 8.317532 6.586547 4.723120 27 C 5.213678 5.677216 6.993862 5.423892 4.118818 28 C 7.350133 7.783934 9.412285 7.668356 5.971497 29 C 6.574616 6.944636 8.260507 6.690999 5.503749 30 C 7.530690 7.903281 9.389234 7.715752 6.299609 31 C 8.911129 9.225616 10.690025 9.029045 7.717009 32 H 1.093918 2.827720 2.628511 2.152571 2.111246 33 H 2.842762 1.091800 3.461440 4.175109 2.618516 34 H 2.742818 1.089183 2.866760 4.223808 3.053041 35 H 2.164459 4.178694 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712791 1.092624 3.446396 37 H 2.164373 4.705783 4.022896 1.092559 2.726893 38 H 3.222266 2.418975 2.721287 3.771367 3.750360 39 H 3.737015 3.885836 2.128281 3.605515 4.927418 40 H 5.167452 5.066107 3.424095 5.669143 6.472904 41 H 5.614114 5.714880 3.422368 5.378866 7.016224 42 H 4.981463 2.865657 3.744841 6.269343 5.554741 43 H 4.951057 5.404352 7.173267 5.815712 3.496371 44 H 6.468624 4.455866 4.879406 7.253573 7.021100 45 H 6.341197 6.895826 8.601049 6.865347 4.848987 46 H 4.563317 5.029619 6.129379 4.699316 3.712502 47 H 8.288472 8.711173 10.405289 8.628030 6.867635 48 H 7.039491 7.344188 8.494959 7.041084 6.135957 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790906 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490676 4.159644 6.817218 4.214694 4.792388 22 C 6.646168 7.273230 1.367401 8.000513 8.541747 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890283 7.761994 1.475671 9.244410 9.134920 25 C 4.665148 4.190973 7.298596 5.279291 4.852635 26 C 9.114742 9.126654 2.510810 10.480574 10.494044 27 C 8.058038 7.516604 2.481970 9.365535 8.895337 28 C 10.301118 10.112695 3.780917 11.659917 11.493287 29 C 9.374988 8.680472 3.761655 10.664454 10.047850 30 C 10.420044 9.915787 4.270280 11.745841 11.293790 31 C 11.766781 11.134323 5.706052 13.077646 12.502006 32 H 2.754564 3.834595 4.311215 3.979138 4.803554 33 H 4.136554 4.474148 3.595225 5.461189 5.726726 34 H 2.925508 4.168570 4.665034 4.208038 5.167791 35 H 4.584852 3.832158 4.099935 5.608360 4.993942 36 H 3.407930 2.989416 5.353594 4.192825 3.844886 37 H 4.580511 4.618195 4.323661 5.546472 5.574674 38 H 4.000043 2.889826 4.899373 5.051126 4.203153 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387778 4.640430 7.064538 4.038762 5.153922 43 H 7.562230 8.310132 2.211255 8.906090 9.565530 44 H 5.550368 4.731357 8.028810 6.046988 5.284426 45 H 9.255541 9.529868 2.741095 10.621647 10.869814 46 H 7.277476 6.543052 2.667871 8.542953 7.913568 47 H 11.242538 11.149007 4.656681 12.608935 12.527323 48 H 9.698964 8.749946 4.629152 10.934671 10.085223 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793869 8.835345 0.000000 24 C 7.815545 2.539695 9.776178 0.000000 25 C 2.088440 7.703361 5.338611 7.996137 0.000000 26 C 8.937153 3.036214 11.083961 1.399896 9.193819 27 C 7.882891 3.763269 9.709801 1.399801 7.701674 28 C 9.963302 4.416396 12.180095 2.421224 10.007302 29 C 9.026237 4.946945 10.938719 2.420743 8.650966 30 C 10.005103 5.212044 12.116572 2.794831 9.762617 31 C 11.234787 6.624040 13.387493 4.230629 10.839807 32 H 4.831022 4.224206 4.836029 5.693069 5.969545 33 H 3.243687 3.828594 6.113502 4.583723 3.882216 34 H 2.647354 4.487328 5.156677 5.919512 4.135010 35 H 6.336115 4.873694 5.751239 4.903355 6.507548 36 H 6.022390 5.793518 4.350076 6.404959 6.493071 37 H 6.910324 4.663015 5.961806 5.391758 7.550944 38 H 3.710519 5.645996 5.099917 5.567298 3.194706 39 H 4.616752 7.252117 3.371122 7.379537 4.215848 40 H 4.696473 8.505543 2.160668 9.964106 6.000986 41 H 5.604555 9.412636 2.142998 9.806289 5.337831 42 H 1.080399 6.908999 4.871801 8.183129 3.147900 43 H 7.603196 1.079780 9.804557 2.944165 8.505572 44 H 3.132249 8.544243 5.901761 8.590559 1.080245 45 H 9.154334 2.749591 11.339722 2.161278 9.635765 46 H 7.196538 4.020896 8.792441 2.144873 6.898405 47 H 10.862885 5.081891 13.177290 3.404603 10.968228 48 H 9.294951 5.885239 11.078813 3.404178 8.681415 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786743 1.386019 2.424047 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807294 6.140267 8.074898 7.518575 8.387756 33 H 5.724576 4.787491 6.794079 6.022791 6.923416 34 H 6.984844 6.322487 8.189336 7.630359 8.475190 35 H 6.201048 4.735813 7.148489 5.915656 7.027954 36 H 7.666689 6.401583 8.731050 7.638413 8.720944 37 H 6.497529 5.640469 7.608542 6.886934 7.780725 38 H 6.924843 5.149702 7.761005 6.221501 7.457420 39 H 8.772279 6.956589 9.650659 8.027900 9.321822 40 H 11.142452 10.192736 12.370531 11.518854 12.544992 41 H 11.187978 9.439867 12.114741 10.514001 11.810260 42 H 9.236978 8.417054 10.346173 9.618869 10.521094 43 H 2.934378 4.300235 4.263923 5.301906 5.288476 44 H 9.791151 8.146112 10.496927 8.975686 10.125556 45 H 1.084572 3.401218 2.132602 3.871142 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236409 3.322798 0.000000 34 H 9.838758 2.599344 1.779409 0.000000 35 H 8.276778 3.058763 4.259736 4.719457 0.000000 36 H 10.007167 2.497069 4.737582 4.538234 1.776550 37 H 9.099185 2.478858 4.892908 4.857131 1.774753 38 H 8.622274 4.034567 2.556319 3.475377 3.465774 39 H 10.471541 4.284507 4.507679 4.623021 3.500534 40 H 13.903446 4.514608 6.141102 4.682140 6.489099 41 H 12.955073 5.776749 6.575488 6.169377 5.545272 42 H 11.799555 4.751282 3.639654 2.544302 6.733437 43 H 6.629436 5.160916 4.660310 5.261517 5.932038 44 H 11.106943 6.907159 4.771394 5.186527 7.116400 45 H 4.584848 6.835908 5.985292 7.040352 6.638580 46 H 4.601286 5.572681 4.241953 5.787948 3.924636 47 H 2.673354 8.952492 7.710967 9.048778 8.151710 48 H 2.675252 8.048005 6.473103 8.134727 6.157078 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968880 4.807089 0.000000 39 H 3.112114 4.660634 2.414700 0.000000 40 H 5.009887 6.209467 6.026403 4.947787 0.000000 41 H 4.499205 6.267731 4.753825 2.497873 4.296041 42 H 6.248811 7.041068 4.525616 5.267643 4.288049 43 H 6.833543 5.631237 6.633609 8.310233 9.343367 44 H 7.179930 8.307805 3.719963 4.594439 6.798908 45 H 7.953359 6.666504 7.480576 9.285830 11.195888 46 H 5.599778 5.074418 4.191360 5.927649 9.422302 47 H 9.703182 8.499227 8.807807 10.712415 13.282501 48 H 7.902966 7.329398 6.275554 7.992202 11.846292 41 42 43 44 45 41 H 0.000000 42 H 6.056000 0.000000 43 H 10.455578 7.578021 0.000000 44 H 5.572026 4.163240 9.349236 0.000000 45 H 11.632928 9.331823 2.300120 10.314519 0.000000 46 H 8.414621 7.799113 4.763043 7.313994 4.292612 47 H 13.168799 11.199505 4.723378 11.467413 2.457635 48 H 10.448756 9.981454 6.318030 8.882959 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832963 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7513399470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7091657499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3233 561. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3437 2641. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000091 -0.000001485 -0.000001120 2 9 0.000000077 -0.000001220 -0.000000547 3 9 -0.000000265 0.000000957 -0.000000307 4 8 0.000000176 0.000001005 0.000000406 5 7 0.000000061 -0.000000739 0.000001166 6 7 -0.000000177 -0.000000176 -0.000000784 7 7 -0.000000151 0.000000130 0.000002291 8 7 -0.000000160 -0.000000219 0.000002415 9 7 -0.000000292 0.000001291 0.000000546 10 6 -0.000000356 0.000000212 0.000000220 11 6 0.000000083 -0.000000036 -0.000001064 12 6 0.000000072 -0.000000740 0.000000452 13 6 -0.000000142 0.000000299 -0.000000041 14 6 -0.000000008 0.000000636 -0.000001571 15 6 0.000000202 -0.000000766 -0.000000882 16 6 0.000000296 -0.000000303 -0.000000224 17 6 0.000000076 0.000001149 0.000000155 18 6 -0.000000024 -0.000000401 -0.000000568 19 6 -0.000000145 -0.000000185 -0.000000470 20 6 -0.000000178 0.000001410 -0.000000089 21 6 0.000000396 -0.000001116 0.000001814 22 6 0.000000149 -0.000002164 -0.000000929 23 6 0.000000201 0.000000678 -0.000000083 24 6 0.000000006 -0.000000312 -0.000000568 25 6 0.000000122 0.000000272 0.000002562 26 6 0.000000206 -0.000000862 -0.000000722 27 6 -0.000000033 0.000000488 -0.000000108 28 6 -0.000000095 -0.000000234 -0.000000728 29 6 0.000000247 0.000000835 0.000000266 30 6 -0.000000012 0.000000470 0.000000168 31 6 0.000000025 0.000000567 0.000000075 32 1 0.000000025 -0.000000799 -0.000001126 33 1 0.000000063 -0.000000811 0.000000792 34 1 0.000000077 -0.000001325 0.000000359 35 1 -0.000000041 0.000001076 -0.000001407 36 1 -0.000000012 0.000000846 -0.000001641 37 1 0.000000026 0.000000353 -0.000002299 38 1 -0.000000117 0.000000784 0.000001008 39 1 -0.000000192 0.000001662 0.000000161 40 1 0.000000070 -0.000000678 -0.000000497 41 1 -0.000000133 0.000002089 0.000000082 42 1 -0.000000029 -0.000001480 0.000001619 43 1 0.000000153 -0.000002174 -0.000000946 44 1 -0.000000116 0.000000850 0.000003119 45 1 0.000000060 -0.000001482 -0.000000818 46 1 -0.000000142 0.000000811 -0.000000075 47 1 -0.000000012 -0.000000728 -0.000000475 48 1 -0.000000131 0.000001564 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000000875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000798 RMS 0.000000168 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= 1.77D-11 DEPred=-3.77D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.38865626D-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= 3.14411412D-03 Quartic linear search produced a step of -0.59206. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 -0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 0.00000 2.71327 A1 1.56029 -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 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.194402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717609 2.594864 2 9 0 -3.548881 -0.960039 1.777151 3 9 0 -6.994221 -0.946762 -1.385117 4 8 0 -0.814730 0.224314 -1.276512 5 7 0 -2.100887 2.015148 0.698643 6 7 0 1.550641 -1.061470 0.252431 7 7 0 -1.835311 2.723420 -0.423136 8 7 0 -3.641098 3.568939 0.632043 9 7 0 8.615199 1.016048 -1.665428 10 6 0 -1.510277 -0.227873 -0.142812 11 6 0 -0.881168 -1.590438 0.278638 12 6 0 -1.349922 0.812075 0.993755 13 6 0 -2.997593 -0.431981 -0.467432 14 6 0 -0.814179 -2.562931 -0.903286 15 6 0 0.483995 -1.421577 0.894140 16 6 0 -3.942757 -0.784139 0.493869 17 6 0 -3.470353 -0.264291 -1.768847 18 6 0 2.651108 -0.991331 1.079925 19 6 0 -5.287148 -0.962647 0.219559 20 6 0 -4.810683 -0.434007 -2.097297 21 6 0 -3.184551 2.525717 1.303050 22 6 0 2.406355 -1.310053 2.386944 23 6 0 -5.698079 -0.780106 -1.091658 24 6 0 3.944751 -0.575513 0.504435 25 6 0 -2.785560 3.642711 -0.415878 26 6 0 5.143234 -0.716547 1.213982 27 6 0 3.977269 -0.024058 -0.781754 28 6 0 6.345934 -0.307035 0.661188 29 6 0 5.175253 0.386864 -1.344805 30 6 0 6.365633 0.248605 -0.623058 31 6 0 7.609860 0.672983 -1.200397 32 1 0 -1.538173 -2.008878 1.046694 33 1 0 -0.293292 1.071681 1.084121 34 1 0 -1.708865 0.423953 1.946037 35 1 0 -0.148196 -2.172071 -1.673115 36 1 0 -1.807157 -2.710113 -1.334748 37 1 0 -0.434987 -3.531419 -0.568728 38 1 0 -0.996050 1.174831 -1.371536 39 1 0 -2.754131 -0.000374 -2.537220 40 1 0 -5.985246 -1.232214 1.001574 41 1 0 -5.166322 -0.301483 -3.111707 42 1 0 -3.592537 2.113109 2.214403 43 1 0 3.089861 -1.315501 3.222834 44 1 0 -2.856067 4.391342 -1.191450 45 1 0 5.145771 -1.161738 2.202968 46 1 0 3.049068 0.078172 -1.331573 47 1 0 7.270708 -0.420679 1.215323 48 1 0 5.193831 0.815781 -2.340302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442551 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066115 3.480173 6.087667 2.960156 0.000000 6 N 2.560480 5.323550 8.701114 3.096108 4.795659 7 N 5.960110 4.620115 6.403905 2.831142 1.352985 8 N 7.148118 4.672410 5.975276 4.776762 2.188824 9 N 9.352004 12.795356 15.734840 9.471096 11.019144 10 C 3.850978 2.894518 5.668665 1.404825 2.467389 11 C 2.836694 3.124042 6.368030 2.390864 3.829409 12 C 3.657735 2.930788 6.372649 2.405412 1.448594 13 C 5.008647 2.370847 4.132818 2.418723 2.855215 14 C 3.924681 4.151217 6.406019 2.812123 5.018028 15 C 1.746906 4.154133 7.832252 3.017842 4.304755 16 C 5.227049 1.353844 3.587265 3.733065 3.357146 17 C 6.243281 3.614462 3.609800 2.744716 3.627643 18 C 2.535912 6.239148 9.955441 4.363786 5.636112 19 C 6.532831 2.334025 2.342933 4.863088 4.387373 20 C 7.389345 4.108552 2.353286 4.132156 4.599852 21 C 5.930217 3.536665 5.813600 4.191258 1.341758 22 C 1.716892 5.996599 10.135643 5.113764 5.850005 23 C 7.487793 3.589080 1.339357 4.989001 4.894733 24 C 3.983820 7.610663 11.107176 5.144333 6.580197 25 C 7.092865 5.155322 6.302024 4.038601 2.088036 26 C 4.711249 8.713743 12.414754 6.525727 7.759190 27 C 4.967388 8.004186 11.026742 4.823871 6.579812 28 C 6.084897 9.978935 13.511341 7.437212 8.760292 29 C 6.286411 9.363294 12.242397 5.992577 7.731054 30 C 6.763060 10.272265 13.434856 7.210077 8.749259 31 C 8.194839 11.664050 14.694791 8.436873 9.985308 32 H 2.779296 2.382557 6.067146 3.302696 4.078060 33 H 3.339787 3.899620 7.421165 2.561741 2.075120 34 H 3.325792 2.308596 6.396127 3.350247 2.059509 35 H 4.385398 4.993798 6.960774 2.518774 5.193365 36 H 4.793108 3.972440 5.478830 3.098251 5.152577 37 H 3.834851 4.670276 7.097217 3.840663 5.928394 38 H 5.210819 4.581359 6.362342 0.972311 2.492476 39 H 6.448020 4.490700 4.494592 2.324036 3.867799 40 H 6.939637 2.571278 2.606877 5.834842 5.072019 41 H 8.342154 5.191410 2.595902 4.751921 5.411325 42 H 5.804328 3.104405 5.821581 4.844610 2.128884 43 H 2.454333 6.803621 11.093147 6.153128 6.663981 44 H 8.041787 6.158722 6.757009 4.640949 3.128744 45 H 4.446547 8.707410 12.660963 7.039567 8.054170 46 H 4.890842 7.367156 10.095594 3.866953 5.864784 47 H 6.788565 10.847584 14.509557 8.485256 9.696752 48 H 7.106885 9.825578 12.351824 6.130603 7.992908 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609353 10.661687 12.728411 0.000000 10 C 3.196923 2.982341 4.422282 10.314600 0.000000 11 C 2.488813 4.473505 5.861850 10.037637 1.558840 12 C 3.531713 2.428256 3.602863 10.315837 1.548867 13 C 4.647676 3.362947 4.198845 11.763882 1.535951 14 C 3.030254 5.405438 6.924488 10.114501 2.552522 15 C 1.295839 4.929036 6.479995 8.866221 2.545058 16 C 5.505690 4.193471 4.365705 12.868780 2.575219 17 C 5.470964 3.662065 4.526266 12.153623 2.547002 18 C 1.378657 6.015524 7.783863 6.865633 4.403985 19 C 6.838582 5.090710 4.838894 14.168404 3.864707 20 C 6.810388 4.650269 4.984055 13.510866 3.841248 21 C 6.032724 2.199831 1.321740 12.260712 3.532133 22 C 2.313047 6.492857 7.965923 7.770599 4.786521 23 C 7.377648 5.257622 5.110431 14.436943 4.329314 24 C 2.455896 6.719559 8.645107 5.390219 5.504282 25 C 6.432619 1.322165 1.354816 11.765969 4.084401 26 C 3.735007 7.950699 9.791248 4.831918 6.808003 27 C 2.834482 6.439203 8.540959 4.834573 5.528377 28 C 4.871456 8.791597 10.712835 3.509025 7.897641 29 C 4.217422 7.446944 9.579226 3.511681 6.820484 30 C 5.066254 8.568557 10.617654 2.595390 7.904912 31 C 6.467857 9.696375 11.761312 1.159592 9.225342 32 H 3.327042 4.964206 5.975472 10.936030 2.141887 33 H 2.939750 2.716227 4.201009 9.323322 2.162234 34 H 3.962217 3.304016 3.918041 10.953518 2.197181 35 H 2.797715 5.326785 7.104457 9.325302 2.824358 36 H 4.063492 5.509547 6.830674 11.073352 2.769543 37 H 3.273785 6.411327 7.882644 10.187643 3.500153 38 H 3.758183 2.000487 4.091743 9.617052 1.934365 39 H 5.238238 3.568282 4.854991 11.447917 2.707789 40 H 7.574956 5.907521 5.355619 15.011348 4.726909 41 H 7.550668 5.241573 5.596619 13.919696 4.710246 42 H 6.354492 3.227528 2.150735 12.856339 3.920773 43 H 3.355150 7.339163 8.710670 7.736963 5.802739 44 H 7.158004 2.101002 2.148895 11.966921 4.924219 45 H 4.091407 8.409898 10.102286 5.634197 7.118832 46 H 2.460312 5.628477 7.797408 5.654457 4.721699 47 H 5.835833 9.771872 11.632918 3.488634 8.887486 48 H 4.849657 7.531497 9.719604 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860588 4.490287 17 C 3.557350 3.645102 1.394742 3.617762 4.905882 18 C 3.671235 4.389526 5.883452 4.290836 2.217207 19 C 4.450872 4.387570 2.448597 4.881509 5.828530 20 C 4.735345 4.804602 2.437983 4.682951 6.160975 21 C 4.826772 2.529446 3.452178 6.031660 5.404310 22 C 3.915530 4.533654 6.174230 4.771494 2.436466 23 C 5.073163 5.078431 2.793470 5.202541 6.524793 24 C 4.936655 5.495307 7.011510 5.345926 3.583926 25 C 5.612033 3.472841 4.080530 6.529464 6.168723 26 C 6.158894 6.674298 8.317523 6.586557 4.723121 27 C 5.213674 5.677193 6.993847 5.423894 4.118816 28 C 7.350134 7.783906 9.412273 7.668368 5.971498 29 C 6.574613 6.944607 8.260490 6.691004 5.503747 30 C 7.530689 7.903251 9.389218 7.715761 6.299608 31 C 8.911127 9.225581 10.690006 9.029056 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742822 1.089183 2.866753 4.223811 3.053048 35 H 2.164460 4.178692 3.549739 1.090386 2.748400 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726893 38 H 3.222264 2.418971 2.721290 3.771366 3.750353 39 H 3.737024 3.885829 2.128281 3.605531 4.927424 40 H 5.167453 5.066104 3.424095 5.669147 6.472903 41 H 5.614124 5.714870 3.422368 5.378886 7.016231 42 H 4.981462 2.865658 3.744820 6.269338 5.554747 43 H 4.951056 5.404354 7.173268 5.815710 3.496371 44 H 6.468622 4.455866 4.879413 7.253568 7.021091 45 H 6.341201 6.895808 8.601044 6.865360 4.848990 46 H 4.563310 5.029600 6.129364 4.699312 3.712498 47 H 8.288474 8.711144 10.405277 8.628044 6.867636 48 H 7.039485 7.344158 8.494938 7.041086 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490673 4.159613 6.817208 4.214683 4.792352 22 C 6.646167 7.273233 1.367401 8.000514 8.541751 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890274 7.761988 1.475671 9.244403 9.134915 25 C 4.665163 4.190958 7.298571 5.279303 4.852620 26 C 9.114733 9.126648 2.510810 10.480568 10.494040 27 C 8.058024 7.516592 2.481969 9.365522 8.895326 28 C 10.301106 10.112685 3.780917 11.659908 11.493279 29 C 9.374971 8.680456 3.761655 10.664438 10.047835 30 C 10.420029 9.915772 4.270280 11.745827 11.293777 31 C 11.766763 11.134305 5.706053 13.077629 12.501990 32 H 2.754564 3.834603 4.311216 3.979141 4.803563 33 H 4.136552 4.474145 3.595210 5.461186 5.726722 34 H 2.925501 4.168560 4.665034 4.208028 5.167778 35 H 4.584851 3.832169 4.099937 5.608364 4.993954 36 H 3.407932 2.989433 5.353596 4.192833 3.844907 37 H 4.580514 4.618210 4.323666 5.546481 5.574693 38 H 4.000048 2.889828 4.899355 5.051130 4.203156 39 H 3.348824 1.083062 6.578932 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387763 4.640392 7.064538 4.038735 5.153876 43 H 7.562230 8.310135 2.211255 8.906091 9.565534 44 H 5.550387 4.731348 8.028779 6.047007 5.284418 45 H 9.255536 9.529866 2.741096 10.621645 10.869815 46 H 7.277461 6.543038 2.667870 8.542939 7.913555 47 H 11.242526 11.148997 4.656681 12.608926 12.527316 48 H 9.698944 8.749926 4.629152 10.934652 10.085204 21 22 23 24 25 21 C 0.000000 22 C 6.866308 0.000000 23 C 4.793841 8.835347 0.000000 24 C 7.815521 2.539695 9.776173 0.000000 25 C 2.088440 7.703354 5.338610 7.996091 0.000000 26 C 8.937125 3.036214 11.083956 1.399896 9.193767 27 C 7.882857 3.763270 9.709790 1.399801 7.701618 28 C 9.963263 4.416397 12.180087 2.421224 10.007234 29 C 9.026192 4.946946 10.938704 2.420743 8.650895 30 C 10.005056 5.212045 12.116559 2.794831 9.762542 31 C 11.234731 6.624041 13.387477 4.230629 10.839719 32 H 4.831028 4.224207 4.836037 5.693069 5.969552 33 H 3.243690 3.828590 6.113498 4.583699 3.882215 34 H 2.647356 4.487339 5.156664 5.919504 4.135011 35 H 6.336104 4.873693 5.751248 4.903361 6.507535 36 H 6.022384 5.793517 4.350092 6.404964 6.493070 37 H 6.910322 4.663012 5.961822 5.391768 7.550940 38 H 3.710504 5.645987 5.099921 5.567269 3.194692 39 H 4.616717 7.252121 3.371122 7.379531 4.215821 40 H 4.696470 8.505543 2.160668 9.964098 6.001005 41 H 5.604512 9.412641 2.142998 9.806285 5.337807 42 H 1.080399 6.909017 4.871759 8.183117 3.147900 43 H 7.603208 1.079780 9.804560 2.944166 8.505567 44 H 3.132249 8.544231 5.901768 8.590506 1.080246 45 H 9.154313 2.749591 11.339722 2.161278 9.635720 46 H 7.196508 4.020897 8.792428 2.144873 6.898356 47 H 10.862844 5.081891 13.177283 3.404603 10.968157 48 H 9.294901 5.885240 11.078794 3.404178 8.681338 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140264 8.074901 7.518573 8.387756 33 H 5.724547 4.787466 6.794045 6.022761 6.923381 34 H 6.984834 6.322474 8.189320 7.630341 8.475171 35 H 6.201058 4.735816 7.148500 5.915661 7.027963 36 H 7.666698 6.401584 8.731061 7.638417 8.720952 37 H 6.497546 5.640476 7.608563 6.886946 7.780743 38 H 6.924812 5.149668 7.760967 6.221461 7.457378 39 H 8.772274 6.956577 9.650649 8.027885 9.321808 40 H 11.142445 10.192723 12.370521 11.518838 12.544978 41 H 11.187976 9.439857 12.114735 10.513987 11.810248 42 H 9.236964 8.417031 10.346148 9.618837 10.521061 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791090 8.146047 10.496848 8.975603 10.125467 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236371 3.322796 0.000000 34 H 9.838735 2.599350 1.779409 0.000000 35 H 8.276789 3.058763 4.259734 4.719459 0.000000 36 H 10.007177 2.497068 4.737582 4.538236 1.776550 37 H 9.099207 2.478858 4.892905 4.857136 1.774753 38 H 8.622229 4.034567 2.556318 3.475373 3.465769 39 H 10.471524 4.284516 4.507676 4.623011 3.500548 40 H 13.903430 4.514609 6.141098 4.682129 6.489101 41 H 12.955058 5.776760 6.575483 6.169363 5.545289 42 H 11.799514 4.751287 3.639660 2.544305 6.733427 43 H 6.629437 5.160917 4.660307 5.261529 5.932036 44 H 11.106840 6.907166 4.771392 5.186528 7.116386 45 H 4.584848 6.835915 5.985265 7.040346 6.638591 46 H 4.601286 5.572675 4.241935 5.787937 3.924633 47 H 2.673354 8.952497 7.710931 9.048761 8.151723 48 H 2.675251 8.048001 6.473074 8.134706 6.157082 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807086 0.000000 39 H 3.112134 4.660651 2.414700 0.000000 40 H 5.009892 6.209473 6.026408 4.947787 0.000000 41 H 4.499230 6.267755 4.753827 2.497873 4.296042 42 H 6.248802 7.041067 4.525601 5.267605 4.288029 43 H 6.833541 5.631233 6.633601 8.310237 9.343367 44 H 7.179930 8.307800 3.719951 4.594416 6.798933 45 H 7.953371 6.666525 7.480548 9.285828 11.195886 46 H 5.599773 5.074418 4.191329 5.927636 9.422288 47 H 9.703195 8.499251 8.807768 10.712405 13.282492 48 H 7.902967 7.329407 6.275512 7.992183 11.846273 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455583 7.578044 0.000000 44 H 5.572008 4.163240 9.349226 0.000000 45 H 11.632931 9.331816 2.300117 10.314465 0.000000 46 H 8.414609 7.799092 4.763047 7.313938 4.292613 47 H 13.168793 11.199479 4.723377 11.467330 2.457635 48 H 10.448738 9.981416 6.318033 8.882868 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528536820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106794551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3329 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000090 -0.000001733 -0.000001113 2 9 0.000000038 -0.000001197 -0.000000402 3 9 -0.000000029 0.000000843 -0.000000290 4 8 0.000000015 0.000000791 0.000000268 5 7 -0.000000064 -0.000000497 0.000001614 6 7 0.000000100 -0.000000273 -0.000000729 7 7 0.000000125 0.000000372 0.000001903 8 7 0.000000137 -0.000000567 0.000002618 9 7 -0.000000104 0.000001009 0.000000400 10 6 0.000000006 0.000000061 -0.000000068 11 6 0.000000029 -0.000000210 -0.000001080 12 6 0.000000081 -0.000000730 0.000000690 13 6 -0.000000011 0.000000315 -0.000000100 14 6 -0.000000036 0.000000580 -0.000001617 15 6 0.000000011 -0.000000516 -0.000000754 16 6 -0.000000010 -0.000000410 -0.000000255 17 6 -0.000000077 0.000001223 0.000000047 18 6 0.000000045 -0.000000704 -0.000000715 19 6 0.000000013 -0.000000197 -0.000000386 20 6 -0.000000125 0.000001354 -0.000000021 21 6 -0.000000060 -0.000000844 0.000001805 22 6 0.000000089 -0.000001555 -0.000000933 23 6 -0.000000017 0.000000711 -0.000000219 24 6 0.000000039 -0.000000331 -0.000000467 25 6 -0.000000169 0.000000334 0.000002638 26 6 -0.000000009 -0.000000773 -0.000000641 27 6 -0.000000054 0.000000509 -0.000000074 28 6 -0.000000013 -0.000000489 -0.000000344 29 6 -0.000000132 0.000000880 0.000000094 30 6 -0.000000077 0.000000367 -0.000000001 31 6 0.000000135 0.000000946 0.000000119 32 1 0.000000066 -0.000000723 -0.000001214 33 1 0.000000056 -0.000000722 0.000000784 34 1 0.000000065 -0.000001318 0.000000441 35 1 -0.000000065 0.000001107 -0.000001373 36 1 -0.000000054 0.000000858 -0.000001672 37 1 -0.000000008 0.000000360 -0.000002273 38 1 -0.000000076 0.000000895 0.000000911 39 1 -0.000000115 0.000001678 0.000000158 40 1 0.000000060 -0.000000725 -0.000000523 41 1 -0.000000118 0.000002041 0.000000081 42 1 0.000000086 -0.000001497 0.000001558 43 1 0.000000142 -0.000002150 -0.000000934 44 1 -0.000000043 0.000000773 0.000003114 45 1 0.000000090 -0.000001466 -0.000000903 46 1 -0.000000056 0.000000891 -0.000000006 47 1 0.000000088 -0.000000818 -0.000000507 48 1 -0.000000085 0.000001550 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000072 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= 6.82D-12 DEPred=-6.19D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.29253157D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -3.12978 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00001 0.00001 3.13161 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 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 0.000035 0.000004 NO Predicted change in Energy=-2.469978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717563 2.594876 2 9 0 -3.548895 -0.960069 1.777140 3 9 0 -6.994204 -0.946816 -1.385163 4 8 0 -0.814731 0.224346 -1.276489 5 7 0 -2.100918 2.015158 0.698667 6 7 0 1.550646 -1.061451 0.252436 7 7 0 -1.835324 2.723447 -0.423097 8 7 0 -3.641137 3.568940 0.632059 9 7 0 8.615223 1.015960 -1.665470 10 6 0 -1.510283 -0.227855 -0.142798 11 6 0 -0.881164 -1.590417 0.278648 12 6 0 -1.349949 0.812086 0.993779 13 6 0 -2.997593 -0.431977 -0.467433 14 6 0 -0.814169 -2.562907 -0.903278 15 6 0 0.483999 -1.421547 0.894149 16 6 0 -3.942761 -0.784162 0.493855 17 6 0 -3.470345 -0.264279 -1.768851 18 6 0 2.651114 -0.991307 1.079929 19 6 0 -5.287147 -0.962689 0.219530 20 6 0 -4.810669 -0.434014 -2.097315 21 6 0 -3.184598 2.525711 1.303059 22 6 0 2.406360 -1.310014 2.386951 23 6 0 -5.698069 -0.780139 -1.091688 24 6 0 3.944760 -0.575506 0.504432 25 6 0 -2.785578 3.642732 -0.415845 26 6 0 5.143242 -0.716540 1.213979 27 6 0 3.977282 -0.024073 -0.781767 28 6 0 6.345945 -0.307051 0.661176 29 6 0 5.175268 0.386827 -1.344827 30 6 0 6.365649 0.248566 -0.623080 31 6 0 7.609880 0.672918 -1.200430 32 1 0 -1.538164 -2.008862 1.046704 33 1 0 -0.293323 1.071700 1.084160 34 1 0 -1.708901 0.423954 1.946053 35 1 0 -0.148192 -2.172039 -1.673108 36 1 0 -1.807146 -2.710096 -1.334738 37 1 0 -0.434967 -3.531392 -0.568723 38 1 0 -0.996050 1.174864 -1.371503 39 1 0 -2.754119 -0.000343 -2.537214 40 1 0 -5.985247 -1.232277 1.001536 41 1 0 -5.166300 -0.301485 -3.111726 42 1 0 -3.592599 2.113087 2.214398 43 1 0 3.089868 -1.315458 3.222840 44 1 0 -2.856074 4.391373 -1.191407 45 1 0 5.145777 -1.161714 2.202973 46 1 0 3.049081 0.078156 -1.331586 47 1 0 7.270719 -0.420695 1.215311 48 1 0 5.193850 0.815725 -2.340332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442560 0.000000 3 F 8.742511 4.676589 0.000000 4 O 4.605618 4.266514 6.290415 0.000000 5 N 5.066102 3.480189 6.087683 2.960156 0.000000 6 N 2.560481 5.323563 8.701111 3.096109 4.795682 7 N 5.960088 4.620136 6.403940 2.831147 1.352985 8 N 7.148110 4.672434 5.975307 4.776760 2.188824 9 N 9.352006 12.795391 15.734843 9.471113 11.019220 10 C 3.850972 2.894519 5.668666 1.404825 2.467391 11 C 2.836695 3.124037 6.368026 2.390864 3.829410 12 C 3.657724 2.930794 6.372654 2.405413 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855221 14 C 3.924687 4.151199 6.405997 2.812128 5.018030 15 C 1.746907 4.154140 7.832251 3.017836 4.304759 16 C 5.227055 1.353844 3.587265 3.733066 3.357160 17 C 6.243281 3.614463 3.609800 2.744715 3.627645 18 C 2.535912 6.239166 9.955442 4.363783 5.636133 19 C 6.532839 2.334024 2.342934 4.863088 4.387390 20 C 7.389347 4.108552 2.353285 4.132156 4.599859 21 C 5.930214 3.536683 5.813611 4.191255 1.341758 22 C 1.716892 5.996616 10.135648 5.113754 5.850011 23 C 7.487798 3.589080 1.339357 4.989001 4.894747 24 C 3.983820 7.610686 11.107177 5.144336 6.580235 25 C 7.092848 5.155348 6.302067 4.038602 2.088036 26 C 4.711249 8.713766 12.414756 6.525729 7.759225 27 C 4.967389 8.004213 11.026742 4.823883 6.579868 28 C 6.084897 9.978962 13.511343 7.437218 8.760340 29 C 6.286413 9.363324 12.242397 5.992592 7.731120 30 C 6.763060 10.272295 13.434857 7.210089 8.749321 31 C 8.194840 11.664083 14.694793 8.436888 9.985378 32 H 2.779297 2.382550 6.067148 3.302696 4.078058 33 H 3.339762 3.899623 7.421171 2.561746 2.075119 34 H 3.325792 2.308600 6.396127 3.350248 2.059509 35 H 4.385405 4.993783 6.960745 2.518778 5.193369 36 H 4.793112 3.972413 5.478802 3.098263 5.152578 37 H 3.834861 4.670259 7.097196 3.840667 5.928396 38 H 5.210797 4.581366 6.362356 0.972311 2.492475 39 H 6.448017 4.490700 4.494591 2.324035 3.867796 40 H 6.939647 2.571277 2.606878 5.834843 5.072039 41 H 8.342156 5.191410 2.595902 4.751920 5.411331 42 H 5.804334 3.104415 5.821577 4.844604 2.128883 43 H 2.454333 6.803641 11.093156 6.153118 6.663986 44 H 8.041766 6.158750 6.757065 4.640952 3.128744 45 H 4.446545 8.707429 12.660965 7.039565 8.054193 46 H 4.890844 7.367183 10.095594 3.866969 5.864844 47 H 6.788564 10.847610 14.509559 8.485261 9.696798 48 H 7.106886 9.825610 12.351824 6.130623 7.992984 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.967011 2.255920 0.000000 9 N 7.609352 10.661751 12.728499 0.000000 10 C 3.196932 2.982348 4.422284 10.314624 0.000000 11 C 2.488813 4.473510 5.861853 10.037637 1.558840 12 C 3.531739 2.428256 3.602864 10.315901 1.548867 13 C 4.647680 3.362966 4.198853 11.763899 1.535951 14 C 3.030246 5.405447 6.924489 10.114477 2.552522 15 C 1.295839 4.929033 6.480000 8.866221 2.545058 16 C 5.505697 4.193497 4.365727 12.868803 2.575220 17 C 5.470963 3.662083 4.526269 12.153627 2.547002 18 C 1.378657 6.015530 7.783885 6.865634 4.403992 19 C 6.838585 5.090741 4.838924 14.168421 3.864708 20 C 6.810384 4.650295 4.984067 13.510865 3.841248 21 C 6.032750 2.199831 1.321740 12.260802 3.532132 22 C 2.313047 6.492847 7.965931 7.770601 4.786522 23 C 7.377647 5.257654 5.110457 14.436949 4.329314 24 C 2.455896 6.719581 8.645146 5.390219 5.504294 25 C 6.432634 1.322165 1.354817 11.766043 4.084406 26 C 3.735007 7.950717 9.791286 4.831918 6.808014 27 C 2.834482 6.439246 8.541015 4.834573 5.528397 28 C 4.871456 8.791628 10.712887 3.509025 7.897656 29 C 4.217422 7.446998 9.579297 3.511681 6.820506 30 C 5.066254 8.568604 10.617722 2.595391 7.904932 31 C 6.467857 9.696432 11.761392 1.159592 9.225364 32 H 3.327041 4.964209 5.975475 10.936028 2.141887 33 H 2.939782 2.716222 4.201008 9.323398 2.162235 34 H 3.962249 3.304016 3.918042 10.953588 2.197181 35 H 2.797709 5.326793 7.104457 9.325279 2.824357 36 H 4.063486 5.509562 6.830674 11.073331 2.769543 37 H 3.273770 6.411335 7.882646 10.187601 3.500153 38 H 3.758183 2.000491 4.091741 9.617080 1.934366 39 H 5.238234 3.568292 4.854985 11.447915 2.707789 40 H 7.574960 5.907554 5.355657 15.011369 4.726909 41 H 7.550662 5.241597 5.596627 13.919687 4.710246 42 H 6.354523 3.227528 2.150735 12.856437 3.920768 43 H 3.355150 7.339150 8.710678 7.736965 5.802740 44 H 7.158013 2.101002 2.148895 11.966988 4.924226 45 H 4.091407 8.409904 10.102312 5.634196 7.118838 46 H 2.460312 5.628527 7.797466 5.654458 4.721722 47 H 5.835832 9.771900 11.632969 3.488634 8.887499 48 H 4.849656 7.531565 9.719685 3.493040 7.131873 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081909 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173285 3.085548 1.393359 3.860570 4.490290 17 C 3.557352 3.645101 1.394742 3.617758 4.905881 18 C 3.671235 4.389551 5.883458 4.290830 2.217207 19 C 4.450868 4.387575 2.448597 4.881488 5.828532 20 C 4.735344 4.804603 2.437983 4.682939 6.160973 21 C 4.826773 2.529446 3.452178 6.031656 5.404318 22 C 3.915530 4.533663 6.174234 4.771494 2.436466 23 C 5.073159 5.078435 2.793471 5.202522 6.524792 24 C 4.936655 5.495345 7.011518 5.345915 3.583926 25 C 5.612037 3.472841 4.080547 6.529471 6.168722 26 C 6.158893 6.674333 8.317531 6.586546 4.723121 27 C 5.213675 5.677245 6.993860 5.423877 4.118816 28 C 7.350133 7.783950 9.412283 7.668353 5.971498 29 C 6.574613 6.944666 8.260504 6.690983 5.503747 30 C 7.530688 7.903305 9.389232 7.715742 6.299608 31 C 8.911127 9.225641 10.690022 9.029035 7.717008 32 H 1.093918 2.827716 2.628518 2.152571 2.111246 33 H 2.842758 1.091800 3.461440 4.175111 2.618513 34 H 2.742823 1.089183 2.866751 4.223810 3.053062 35 H 2.164460 4.178697 3.549727 1.090386 2.748402 36 H 2.171207 4.246974 2.712786 1.092624 3.446396 37 H 2.164373 4.705784 4.022895 1.092559 2.726892 38 H 3.222263 2.418969 2.721297 3.771372 3.750343 39 H 3.737028 3.885826 2.128282 3.605536 4.927422 40 H 5.167446 5.066110 3.424095 5.669121 6.472906 41 H 5.614123 5.714871 3.422368 5.378877 7.016228 42 H 4.981461 2.865658 3.744810 6.269330 5.554759 43 H 4.951057 5.404363 7.173272 5.815710 3.496371 44 H 6.468628 4.455866 4.879434 7.253578 7.021087 45 H 6.341200 6.895831 8.601050 6.865354 4.848990 46 H 4.563311 5.029656 6.129377 4.699294 3.712499 47 H 8.288473 8.711185 10.405287 8.628031 6.867635 48 H 7.039486 7.344223 8.494955 7.041063 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623110 6.790904 0.000000 19 C 1.383654 2.782481 7.984804 0.000000 20 C 2.755000 1.390384 8.129186 2.423695 0.000000 21 C 3.490685 4.159607 6.817238 4.214698 4.792350 22 C 6.646177 7.273232 1.367401 8.000525 8.541752 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890288 7.761988 1.475671 9.244413 9.134913 25 C 4.665192 4.190974 7.298580 5.279341 4.852647 26 C 9.114747 9.126648 2.510810 10.480578 10.494038 27 C 8.058041 7.516593 2.481969 9.365534 8.895324 28 C 10.301122 10.112686 3.780917 11.659920 11.493278 29 C 9.374990 8.680459 3.761655 10.664452 10.047834 30 C 10.420048 9.915774 4.270280 11.745841 11.293776 31 C 11.766784 11.134309 5.706053 13.077645 12.501989 32 H 2.754563 3.834611 4.311215 3.979141 4.803570 33 H 4.136555 4.474146 3.595236 5.461190 5.726724 34 H 2.925501 4.168556 4.665069 4.208028 5.167775 35 H 4.584833 3.832156 4.099934 5.608339 4.993934 36 H 3.407906 2.989432 5.353591 4.192802 3.844896 37 H 4.580498 4.618208 4.323654 5.546460 5.574685 38 H 4.000057 2.889837 4.899349 5.051142 4.203167 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640078 1.082384 3.408773 41 H 3.837999 2.163553 8.897067 3.398392 1.083083 42 H 3.387763 4.640376 7.064576 4.038736 5.153861 43 H 7.562242 8.310135 2.211255 8.906104 9.565536 44 H 5.550420 4.731371 8.028781 6.047052 5.284455 45 H 9.255547 9.529865 2.741096 10.621654 10.869813 46 H 7.277478 6.543040 2.667871 8.542951 7.913553 47 H 11.242542 11.148998 4.656681 12.608939 12.527315 48 H 9.698965 8.749930 4.629152 10.934667 10.085202 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 4.793850 8.835353 0.000000 24 C 7.815567 2.539695 9.776176 0.000000 25 C 2.088440 7.703349 5.338647 7.996117 0.000000 26 C 8.937172 3.036214 11.083960 1.399895 9.193790 27 C 7.882919 3.763271 9.709793 1.399801 7.701664 28 C 9.963323 4.416397 12.180091 2.421225 10.007271 29 C 9.026267 4.946947 10.938709 2.420743 8.650954 30 C 10.005129 5.212046 12.116563 2.794831 9.762595 31 C 11.234814 6.624042 13.387483 4.230629 10.839784 32 H 4.831026 4.224207 4.836040 5.693068 5.969557 33 H 3.243692 3.828591 6.113502 4.583745 3.882211 34 H 2.647358 4.487361 5.156663 5.919550 4.135012 35 H 6.336102 4.873695 5.751223 4.903351 6.507540 36 H 6.022377 5.793517 4.350067 6.404955 6.493082 37 H 6.910320 4.663011 5.961805 5.391747 7.550946 38 H 3.710500 5.645971 5.099933 5.567273 3.194693 39 H 4.616704 7.252116 3.371122 7.379526 4.215826 40 H 4.696491 8.505556 2.160668 9.964111 6.001047 41 H 5.604508 9.412639 2.142998 9.806279 5.337832 42 H 1.080399 6.909046 4.871752 8.183172 3.147900 43 H 7.603227 1.079780 9.804568 2.944166 8.505560 44 H 3.132249 8.544219 5.901815 8.590524 1.080246 45 H 9.154348 2.749590 11.339725 2.161278 9.635730 46 H 7.196570 4.020898 8.792431 2.144873 6.898407 47 H 10.862903 5.081891 13.177288 3.404603 10.968192 48 H 9.294984 5.885241 11.078799 3.404178 8.681411 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807295 6.140264 8.074898 7.518572 8.387755 33 H 5.724586 4.787532 6.794096 6.022833 6.923447 34 H 6.984878 6.322531 8.189372 7.630404 8.475232 35 H 6.201050 4.735797 7.148488 5.915639 7.027945 36 H 7.666689 6.401570 8.731048 7.638400 8.720936 37 H 6.497526 5.640445 7.608535 6.886909 7.780708 38 H 6.924813 5.149686 7.760976 6.221486 7.457397 39 H 8.772269 6.956574 9.650645 8.027881 9.321805 40 H 11.142459 10.192738 12.370537 11.518855 12.544995 41 H 11.187969 9.439849 12.114727 10.513979 11.810240 42 H 9.237021 8.417099 10.346218 9.618917 10.521142 43 H 2.934378 4.300239 4.263924 5.301911 5.288479 44 H 9.791104 8.146086 10.496876 8.975655 10.125513 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236443 3.322784 0.000000 34 H 9.838802 2.599341 1.779409 0.000000 35 H 8.276768 3.058763 4.259746 4.719462 0.000000 36 H 10.007158 2.497067 4.737585 4.538228 1.776550 37 H 9.099167 2.478859 4.892907 4.857135 1.774753 38 H 8.622253 4.034567 2.556316 3.475371 3.465774 39 H 10.471521 4.284526 4.507677 4.623007 3.500543 40 H 13.903449 4.514606 6.141102 4.682131 6.489075 41 H 12.955049 5.776768 6.575485 6.169360 5.545269 42 H 11.799605 4.751282 3.639664 2.544307 6.733421 43 H 6.629440 5.160917 4.660306 5.261551 5.932038 44 H 11.106898 6.907173 4.771387 5.186529 7.116392 45 H 4.584848 6.835912 5.985289 7.040380 6.638589 46 H 4.601286 5.572677 4.242007 5.787995 3.924610 47 H 2.673355 8.952493 7.710978 9.048812 8.151712 48 H 2.675252 8.048001 6.473155 8.134774 6.157055 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968897 4.807090 0.000000 39 H 3.112148 4.660657 2.414706 0.000000 40 H 5.009855 6.209448 6.026420 4.947787 0.000000 41 H 4.499223 6.267749 4.753838 2.497872 4.296042 42 H 6.248784 7.041061 4.525596 5.267585 4.288037 43 H 6.833541 5.631232 6.633583 8.310231 9.343384 44 H 7.179948 8.307809 3.719953 4.594427 6.798983 45 H 7.953366 6.666512 7.480542 9.285823 11.195897 46 H 5.599759 5.074386 4.191353 5.927633 9.422302 47 H 9.703183 8.499225 8.807774 10.712401 13.282508 48 H 7.902947 7.329366 6.275545 7.992180 11.846291 41 42 43 44 45 41 H 0.000000 42 H 6.055930 0.000000 43 H 10.455582 7.578077 0.000000 44 H 5.572045 4.163240 9.349210 0.000000 45 H 11.632925 9.331863 2.300115 10.314466 0.000000 46 H 8.414601 7.799158 4.763048 7.313982 4.292613 47 H 13.168786 11.199550 4.723377 11.467355 2.457634 48 H 10.448728 9.981503 6.318035 8.882936 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7507066351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7085324680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -0.000003 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000068 -0.000001771 -0.000001304 2 9 0.000000040 -0.000001153 -0.000000532 3 9 -0.000000103 0.000000960 -0.000000228 4 8 0.000000133 0.000001007 0.000000357 5 7 -0.000000016 -0.000000572 0.000001088 6 7 0.000000100 0.000000042 -0.000000624 7 7 -0.000000222 0.000000101 0.000001819 8 7 -0.000000139 -0.000000495 0.000002512 9 7 -0.000000069 0.000001257 0.000000415 10 6 -0.000000229 0.000000012 0.000000122 11 6 -0.000000096 0.000000038 -0.000001059 12 6 0.000000121 -0.000000738 0.000000639 13 6 -0.000000046 0.000000405 -0.000000312 14 6 0.000000008 0.000000556 -0.000001653 15 6 0.000000110 -0.000000849 -0.000000698 16 6 0.000000068 -0.000000354 0.000000010 17 6 0.000000090 0.000001057 0.000000168 18 6 -0.000000093 -0.000000903 -0.000000853 19 6 0.000000063 -0.000000119 -0.000000327 20 6 -0.000000203 0.000001349 0.000000000 21 6 0.000000359 -0.000000793 0.000002219 22 6 0.000000163 -0.000001620 -0.000000823 23 6 0.000000010 0.000000720 -0.000000424 24 6 0.000000059 -0.000000358 -0.000000543 25 6 0.000000213 0.000000133 0.000002676 26 6 0.000000192 -0.000000820 -0.000000701 27 6 -0.000000006 0.000000544 -0.000000140 28 6 -0.000000055 -0.000000306 -0.000000693 29 6 0.000000273 0.000000844 0.000000367 30 6 0.000000129 0.000000538 -0.000000133 31 6 -0.000000494 0.000000528 0.000000410 32 1 0.000000051 -0.000000787 -0.000001175 33 1 0.000000064 -0.000000763 0.000000779 34 1 0.000000049 -0.000001313 0.000000410 35 1 -0.000000041 0.000001105 -0.000001364 36 1 -0.000000016 0.000000864 -0.000001638 37 1 0.000000002 0.000000381 -0.000002276 38 1 -0.000000149 0.000000874 0.000000869 39 1 -0.000000160 0.000001607 0.000000168 40 1 0.000000013 -0.000000647 -0.000000503 41 1 -0.000000115 0.000002048 0.000000093 42 1 0.000000027 -0.000001435 0.000001688 43 1 0.000000126 -0.000002086 -0.000000927 44 1 -0.000000126 0.000000765 0.000003066 45 1 0.000000073 -0.000001516 -0.000000883 46 1 -0.000000093 0.000000866 -0.000000006 47 1 0.000000002 -0.000000791 -0.000000515 48 1 -0.000000134 0.000001590 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000708 RMS 0.000000155 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= -2.23D-11 DEPred=-2.47D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.68867249D-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= 3.14411412D-03 Quartic linear search produced a step of -0.28478. 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 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30118 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 -0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93314 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 -0.00000 0.00000 0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 0.00000 -0.00000 0.00000 0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 -0.00000 -0.00000 2.20850 A48 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -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 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.597521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717569 2.594873 2 9 0 -3.548893 -0.960071 1.777143 3 9 0 -6.994211 -0.946792 -1.385149 4 8 0 -0.814730 0.224336 -1.276490 5 7 0 -2.100908 2.015153 0.698660 6 7 0 1.550646 -1.061466 0.252431 7 7 0 -1.835311 2.723435 -0.423108 8 7 0 -3.641121 3.568940 0.632044 9 7 0 8.615213 1.016002 -1.665452 10 6 0 -1.510283 -0.227863 -0.142798 11 6 0 -0.881166 -1.590426 0.278647 12 6 0 -1.349945 0.812079 0.993777 13 6 0 -2.997595 -0.431980 -0.467430 14 6 0 -0.814176 -2.562915 -0.903279 15 6 0 0.483999 -1.421558 0.894145 16 6 0 -3.942762 -0.784161 0.493859 17 6 0 -3.470349 -0.264278 -1.768847 18 6 0 2.651114 -0.991319 1.079924 19 6 0 -5.287149 -0.962679 0.219538 20 6 0 -4.810675 -0.434004 -2.097307 21 6 0 -3.184585 2.525714 1.303051 22 6 0 2.406360 -1.310024 2.386947 23 6 0 -5.698073 -0.780125 -1.091679 24 6 0 3.944759 -0.575514 0.504429 25 6 0 -2.785563 3.642723 -0.415861 26 6 0 5.143240 -0.716542 1.213978 27 6 0 3.977279 -0.024076 -0.781768 28 6 0 6.345942 -0.307042 0.661180 29 6 0 5.175265 0.386835 -1.344824 30 6 0 6.365644 0.248580 -0.623074 31 6 0 7.609873 0.672946 -1.200418 32 1 0 -1.538164 -2.008871 1.046705 33 1 0 -0.293317 1.071687 1.084158 34 1 0 -1.708899 0.423952 1.946053 35 1 0 -0.148206 -2.172044 -1.673115 36 1 0 -1.807155 -2.710109 -1.334732 37 1 0 -0.434967 -3.531398 -0.568728 38 1 0 -0.996039 1.174857 -1.371499 39 1 0 -2.754124 -0.000345 -2.537212 40 1 0 -5.985249 -1.232264 1.001546 41 1 0 -5.166308 -0.301471 -3.111718 42 1 0 -3.592588 2.113098 2.214392 43 1 0 3.089867 -1.315464 3.222837 44 1 0 -2.856057 4.391359 -1.191428 45 1 0 5.145775 -1.161718 2.202971 46 1 0 3.049079 0.078150 -1.331589 47 1 0 7.270715 -0.420681 1.215317 48 1 0 5.193845 0.815738 -2.340326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.742512 4.676589 0.000000 4 O 4.605614 4.266513 6.290416 0.000000 5 N 5.066099 3.480193 6.087676 2.960151 0.000000 6 N 2.560481 5.323563 8.701115 3.096109 4.795680 7 N 5.960082 4.620139 6.403931 2.831137 1.352985 8 N 7.148108 4.672441 5.975292 4.776752 2.188824 9 N 9.352004 12.795383 15.734843 9.471107 11.019192 10 C 3.850969 2.894518 5.668666 1.404825 2.467389 11 C 2.836694 3.124037 6.368031 2.390863 3.829410 12 C 3.657720 2.930794 6.372650 2.405412 1.448594 13 C 5.008646 2.370848 4.132818 2.418724 2.855219 14 C 3.924689 4.151199 6.406005 2.812126 5.018027 15 C 1.746907 4.154139 7.832255 3.017833 4.304757 16 C 5.227053 1.353844 3.587265 3.733066 3.357161 17 C 6.243280 3.614462 3.609800 2.744716 3.627639 18 C 2.535912 6.239165 9.955444 4.363781 5.636129 19 C 6.532838 2.334025 2.342934 4.863089 4.387388 20 C 7.389347 4.108552 2.353286 4.132157 4.599852 21 C 5.930213 3.536691 5.813602 4.191250 1.341758 22 C 1.716892 5.996613 10.135649 5.113751 5.850006 23 C 7.487798 3.589080 1.339357 4.989002 4.894741 24 C 3.983820 7.610683 11.107179 5.144333 6.580225 25 C 7.092843 5.155351 6.302054 4.038592 2.088036 26 C 4.711248 8.713762 12.414758 6.525726 7.759213 27 C 4.967388 8.004210 11.026744 4.823880 6.579855 28 C 6.084896 9.978957 13.511344 7.437214 8.760323 29 C 6.286412 9.363320 12.242399 5.992589 7.731102 30 C 6.763059 10.272289 13.434858 7.210085 8.749301 31 C 8.194838 11.664076 14.694793 8.436882 9.985353 32 H 2.779295 2.382552 6.067156 3.302697 4.078062 33 H 3.339755 3.899621 7.421167 2.561744 2.075119 34 H 3.325792 2.308599 6.396122 3.350248 2.059509 35 H 4.385411 4.993779 6.960744 2.518770 5.193359 36 H 4.793111 3.972411 5.478812 3.098268 5.152579 37 H 3.834863 4.670265 7.097213 3.840662 5.928395 38 H 5.210787 4.581367 6.362362 0.972311 2.492467 39 H 6.448016 4.490700 4.494592 2.324037 3.867789 40 H 6.939646 2.571278 2.606878 5.834843 5.072037 41 H 8.342156 5.191410 2.595902 4.751922 5.411322 42 H 5.804336 3.104426 5.821569 4.844602 2.128884 43 H 2.454332 6.803637 11.093155 6.153113 6.663979 44 H 8.041761 6.158753 6.757048 4.640941 3.128744 45 H 4.446546 8.707425 12.660967 7.039561 8.054184 46 H 4.890843 7.367181 10.095596 3.866966 5.864832 47 H 6.788564 10.847604 14.509561 8.485256 9.696780 48 H 7.106885 9.825605 12.351825 6.130618 7.992963 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.967009 2.255920 0.000000 9 N 7.609353 10.661717 12.728461 0.000000 10 C 3.196934 2.982344 4.422280 10.314618 0.000000 11 C 2.488814 4.473505 5.861852 10.037639 1.558840 12 C 3.531740 2.428255 3.602863 10.315884 1.548867 13 C 4.647682 3.362961 4.198849 11.763895 1.535951 14 C 3.030247 5.405439 6.924484 10.114491 2.552521 15 C 1.295839 4.929028 6.479999 8.866222 2.545057 16 C 5.505698 4.193495 4.365727 12.868797 2.575219 17 C 5.470965 3.662074 4.526257 12.153626 2.547002 18 C 1.378657 6.015523 7.783880 6.865633 4.403991 19 C 6.838588 5.090738 4.838919 14.168417 3.864707 20 C 6.810388 4.650285 4.984052 13.510866 3.841248 21 C 6.032750 2.199831 1.321740 12.260770 3.532131 22 C 2.313047 6.492840 7.965928 7.770598 4.786519 23 C 7.377650 5.257647 5.110444 14.436948 4.329314 24 C 2.455896 6.719568 8.645135 5.390218 5.504293 25 C 6.432628 1.322165 1.354817 11.766004 4.084401 26 C 3.735007 7.950703 9.791272 4.831917 6.808011 27 C 2.834483 6.439229 8.540999 4.834573 5.528395 28 C 4.871457 8.791608 10.712866 3.509025 7.897652 29 C 4.217423 7.446975 9.579272 3.511681 6.820503 30 C 5.066255 8.568580 10.617696 2.595390 7.904928 31 C 6.467858 9.696402 11.761359 1.159592 9.225359 32 H 3.327041 4.964209 5.975479 10.936029 2.141888 33 H 2.939781 2.716223 4.201008 9.323378 2.162234 34 H 3.962254 3.304016 3.918042 10.953574 2.197182 35 H 2.797715 5.326777 7.104443 9.325299 2.824352 36 H 4.063489 5.509559 6.830673 11.073348 2.769546 37 H 3.273764 6.411326 7.882645 10.187611 3.500153 38 H 3.758176 2.000479 4.091733 9.617059 1.934366 39 H 5.238237 3.568281 4.854971 11.447915 2.707790 40 H 7.574963 5.907552 5.355654 15.011365 4.726909 41 H 7.550666 5.241585 5.596609 13.919689 4.710247 42 H 6.354526 3.227528 2.150735 12.856408 3.920770 43 H 3.355150 7.339142 8.710673 7.736961 5.802736 44 H 7.158007 2.101002 2.148895 11.966945 4.924220 45 H 4.091407 8.409892 10.102301 5.634196 7.118836 46 H 2.460313 5.628511 7.797451 5.654457 4.721721 47 H 5.835833 9.771879 11.632947 3.488634 8.887495 48 H 4.849658 7.531538 9.719657 3.493039 7.131869 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529340 0.000000 14 C 1.532049 3.908511 3.081910 0.000000 15 C 1.506993 2.891783 3.867124 2.493730 0.000000 16 C 3.173287 3.085547 1.393359 3.860571 4.490291 17 C 3.557354 3.645099 1.394742 3.617761 4.905883 18 C 3.671236 4.389549 5.883458 4.290832 2.217207 19 C 4.450871 4.387572 2.448597 4.881492 5.828534 20 C 4.735347 4.804600 2.437983 4.682945 6.160975 21 C 4.826774 2.529446 3.452176 6.031656 5.404319 22 C 3.915530 4.533659 6.174233 4.771496 2.436466 23 C 5.073163 5.078431 2.793471 5.202527 6.524795 24 C 4.936655 5.495340 7.011518 5.345920 3.583926 25 C 5.612033 3.472841 4.080541 6.529462 6.168718 26 C 6.158895 6.674325 8.317530 6.586553 4.723121 27 C 5.213676 5.677238 6.993859 5.423883 4.118816 28 C 7.350135 7.783940 9.412281 7.668362 5.971498 29 C 6.574615 6.944656 8.260503 6.690992 5.503748 30 C 7.530690 7.903294 9.389229 7.715752 6.299608 31 C 8.911129 9.225626 10.690018 9.029046 7.717008 32 H 1.093918 2.827718 2.628522 2.152571 2.111245 33 H 2.842756 1.091800 3.461439 4.175109 2.618510 34 H 2.742827 1.089183 2.866750 4.223813 3.053067 35 H 2.164460 4.178694 3.549721 1.090386 2.748406 36 H 2.171207 4.246976 2.712790 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726889 38 H 3.222261 2.418963 2.721303 3.771371 3.750336 39 H 3.737030 3.885825 2.128282 3.605537 4.927423 40 H 5.167449 5.066107 3.424094 5.669126 6.472908 41 H 5.614127 5.714867 3.422368 5.378883 7.016231 42 H 4.981466 2.865659 3.744811 6.269334 5.554764 43 H 4.951056 5.404357 7.173270 5.815713 3.496371 44 H 6.468622 4.455866 4.879427 7.253567 7.021082 45 H 6.341201 6.895825 8.601049 6.865360 4.848990 46 H 4.563313 5.029651 6.129377 4.699299 3.712499 47 H 8.288475 8.711174 10.405285 8.628040 6.867636 48 H 7.039489 7.344211 8.494953 7.041073 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623109 6.790905 0.000000 19 C 1.383654 2.782481 7.984804 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490687 4.159600 6.817235 4.214696 4.792341 22 C 6.646176 7.273232 1.367401 8.000524 8.541752 23 C 2.365389 2.384830 8.629565 1.386173 1.385123 24 C 7.890286 7.761989 1.475671 9.244413 9.134915 25 C 4.665190 4.190961 7.298573 5.279336 4.852632 26 C 9.114745 9.126648 2.510810 10.480578 10.494039 27 C 8.058040 7.516594 2.481970 9.365534 8.895326 28 C 10.301119 10.112686 3.780917 11.659919 11.493279 29 C 9.374987 8.680459 3.761655 10.664451 10.047835 30 C 10.420044 9.915774 4.270280 11.745839 11.293777 31 C 11.766779 11.134308 5.706052 13.077642 12.501990 32 H 2.754567 3.834615 4.311214 3.979147 4.803576 33 H 4.136553 4.474144 3.595231 5.461187 5.726722 34 H 2.925499 4.168554 4.665070 4.208025 5.167772 35 H 4.584828 3.832150 4.099942 5.608337 4.993930 36 H 3.407908 2.989441 5.353594 4.192806 3.844906 37 H 4.580505 4.618214 4.323650 5.546472 5.574695 38 H 4.000061 2.889845 4.899338 5.051147 4.203175 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640079 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387767 4.640372 7.064576 4.038735 5.153855 43 H 7.562239 8.310134 2.211255 8.906102 9.565535 44 H 5.550417 4.731355 8.028773 6.047045 5.284437 45 H 9.255545 9.529865 2.741096 10.621654 10.869814 46 H 7.277477 6.543041 2.667871 8.542951 7.913555 47 H 11.242539 11.148998 4.656681 12.608937 12.527316 48 H 9.698962 8.749930 4.629152 10.934665 10.085203 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 4.793842 8.835353 0.000000 24 C 7.815558 2.539695 9.776177 0.000000 25 C 2.088440 7.703343 5.338635 7.996104 0.000000 26 C 8.937160 3.036213 11.083960 1.399896 9.193774 27 C 7.882905 3.763270 9.709794 1.399801 7.701645 28 C 9.963304 4.416396 12.180091 2.421225 10.007249 29 C 9.026246 4.946946 10.938709 2.420743 8.650928 30 C 10.005107 5.212044 12.116563 2.794831 9.762568 31 C 11.234786 6.624040 13.387482 4.230629 10.839750 32 H 4.831033 4.224205 4.836046 5.693068 5.969557 33 H 3.243692 3.828585 6.113499 4.583737 3.882212 34 H 2.647358 4.487362 5.156659 5.919548 4.135012 35 H 6.336094 4.873703 5.751221 4.903362 6.507523 36 H 6.022379 5.793517 4.350075 6.404961 6.493079 37 H 6.910323 4.663009 5.961818 5.391745 7.550939 38 H 3.710493 5.645960 5.099939 5.567260 3.194683 39 H 4.616696 7.252116 3.371122 7.379527 4.215811 40 H 4.696490 8.505556 2.160668 9.964110 6.001043 41 H 5.604496 9.412640 2.142998 9.806281 5.337814 42 H 1.080399 6.909045 4.871747 8.183165 3.147900 43 H 7.603221 1.079780 9.804567 2.944165 8.505552 44 H 3.132249 8.544213 5.901801 8.590509 1.080246 45 H 9.154339 2.749589 11.339726 2.161278 9.635718 46 H 7.196559 4.020898 8.792432 2.144873 6.898390 47 H 10.862883 5.081889 13.177287 3.404603 10.968168 48 H 9.294961 5.885240 11.078799 3.404178 8.681380 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807295 6.140264 8.074898 7.518573 8.387755 33 H 5.724576 4.787522 6.794083 6.022820 6.923432 34 H 6.984874 6.322528 8.189365 7.630397 8.475223 35 H 6.201064 4.735810 7.148504 5.915655 7.027962 36 H 7.666696 6.401580 8.731059 7.638413 8.720949 37 H 6.497527 5.640444 7.608539 6.886913 7.780714 38 H 6.924798 5.149672 7.760959 6.221469 7.457379 39 H 8.772270 6.956575 9.650646 8.027883 9.321805 40 H 11.142458 10.192737 12.370535 11.518854 12.544993 41 H 11.187972 9.439852 12.114730 10.513981 11.810242 42 H 9.237011 8.417088 10.346203 9.618900 10.521123 43 H 2.934376 4.300238 4.263922 5.301908 5.288477 44 H 9.791087 8.146065 10.496852 8.975627 10.125484 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236425 3.322783 0.000000 34 H 9.838790 2.599347 1.779409 0.000000 35 H 8.276786 3.058763 4.259742 4.719463 0.000000 36 H 10.007173 2.497065 4.737585 4.538231 1.776550 37 H 9.099175 2.478862 4.892902 4.857141 1.774753 38 H 8.622233 4.034567 2.556308 3.475367 3.465767 39 H 10.471521 4.284530 4.507676 4.623006 3.500535 40 H 13.903446 4.514612 6.141099 4.682127 6.489073 41 H 12.955051 5.776774 6.575483 6.169356 5.545266 42 H 11.799580 4.751292 3.639664 2.544308 6.733418 43 H 6.629435 5.160914 4.660298 5.261549 5.932048 44 H 11.106861 6.907172 4.771388 5.186529 7.116371 45 H 4.584848 6.835911 5.985280 7.040378 6.638602 46 H 4.601286 5.572678 4.241999 5.787993 3.924620 47 H 2.673354 8.952493 7.710963 9.048803 8.151730 48 H 2.675251 8.048003 6.473140 8.134765 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968906 4.807086 0.000000 39 H 3.112157 4.660660 2.414715 0.000000 40 H 5.009859 6.209461 6.026424 4.947787 0.000000 41 H 4.499235 6.267760 4.753846 2.497872 4.296042 42 H 6.248790 7.041070 4.525591 5.267581 4.288038 43 H 6.833542 5.631233 6.633569 8.310230 9.343382 44 H 7.179942 8.307799 3.719944 4.594408 6.798978 45 H 7.953371 6.666512 7.480528 9.285824 11.195897 46 H 5.599768 5.074384 4.191341 5.927634 9.422302 47 H 9.703193 8.499230 8.807757 10.712402 13.282505 48 H 7.902963 7.329371 6.275528 7.992181 11.846289 41 42 43 44 45 41 H 0.000000 42 H 6.055922 0.000000 43 H 10.455582 7.578073 0.000000 44 H 5.572022 4.163240 9.349202 0.000000 45 H 11.632928 9.331856 2.300114 10.314453 0.000000 46 H 8.414603 7.799149 4.763047 7.313963 4.292613 47 H 13.168788 11.199533 4.723374 11.467330 2.457634 48 H 10.448731 9.981483 6.318032 8.882902 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7515504993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7093763160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2293 1830. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3505 2983. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000001882 -0.000001198 2 9 0.000000043 -0.000001253 -0.000000440 3 9 0.000000038 0.000000902 -0.000000245 4 8 0.000000166 0.000000747 0.000000323 5 7 -0.000000060 -0.000000578 0.000001688 6 7 0.000000049 0.000000146 -0.000000662 7 7 -0.000000044 0.000000264 0.000001967 8 7 0.000000144 -0.000000633 0.000002543 9 7 -0.000000121 0.000001015 0.000000376 10 6 -0.000000030 0.000000046 -0.000000130 11 6 -0.000000139 -0.000000178 -0.000000997 12 6 0.000000205 -0.000000653 0.000000703 13 6 0.000000051 0.000000322 -0.000000177 14 6 0.000000079 0.000000521 -0.000001585 15 6 0.000000005 -0.000000873 -0.000000774 16 6 -0.000000151 -0.000000179 -0.000000191 17 6 0.000000067 0.000001074 0.000000149 18 6 0.000000007 -0.000000915 -0.000000791 19 6 0.000000188 -0.000000207 -0.000000298 20 6 -0.000000166 0.000001367 0.000000008 21 6 0.000000094 -0.000000771 0.000001816 22 6 0.000000091 -0.000001418 -0.000000780 23 6 -0.000000148 0.000000654 -0.000000268 24 6 0.000000076 -0.000000295 -0.000000440 25 6 -0.000000270 0.000000484 0.000002647 26 6 0.000000049 -0.000000838 -0.000000629 27 6 -0.000000083 0.000000602 -0.000000051 28 6 -0.000000044 -0.000000497 -0.000000192 29 6 -0.000000184 0.000000862 0.000000053 30 6 -0.000000087 0.000000377 -0.000000109 31 6 0.000000230 0.000001002 0.000000137 32 1 -0.000000019 -0.000000699 -0.000001303 33 1 0.000000070 -0.000000673 0.000000856 34 1 0.000000054 -0.000001364 0.000000341 35 1 -0.000000035 0.000001085 -0.000001339 36 1 -0.000000038 0.000000892 -0.000001667 37 1 -0.000000033 0.000000355 -0.000002273 38 1 -0.000000343 0.000000876 0.000000676 39 1 -0.000000053 0.000001743 0.000000160 40 1 0.000000026 -0.000000703 -0.000000555 41 1 -0.000000124 0.000002055 0.000000054 42 1 0.000000098 -0.000001497 0.000001559 43 1 0.000000132 -0.000002130 -0.000000958 44 1 0.000000000 0.000000781 0.000003118 45 1 0.000000089 -0.000001499 -0.000000933 46 1 -0.000000067 0.000000835 -0.000000024 47 1 0.000000098 -0.000000813 -0.000000520 48 1 -0.000000074 0.000001542 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000076 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= 1.73D-11 DEPred=-1.60D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.69696333D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 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 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.857526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717577 2.594869 2 9 0 -3.548890 -0.960046 1.777147 3 9 0 -6.994211 -0.946796 -1.385141 4 8 0 -0.814733 0.224335 -1.276502 5 7 0 -2.100909 2.015154 0.698657 6 7 0 1.550646 -1.061456 0.252433 7 7 0 -1.835331 2.723436 -0.423116 8 7 0 -3.641130 3.568935 0.632060 9 7 0 8.615220 1.015982 -1.665451 10 6 0 -1.510280 -0.227860 -0.142806 11 6 0 -0.881164 -1.590424 0.278640 12 6 0 -1.349937 0.812084 0.993766 13 6 0 -2.997593 -0.431978 -0.467433 14 6 0 -0.814168 -2.562912 -0.903286 15 6 0 0.483999 -1.421556 0.894143 16 6 0 -3.942759 -0.784147 0.493862 17 6 0 -3.470349 -0.264289 -1.768850 18 6 0 2.651112 -0.991314 1.079928 19 6 0 -5.287147 -0.962667 0.219545 20 6 0 -4.810675 -0.434017 -2.097307 21 6 0 -3.184580 2.525711 1.303061 22 6 0 2.406357 -1.310022 2.386949 23 6 0 -5.698073 -0.780127 -1.091674 24 6 0 3.944758 -0.575508 0.504435 25 6 0 -2.785586 3.642720 -0.415856 26 6 0 5.143240 -0.716548 1.213981 27 6 0 3.977280 -0.024063 -0.781759 28 6 0 6.345943 -0.307052 0.661182 29 6 0 5.175266 0.386843 -1.344815 30 6 0 6.365647 0.248577 -0.623069 31 6 0 7.609877 0.672935 -1.200414 32 1 0 -1.538166 -2.008870 1.046695 33 1 0 -0.293309 1.071697 1.084138 34 1 0 -1.708881 0.423956 1.946046 35 1 0 -0.148190 -2.172044 -1.673116 36 1 0 -1.807145 -2.710102 -1.334748 37 1 0 -0.434967 -3.531398 -0.568732 38 1 0 -0.996061 1.174851 -1.371525 39 1 0 -2.754124 -0.000364 -2.537219 40 1 0 -5.985247 -1.232243 1.001555 41 1 0 -5.166309 -0.301494 -3.111719 42 1 0 -3.592569 2.113094 2.214409 43 1 0 3.089863 -1.315465 3.222840 44 1 0 -2.856093 4.391357 -1.191422 45 1 0 5.145775 -1.161732 2.202970 46 1 0 3.049079 0.078171 -1.331578 47 1 0 7.270717 -0.420702 1.215316 48 1 0 5.193848 0.815751 -2.340316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442555 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605624 4.266514 6.290414 0.000000 5 N 5.066105 3.480173 6.087674 2.960158 0.000000 6 N 2.560480 5.323560 8.701113 3.096113 4.795675 7 N 5.960099 4.620116 6.403916 2.831147 1.352985 8 N 7.148108 4.672408 5.975289 4.776764 2.188824 9 N 9.352005 12.795379 15.734847 9.471114 11.019200 10 C 3.850973 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124045 6.368027 2.390864 3.829410 12 C 3.657726 2.930789 6.372652 2.405413 1.448595 13 C 5.008645 2.370848 4.132818 2.418722 2.855217 14 C 3.924685 4.151217 6.406009 2.812123 5.018029 15 C 1.746906 4.154139 7.832251 3.017840 4.304758 16 C 5.227050 1.353844 3.587264 3.733065 3.357148 17 C 6.243278 3.614463 3.609800 2.744714 3.627646 18 C 2.535912 6.239160 9.955441 4.363788 5.636126 19 C 6.532833 2.334024 2.342933 4.863087 4.387378 20 C 7.389343 4.108552 2.353286 4.132155 4.599858 21 C 5.930208 3.536662 5.813607 4.191259 1.341758 22 C 1.716892 5.996607 10.135644 5.113760 5.850006 23 C 7.487793 3.589080 1.339356 4.989000 4.894739 24 C 3.983820 7.610678 11.107178 5.144340 6.580223 25 C 7.092854 5.155322 6.302039 4.038605 2.088036 26 C 4.711249 8.713757 12.414756 6.525734 7.759217 27 C 4.967388 8.004204 11.026746 4.823884 6.579849 28 C 6.084897 9.978952 13.511344 7.437222 8.760328 29 C 6.286412 9.363314 12.242402 5.992593 7.731100 30 C 6.763060 10.272285 13.434860 7.210091 8.749304 31 C 8.194839 11.664072 14.694797 8.436889 9.985359 32 H 2.779297 2.382562 6.067145 3.302696 4.078060 33 H 3.339773 3.899621 7.421168 2.561743 2.075120 34 H 3.325786 2.308597 6.396130 3.350248 2.059509 35 H 4.385404 4.993797 6.960759 2.518772 5.193365 36 H 4.793111 3.972437 5.478817 3.098256 5.152579 37 H 3.834858 4.670280 7.097209 3.840662 5.928396 38 H 5.210812 4.581359 6.362341 0.972311 2.492479 39 H 6.448015 4.490700 4.494592 2.324034 3.867802 40 H 6.939641 2.571278 2.606877 5.834842 5.072023 41 H 8.342151 5.191410 2.595903 4.751919 5.411331 42 H 5.804321 3.104399 5.821586 4.844609 2.128883 43 H 2.454333 6.803630 11.093149 6.153123 6.663980 44 H 8.041775 6.158723 6.757028 4.640954 3.128744 45 H 4.446545 8.707421 12.660963 7.039571 8.054190 46 H 4.890842 7.367173 10.095598 3.866967 5.864821 47 H 6.788564 10.847601 14.509560 8.485266 9.696788 48 H 7.106885 9.825599 12.351830 6.130621 7.992959 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.967006 2.255920 0.000000 9 N 7.609352 10.661745 12.728481 0.000000 10 C 3.196930 2.982345 4.422283 10.314618 0.000000 11 C 2.488813 4.473509 5.861851 10.037637 1.558840 12 C 3.531728 2.428256 3.602863 10.315879 1.548868 13 C 4.647679 3.362953 4.198848 11.763897 1.535951 14 C 3.030248 5.405443 6.924489 10.114482 2.552522 15 C 1.295839 4.929038 6.479998 8.866221 2.545058 16 C 5.505696 4.193476 4.365708 12.868797 2.575219 17 C 5.470963 3.662074 4.526272 12.153631 2.547001 18 C 1.378657 6.015536 7.783878 6.865633 4.403990 19 C 6.838585 5.090717 4.838901 14.168418 3.864707 20 C 6.810386 4.650280 4.984066 13.510872 3.841248 21 C 6.032740 2.199831 1.321740 12.260776 3.532133 22 C 2.313047 6.492854 7.965924 7.770600 4.786520 23 C 7.377648 5.257633 5.110442 14.436952 4.329314 24 C 2.455896 6.719584 8.645136 5.390219 5.504291 25 C 6.432635 1.322165 1.354816 11.766037 4.084404 26 C 3.735006 7.950725 9.791279 4.831918 6.808012 27 C 2.834482 6.439240 8.541000 4.834573 5.528391 28 C 4.871456 8.791633 10.712877 3.509025 7.897652 29 C 4.217422 7.446991 9.579279 3.511681 6.820500 30 C 5.066253 8.568602 10.617707 2.595390 7.904927 31 C 6.467856 9.696427 11.761375 1.159592 9.225359 32 H 3.327041 4.964208 5.975473 10.936028 2.141888 33 H 2.939769 2.716227 4.201009 9.323370 2.162234 34 H 3.962232 3.304016 3.918040 10.953559 2.197181 35 H 2.797711 5.326788 7.104456 9.325284 2.824356 36 H 4.063488 5.509555 6.830676 11.073335 2.769544 37 H 3.273771 6.411331 7.882646 10.187607 3.500153 38 H 3.758193 2.000493 4.091745 9.617086 1.934366 39 H 5.238236 3.568290 4.854997 11.447922 2.707788 40 H 7.574960 5.907528 5.355625 15.011364 4.726909 41 H 7.550665 5.241584 5.596631 13.919698 4.710246 42 H 6.354508 3.227528 2.150735 12.856402 3.920772 43 H 3.355150 7.339158 8.710669 7.736964 5.802738 44 H 7.158018 2.101002 2.148895 11.966991 4.924223 45 H 4.091406 8.409916 10.102309 5.634197 7.118838 46 H 2.460313 5.628516 7.797448 5.654458 4.721715 47 H 5.835832 9.771907 11.632961 3.488634 8.887497 48 H 4.849657 7.531552 9.719664 3.493039 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908511 3.081914 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393360 3.860584 4.490290 17 C 3.557348 3.645103 1.394742 3.617757 4.905880 18 C 3.671235 4.389540 5.883456 4.290831 2.217207 19 C 4.450871 4.387572 2.448597 4.881503 5.828532 20 C 4.735342 4.804604 2.437983 4.682942 6.160972 21 C 4.826772 2.529446 3.452178 6.031659 5.404313 22 C 3.915531 4.533655 6.174231 4.771495 2.436466 23 C 5.073160 5.078434 2.793470 5.202532 6.524792 24 C 4.936655 5.495330 7.011517 5.345918 3.583926 25 C 5.612036 3.472841 4.080536 6.529468 6.168726 26 C 6.158893 6.674321 8.317530 6.586547 4.723120 27 C 5.213675 5.677223 6.993858 5.423882 4.118816 28 C 7.350133 7.783935 9.412282 7.668354 5.971497 29 C 6.574613 6.944643 8.260502 6.690989 5.503747 30 C 7.530688 7.903285 9.389230 7.715746 6.299608 31 C 8.911127 9.225620 10.690020 9.029039 7.717008 32 H 1.093918 2.827722 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742823 1.089183 2.866754 4.223811 3.053053 35 H 2.164459 4.178693 3.549732 1.090386 2.748402 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726890 38 H 3.222264 2.418973 2.721288 3.771366 3.750354 39 H 3.737022 3.885829 2.128281 3.605526 4.927420 40 H 5.167452 5.066107 3.424095 5.669140 6.472906 41 H 5.614120 5.714872 3.422368 5.378877 7.016228 42 H 4.981461 2.865657 3.744818 6.269335 5.554750 43 H 4.951057 5.404355 7.173268 5.815711 3.496371 44 H 6.468626 4.455867 4.879420 7.253574 7.021093 45 H 6.341199 6.895824 8.601048 6.865351 4.848989 46 H 4.563312 5.029631 6.129375 4.699301 3.712499 47 H 8.288473 8.711172 10.405286 8.628031 6.867635 48 H 7.039487 7.344197 8.494953 7.041071 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623106 6.790904 0.000000 19 C 1.383654 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490673 4.159616 6.817225 4.214686 4.792357 22 C 6.646171 7.273231 1.367401 8.000518 8.541750 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890283 7.761990 1.475671 9.244410 9.134916 25 C 4.665168 4.190968 7.298584 5.279312 4.852634 26 C 9.114742 9.126649 2.510810 10.480575 10.494040 27 C 8.058037 7.516596 2.481969 9.365532 8.895329 28 C 10.301117 10.112688 3.780917 11.659917 11.493281 29 C 9.374985 8.680463 3.761655 10.664450 10.047840 30 C 10.420043 9.915778 4.270280 11.745838 11.293781 31 C 11.766779 11.134312 5.706052 13.077642 12.501995 32 H 2.754567 3.834604 4.311215 3.979142 4.803564 33 H 4.136553 4.474146 3.595225 5.461188 5.726724 34 H 2.925502 4.168561 4.665050 4.208030 5.167780 35 H 4.584845 3.832157 4.099935 5.608354 4.993941 36 H 3.407926 2.989430 5.353592 4.192823 3.844899 37 H 4.580513 4.618206 4.323654 5.546477 5.574687 38 H 4.000047 2.889825 4.899363 5.051129 4.203153 39 H 3.348824 1.083062 6.578929 3.865485 2.147319 40 H 2.151812 3.864815 8.640074 1.082384 3.408773 41 H 3.838000 2.163553 8.897069 3.398392 1.083083 42 H 3.387760 4.640392 7.064555 4.038736 5.153878 43 H 7.562234 8.310133 2.211255 8.906095 9.565533 44 H 5.550394 4.731360 8.028790 6.047018 5.284435 45 H 9.255543 9.529866 2.741096 10.621650 10.869814 46 H 7.277474 6.543043 2.667870 8.542949 7.913558 47 H 11.242537 11.149000 4.656681 12.608935 12.527318 48 H 9.698960 8.749934 4.629152 10.934665 10.085209 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793847 8.835349 0.000000 24 C 7.815550 2.539695 9.776176 0.000000 25 C 2.088440 7.703353 5.338623 7.996119 0.000000 26 C 8.937156 3.036214 11.083959 1.399895 9.193795 27 C 7.882896 3.763270 9.709795 1.399801 7.701658 28 C 9.963304 4.416397 12.180091 2.421224 10.007274 29 C 9.026242 4.946946 10.938711 2.420743 8.650946 30 C 10.005106 5.212045 12.116565 2.794831 9.762592 31 C 11.234789 6.624041 13.387485 4.230629 10.839779 32 H 4.831027 4.224207 4.836037 5.693069 5.969554 33 H 3.243691 3.828589 6.113500 4.583727 3.882214 34 H 2.647355 4.487344 5.156667 5.919527 4.135011 35 H 6.336102 4.873696 5.751235 4.903354 6.507537 36 H 6.022383 5.793517 4.350081 6.404957 6.493077 37 H 6.910322 4.663011 5.961816 5.391749 7.550944 38 H 3.710505 5.645986 5.099919 5.567285 3.194696 39 H 4.616719 7.252116 3.371122 7.379530 4.215831 40 H 4.696473 8.505550 2.160668 9.964107 6.001013 41 H 5.604518 9.412637 2.142998 9.806284 5.337822 42 H 1.080399 6.909023 4.871762 8.183146 3.147900 43 H 7.603210 1.079780 9.804562 2.944165 8.505563 44 H 3.132249 8.544228 5.901783 8.590532 1.080246 45 H 9.154337 2.749591 11.339724 2.161278 9.635741 46 H 7.196546 4.020897 8.792434 2.144873 6.898396 47 H 10.862886 5.081891 13.177288 3.404603 10.968197 48 H 9.294956 5.885240 11.078803 3.404178 8.681398 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807295 6.140264 8.074898 7.518573 8.387755 33 H 5.724574 4.787503 6.794079 6.022803 6.923422 34 H 6.984857 6.322504 8.189349 7.630375 8.475205 35 H 6.201051 4.735804 7.148490 5.915646 7.027949 36 H 7.666689 6.401576 8.731050 7.638405 8.720940 37 H 6.497525 5.640452 7.608537 6.886917 7.780713 38 H 6.924828 5.149692 7.760989 6.221491 7.457406 39 H 8.772273 6.956579 9.650650 8.027888 9.321811 40 H 11.142454 10.192735 12.370532 11.518852 12.544991 41 H 11.187974 9.439857 12.114733 10.513988 11.810248 42 H 9.236995 8.417070 10.346189 9.618885 10.521110 43 H 2.934378 4.300237 4.263924 5.301909 5.288478 44 H 9.791117 8.146087 10.496887 8.975655 10.125518 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236416 3.322794 0.000000 34 H 9.838773 2.599349 1.779409 0.000000 35 H 8.276773 3.058763 4.259737 4.719459 0.000000 36 H 10.007162 2.497067 4.737584 4.538235 1.776550 37 H 9.099173 2.478859 4.892905 4.857137 1.774753 38 H 8.622260 4.034568 2.556321 3.475374 3.465768 39 H 10.471528 4.284517 4.507677 4.623012 3.500537 40 H 13.903445 4.514611 6.141100 4.682132 6.489092 41 H 12.955059 5.776760 6.575485 6.169365 5.545273 42 H 11.799571 4.751285 3.639661 2.544304 6.733424 43 H 6.629438 5.160917 4.660304 5.261533 5.932040 44 H 11.106902 6.907170 4.771391 5.186528 7.116389 45 H 4.584848 6.835911 5.985284 7.040364 6.638586 46 H 4.601286 5.572677 4.241973 5.787967 3.924620 47 H 2.673354 8.952493 7.710963 9.048790 8.151713 48 H 2.675252 8.048002 6.473120 8.134744 6.157064 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968887 4.807086 0.000000 39 H 3.112135 4.660647 2.414696 0.000000 40 H 5.009881 6.209470 6.026407 4.947787 0.000000 41 H 4.499222 6.267748 4.753824 2.497873 4.296041 42 H 6.248797 7.041066 4.525602 5.267604 4.288030 43 H 6.833542 5.631234 6.633598 8.310231 9.343374 44 H 7.179940 8.307805 3.719955 4.594428 6.798943 45 H 7.953363 6.666507 7.480560 9.285826 11.195892 46 H 5.599766 5.074395 4.191355 5.927639 9.422299 47 H 9.703183 8.499225 8.807789 10.712406 13.282503 48 H 7.902955 7.329376 6.275546 7.992188 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455580 7.578049 0.000000 44 H 5.572027 4.163240 9.349219 0.000000 45 H 11.632927 9.331841 2.300118 10.314484 0.000000 46 H 8.414609 7.799129 4.763046 7.313977 4.292612 47 H 13.168792 11.199522 4.723378 11.467370 2.457635 48 H 10.448739 9.981469 6.318032 8.882930 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7516201139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7094459098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000042 -0.000001528 -0.000001006 2 9 0.000000144 -0.000001256 -0.000000440 3 9 -0.000000140 0.000000884 -0.000000319 4 8 0.000000035 0.000001081 0.000000361 5 7 0.000000036 -0.000000479 0.000001109 6 7 -0.000000049 -0.000000447 -0.000000714 7 7 0.000000034 0.000000271 0.000002100 8 7 -0.000000261 -0.000000274 0.000002591 9 7 -0.000000169 0.000001211 0.000000475 10 6 -0.000000104 0.000000162 -0.000000004 11 6 0.000000118 -0.000000161 -0.000001009 12 6 0.000000082 -0.000000693 0.000000590 13 6 -0.000000107 0.000000252 0.000000098 14 6 -0.000000028 0.000000596 -0.000001599 15 6 0.000000113 -0.000000509 -0.000000919 16 6 0.000000142 -0.000000417 -0.000000423 17 6 -0.000000144 0.000001194 -0.000000023 18 6 0.000000050 -0.000000446 -0.000000619 19 6 -0.000000113 -0.000000208 -0.000000465 20 6 -0.000000106 0.000001400 -0.000000059 21 6 0.000000214 -0.000001045 0.000002012 22 6 0.000000125 -0.000001878 -0.000001033 23 6 0.000000086 0.000000744 -0.000000114 24 6 -0.000000010 -0.000000392 -0.000000542 25 6 0.000000297 0.000000023 0.000002530 26 6 0.000000004 -0.000000776 -0.000000638 27 6 -0.000000023 0.000000419 -0.000000110 28 6 0.000000026 -0.000000425 -0.000000433 29 6 -0.000000081 0.000000884 0.000000087 30 6 -0.000000097 0.000000394 0.000000112 31 6 0.000000156 0.000000740 0.000000048 32 1 -0.000000020 -0.000000683 -0.000001162 33 1 -0.000000046 -0.000000721 0.000000759 34 1 0.000000095 -0.000001386 0.000000450 35 1 -0.000000068 0.000001078 -0.000001389 36 1 -0.000000057 0.000000859 -0.000001682 37 1 -0.000000013 0.000000348 -0.000002271 38 1 0.000000062 0.000000825 0.000001016 39 1 -0.000000199 0.000001639 0.000000180 40 1 0.000000070 -0.000000726 -0.000000491 41 1 -0.000000128 0.000002083 0.000000097 42 1 -0.000000017 -0.000001541 0.000001656 43 1 0.000000142 -0.000002166 -0.000000924 44 1 -0.000000112 0.000000809 0.000003107 45 1 0.000000097 -0.000001425 -0.000000884 46 1 -0.000000038 0.000000877 -0.000000015 47 1 0.000000052 -0.000000750 -0.000000480 48 1 -0.000000093 0.000001562 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000105 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= -2.55D-11 DEPred=-1.86D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.98688524D-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= 3.14411414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87676 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00001 -0.00001 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000036 0.000004 NO Predicted change in Energy=-5.243974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751554 -1.717567 2.594886 2 9 0 -3.548896 -0.960118 1.777133 3 9 0 -6.994206 -0.946777 -1.385167 4 8 0 -0.814720 0.224334 -1.276472 5 7 0 -2.100907 2.015148 0.698666 6 7 0 1.550643 -1.061471 0.252439 7 7 0 -1.835276 2.723440 -0.423088 8 7 0 -3.641116 3.568939 0.632018 9 7 0 8.615195 1.016014 -1.665479 10 6 0 -1.510281 -0.227868 -0.142787 11 6 0 -0.881167 -1.590432 0.278660 12 6 0 -1.349954 0.812070 0.993792 13 6 0 -2.997592 -0.431982 -0.467428 14 6 0 -0.814177 -2.562923 -0.903265 15 6 0 0.483998 -1.421563 0.894156 16 6 0 -3.942761 -0.784183 0.493852 17 6 0 -3.470343 -0.264253 -1.768842 18 6 0 2.651113 -0.991320 1.079930 19 6 0 -5.287147 -0.962697 0.219524 20 6 0 -4.810668 -0.433972 -2.097309 21 6 0 -3.184601 2.525705 1.303028 22 6 0 2.406363 -1.310024 2.386953 23 6 0 -5.698069 -0.780115 -1.091690 24 6 0 3.944755 -0.575513 0.504428 25 6 0 -2.785526 3.642729 -0.415861 26 6 0 5.143238 -0.716521 1.213979 27 6 0 3.977271 -0.024095 -0.781777 28 6 0 6.345936 -0.307019 0.661174 29 6 0 5.175252 0.386817 -1.344840 30 6 0 6.365633 0.248584 -0.623089 31 6 0 7.609858 0.672953 -1.200440 32 1 0 -1.538167 -2.008876 1.046718 33 1 0 -0.293327 1.071675 1.084190 34 1 0 -1.708925 0.423941 1.946061 35 1 0 -0.148203 -2.172056 -1.673099 36 1 0 -1.807156 -2.710113 -1.334721 37 1 0 -0.434973 -3.531408 -0.568711 38 1 0 -0.996020 1.174857 -1.371476 39 1 0 -2.754117 -0.000303 -2.537200 40 1 0 -5.985248 -1.232299 1.001525 41 1 0 -5.166300 -0.301416 -3.111717 42 1 0 -3.592632 2.113081 2.214354 43 1 0 3.089872 -1.315462 3.222841 44 1 0 -2.855995 4.391374 -1.191423 45 1 0 5.145778 -1.161681 2.202979 46 1 0 3.049069 0.078116 -1.331599 47 1 0 7.270710 -0.420641 1.215313 48 1 0 5.193828 0.815706 -2.340349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442558 0.000000 3 F 8.742525 4.676589 0.000000 4 O 4.605606 4.266514 6.290418 0.000000 5 N 5.066098 3.480225 6.087671 2.960145 0.000000 6 N 2.560481 5.323557 8.701113 3.096096 4.795677 7 N 5.960067 4.620180 6.403956 2.831135 1.352985 8 N 7.148115 4.672488 5.975277 4.776737 2.188824 9 N 9.352006 12.795381 15.734819 9.471082 11.019178 10 C 3.850968 2.894517 5.668666 1.404825 2.467388 11 C 2.836695 3.124019 6.368035 2.390863 3.829410 12 C 3.657718 2.930805 6.372643 2.405412 1.448594 13 C 5.008651 2.370848 4.132818 2.418725 2.855217 14 C 3.924691 4.151169 6.406007 2.812131 5.018026 15 C 1.746907 4.154132 7.832259 3.017826 4.304757 16 C 5.227059 1.353844 3.587265 3.733067 3.357176 17 C 6.243289 3.614463 3.609800 2.744718 3.627619 18 C 2.535912 6.239165 9.955444 4.363765 5.636125 19 C 6.532847 2.334024 2.342934 4.863091 4.387399 20 C 7.389359 4.108552 2.353286 4.132159 4.599834 21 C 5.930225 3.536728 5.813572 4.191236 1.341758 22 C 1.716892 5.996617 10.135657 5.113738 5.850005 23 C 7.487810 3.589079 1.339357 4.989004 4.894737 24 C 3.983821 7.610683 11.107172 5.144314 6.580218 25 C 7.092835 5.155401 6.302072 4.038583 2.088036 26 C 4.711251 8.713763 12.414755 6.525705 7.759201 27 C 4.967388 8.004208 11.026728 4.823859 6.579853 28 C 6.084899 9.978958 13.511336 7.437191 8.760309 29 C 6.286412 9.363317 12.242378 5.992566 7.731097 30 C 6.763061 10.272289 13.434842 7.210061 8.749290 31 C 8.194841 11.664075 14.694773 8.436858 9.985341 32 H 2.779300 2.382526 6.067165 3.302697 4.078061 33 H 3.339738 3.899626 7.421163 2.561750 2.075118 34 H 3.325807 2.308603 6.396104 3.350248 2.059510 35 H 4.385409 4.993757 6.960746 2.518778 5.193361 36 H 4.793115 3.972377 5.478813 3.098273 5.152576 37 H 3.834867 4.670228 7.097215 3.840668 5.928394 38 H 5.210773 4.581378 6.362370 0.972311 2.492459 39 H 6.448026 4.490700 4.494591 2.324039 3.867758 40 H 6.939654 2.571277 2.606878 5.834844 5.072056 41 H 8.342170 5.191410 2.595902 4.751924 5.411296 42 H 5.804362 3.104452 5.821511 4.844587 2.128884 43 H 2.454332 6.803645 11.093165 6.153100 6.663979 44 H 8.041747 6.158806 6.757084 4.640933 3.128744 45 H 4.446549 8.707429 12.660971 7.039542 8.054169 46 H 4.890841 7.367176 10.095576 3.866948 5.864837 47 H 6.788566 10.847606 14.509554 8.485233 9.696762 48 H 7.106885 9.825601 12.351798 6.130596 7.992961 6 7 8 9 10 6 N 0.000000 7 N 5.123118 0.000000 8 N 6.967003 2.255920 0.000000 9 N 7.609352 10.661668 12.728435 0.000000 10 C 3.196929 2.982349 4.422275 10.314606 0.000000 11 C 2.488812 4.473507 5.861850 10.037635 1.558840 12 C 3.531745 2.428254 3.602864 10.315886 1.548867 13 C 4.647677 3.362980 4.198842 11.763878 1.535951 14 C 3.030245 5.405445 6.924478 10.114485 2.552522 15 C 1.295839 4.929018 6.479999 8.866221 2.545056 16 C 5.505693 4.193529 4.365747 12.868787 2.575219 17 C 5.470963 3.662077 4.526218 12.153600 2.547003 18 C 1.378657 6.015495 7.783876 6.865634 4.403986 19 C 6.838583 5.090773 4.838935 14.168403 3.864707 20 C 6.810386 4.650293 4.984011 13.510838 3.841249 21 C 6.032753 2.199831 1.321740 12.260766 3.532123 22 C 2.313047 6.492816 7.965932 7.770602 4.786517 23 C 7.377647 5.257671 5.110430 14.436926 4.329314 24 C 2.455896 6.719533 8.645125 5.390219 5.504286 25 C 6.432611 1.322165 1.354817 11.765951 4.084402 26 C 3.735008 7.950658 9.791257 4.831919 6.808003 27 C 2.834479 6.439200 8.540990 4.834573 5.528386 28 C 4.871457 8.791560 10.712847 3.509026 7.897643 29 C 4.217420 7.446941 9.579259 3.511681 6.820493 30 C 5.066253 8.568537 10.617677 2.595391 7.904918 31 C 6.467857 9.696356 11.761337 1.159592 9.225348 32 H 3.327041 4.964213 5.975482 10.936028 2.141889 33 H 2.939787 2.716215 4.201009 9.323387 2.162236 34 H 3.962270 3.304016 3.918045 10.953594 2.197180 35 H 2.797709 5.326783 7.104437 9.325287 2.824355 36 H 4.063485 5.509570 6.830663 11.073338 2.769545 37 H 3.273767 6.411331 7.882640 10.187614 3.500153 38 H 3.758159 2.000475 4.091716 9.617023 1.934367 39 H 5.238237 3.568265 4.854914 11.447884 2.707791 40 H 7.574957 5.907594 5.355687 15.011354 4.726908 41 H 7.550666 5.241584 5.596551 13.919656 4.710247 42 H 6.354539 3.227528 2.150735 12.856426 3.920757 43 H 3.355149 7.339115 8.710679 7.736966 5.802734 44 H 7.157982 2.101002 2.148895 11.966870 4.924223 45 H 4.091410 8.409845 10.102286 5.634197 7.118830 46 H 2.460307 5.628495 7.797448 5.654457 4.721713 47 H 5.835834 9.771826 11.632924 3.488635 8.887486 48 H 4.849653 7.531510 9.719644 3.493039 7.131859 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525452 2.529336 0.000000 14 C 1.532049 3.908511 3.081909 0.000000 15 C 1.506993 2.891786 3.867124 2.493729 0.000000 16 C 3.173280 3.085549 1.393359 3.860556 4.490289 17 C 3.557366 3.645089 1.394742 3.617779 4.905889 18 C 3.671235 4.389553 5.883455 4.290831 2.217207 19 C 4.450867 4.387571 2.448597 4.881480 5.828534 20 C 4.735358 4.804589 2.437983 4.682960 6.160982 21 C 4.826772 2.529447 3.452159 6.031648 5.404325 22 C 3.915530 4.533663 6.174235 4.771495 2.436466 23 C 5.073167 5.078425 2.793471 5.202529 6.524799 24 C 4.936654 5.495344 7.011510 5.345917 3.583926 25 C 5.612034 3.472840 4.080552 6.529464 6.168711 26 C 6.158895 6.674325 8.317523 6.586555 4.723122 27 C 5.213670 5.677247 6.993847 5.423871 4.118813 28 C 7.350134 7.783939 9.412272 7.668362 5.971499 29 C 6.574608 6.944663 8.260488 6.690980 5.503745 30 C 7.530687 7.903297 9.389216 7.715746 6.299607 31 C 8.911125 9.225629 10.690004 9.029040 7.717008 32 H 1.093918 2.827713 2.628526 2.152571 2.111247 33 H 2.842754 1.091800 3.461438 4.175112 2.618508 34 H 2.742829 1.089183 2.866740 4.223812 3.053081 35 H 2.164460 4.178699 3.549721 1.090386 2.748403 36 H 2.171207 4.246973 2.712787 1.092624 3.446395 37 H 2.164373 4.705784 4.022898 1.092559 2.726891 38 H 3.222260 2.418961 2.721309 3.771377 3.750325 39 H 3.737048 3.885812 2.128282 3.605570 4.927431 40 H 5.167441 5.066109 3.424094 5.669106 6.472905 41 H 5.614142 5.714854 3.422369 5.378908 7.016240 42 H 4.981462 2.865660 3.744780 6.269320 5.554777 43 H 4.951056 5.404360 7.173273 5.815712 3.496371 44 H 6.468624 4.455865 4.879445 7.253571 7.021070 45 H 6.341206 6.895821 8.601046 6.865369 4.848994 46 H 4.563303 5.029665 6.129363 4.699279 3.712494 47 H 8.288476 8.711171 10.405276 8.628044 6.867638 48 H 7.039479 7.344221 8.494935 7.041056 6.135951 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623108 6.790902 0.000000 19 C 1.383654 2.782482 7.984804 0.000000 20 C 2.755000 1.390384 8.129186 2.423695 0.000000 21 C 3.490692 4.159556 6.817242 4.214693 4.792293 22 C 6.646180 7.273235 1.367401 8.000530 8.541757 23 C 2.365389 2.384830 8.629564 1.386173 1.385123 24 C 7.890282 7.761979 1.475671 9.244409 9.134906 25 C 4.665225 4.190948 7.298551 5.279373 4.852624 26 C 9.114743 9.126639 2.510811 10.480576 10.494032 27 C 8.058031 7.516577 2.481969 9.365523 8.895308 28 C 10.301114 10.112672 3.780918 11.659914 11.493266 29 C 9.374977 8.680437 3.761655 10.664437 10.047811 30 C 10.420036 9.915754 4.270280 11.745829 11.293756 31 C 11.766770 11.134285 5.706053 13.077630 12.501965 32 H 2.754561 3.834631 4.311216 3.979145 4.803592 33 H 4.136554 4.474140 3.595232 5.461187 5.726717 34 H 2.925491 4.168538 4.665091 4.208013 5.167753 35 H 4.584816 3.832166 4.099936 5.608326 4.993944 36 H 3.407887 2.989462 5.353592 4.192789 3.844925 37 H 4.580487 4.618234 4.323655 5.546457 5.574713 38 H 4.000070 2.889846 4.899315 5.051157 4.203177 39 H 3.348824 1.083062 6.578925 3.865485 2.147318 40 H 2.151812 3.864815 8.640079 1.082384 3.408773 41 H 3.837999 2.163553 8.897068 3.398391 1.083083 42 H 3.387750 4.640315 7.064600 4.038705 5.153787 43 H 7.562246 8.310137 2.211255 8.906111 9.565541 44 H 5.550459 4.731353 8.028740 6.047094 5.284443 45 H 9.255547 9.529862 2.741097 10.621658 10.869814 46 H 7.277466 6.543022 2.667870 8.542937 7.913534 47 H 11.242535 11.148985 4.656682 12.608934 12.527304 48 H 9.698948 8.749903 4.629152 10.934648 10.085173 21 22 23 24 25 21 C 0.000000 22 C 6.866337 0.000000 23 C 4.793813 8.835359 0.000000 24 C 7.815563 2.539696 9.776170 0.000000 25 C 2.088440 7.703326 5.338652 7.996073 0.000000 26 C 8.937162 3.036215 11.083956 1.399896 9.193733 27 C 7.882911 3.763272 9.709779 1.399801 7.701617 28 C 9.963304 4.416398 12.180082 2.421225 10.007203 29 C 9.026250 4.946948 10.938690 2.420743 8.650893 30 C 10.005108 5.212047 12.116548 2.794832 9.762524 31 C 11.234785 6.624043 13.387463 4.230630 10.839702 32 H 4.831031 4.224209 4.836055 5.693069 5.969563 33 H 3.243695 3.828577 6.113495 4.583742 3.882207 34 H 2.647361 4.487384 5.156642 5.919570 4.135014 35 H 6.336088 4.873697 5.751222 4.903353 6.507523 36 H 6.022364 5.793518 4.350076 6.404956 6.493082 37 H 6.910317 4.663013 5.961820 5.391749 7.550940 38 H 3.710478 5.645939 5.099947 5.567232 3.194671 39 H 4.616643 7.252117 3.371122 7.379516 4.215774 40 H 4.696502 8.505563 2.160668 9.964107 6.001092 41 H 5.604438 9.412645 2.142998 9.806271 5.337791 42 H 1.080399 6.909079 4.871691 8.183189 3.147900 43 H 7.603240 1.079780 9.804575 2.944167 8.505535 44 H 3.132249 8.544186 5.901833 8.590464 1.080246 45 H 9.154339 2.749590 11.339729 2.161278 9.635676 46 H 7.196568 4.020899 8.792414 2.144873 6.898372 47 H 10.862881 5.081891 13.177281 3.404603 10.968117 48 H 9.294964 5.885242 11.078774 3.404178 8.681348 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807299 6.140260 8.074901 7.518569 8.387755 33 H 5.724572 4.787541 6.794082 6.022838 6.923441 34 H 6.984893 6.322551 8.189384 7.630419 8.475244 35 H 6.201060 4.735792 7.148498 5.915637 7.027950 36 H 7.666698 6.401565 8.731057 7.638396 8.720940 37 H 6.497539 5.640438 7.608550 6.886907 7.780716 38 H 6.924766 5.149646 7.760924 6.221440 7.457346 39 H 8.772259 6.956555 9.650629 8.027857 9.321782 40 H 11.142458 10.192728 12.370533 11.518843 12.544986 41 H 11.187963 9.439831 12.114714 10.513953 11.810218 42 H 9.237035 8.417110 10.346225 9.618921 10.521144 43 H 2.934378 4.300241 4.263924 5.301913 5.288481 44 H 9.791030 8.146023 10.496787 8.975574 10.125420 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236434 3.322773 0.000000 34 H 9.838810 2.599341 1.779409 0.000000 35 H 8.276774 3.058763 4.259753 4.719468 0.000000 36 H 10.007163 2.497066 4.737587 4.538224 1.776550 37 H 9.099178 2.478860 4.892905 4.857141 1.774752 38 H 8.622198 4.034567 2.556310 3.475364 3.465775 39 H 10.471494 4.284550 4.507671 4.622991 3.500568 40 H 13.903437 4.514604 6.141099 4.682118 6.489057 41 H 12.955022 5.776794 6.575476 6.169336 5.545288 42 H 11.799600 4.751287 3.639671 2.544313 6.733408 43 H 6.629441 5.160919 4.660288 5.261572 5.932041 44 H 11.106791 6.907180 4.771382 5.186530 7.116373 45 H 4.584848 6.835919 5.985267 7.040394 6.638604 46 H 4.601286 5.572670 4.242029 5.788018 3.924594 47 H 2.673355 8.952498 7.710957 9.048821 8.151727 48 H 2.675252 8.047996 6.473165 8.134788 6.157048 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968914 4.807091 0.000000 39 H 3.112196 4.660695 2.414708 0.000000 40 H 5.009834 6.209436 6.026436 4.947787 0.000000 41 H 4.499265 6.267788 4.753846 2.497872 4.296042 42 H 6.248764 7.041059 4.525575 5.267520 4.288023 43 H 6.833543 5.631236 6.633548 8.310231 9.343392 44 H 7.179952 8.307802 3.719934 4.594379 6.799040 45 H 7.953380 6.666532 7.480496 9.285819 11.195902 46 H 5.599745 5.074368 4.191322 5.927613 9.422290 47 H 9.703196 8.499245 8.807720 10.712386 13.282505 48 H 7.902940 7.329359 6.275502 7.992150 11.846274 41 42 43 44 45 41 H 0.000000 42 H 6.055845 0.000000 43 H 10.455587 7.578114 0.000000 44 H 5.572012 4.163240 9.349173 0.000000 45 H 11.632927 9.331880 2.300112 10.314395 0.000000 46 H 8.414580 7.799170 4.763050 7.313933 4.292613 47 H 13.168775 11.199555 4.723376 11.467259 2.457634 48 H 10.448695 9.981502 6.318037 8.882853 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832946 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521054289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099312378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000002 -0.000002 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3040 1915. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 -0.000002170 -0.000001443 2 9 -0.000000113 -0.000001137 -0.000000419 3 9 0.000000054 0.000000891 -0.000000210 4 8 -0.000000058 0.000000454 0.000000229 5 7 -0.000000069 -0.000000290 0.000001798 6 7 0.000000225 0.000000114 -0.000000644 7 7 -0.000000206 0.000000276 0.000001869 8 7 0.000000244 -0.000000635 0.000002655 9 7 -0.000000015 0.000000987 0.000000334 10 6 0.000000124 -0.000000197 -0.000000138 11 6 -0.000000149 -0.000000089 -0.000001169 12 6 0.000000104 -0.000000587 0.000000912 13 6 0.000000078 0.000000359 -0.000000526 14 6 -0.000000025 0.000000531 -0.000001659 15 6 -0.000000132 -0.000000610 -0.000000462 16 6 -0.000000153 -0.000000425 -0.000000016 17 6 0.000000139 0.000001143 0.000000302 18 6 -0.000000030 -0.000001272 -0.000000927 19 6 0.000000273 -0.000000100 -0.000000158 20 6 -0.000000187 0.000001302 0.000000007 21 6 0.000000083 -0.000000891 0.000001879 22 6 0.000000077 -0.000001040 -0.000000721 23 6 -0.000000189 0.000000733 -0.000000539 24 6 0.000000160 -0.000000336 -0.000000400 25 6 -0.000000222 0.000000464 0.000002561 26 6 0.000000102 -0.000000728 -0.000000655 27 6 -0.000000048 0.000000585 -0.000000164 28 6 -0.000000063 -0.000000435 -0.000000342 29 6 0.000000003 0.000000866 0.000000200 30 6 -0.000000016 0.000000404 -0.000000187 31 6 -0.000000212 0.000000943 0.000000376 32 1 0.000000210 -0.000000760 -0.000001318 33 1 0.000000081 -0.000000747 0.000000815 34 1 0.000000034 -0.000001241 0.000000417 35 1 -0.000000053 0.000001150 -0.000001356 36 1 -0.000000042 0.000000883 -0.000001670 37 1 -0.000000024 0.000000381 -0.000002271 38 1 -0.000000223 0.000000993 0.000000739 39 1 -0.000000062 0.000001626 0.000000120 40 1 -0.000000008 -0.000000677 -0.000000540 41 1 -0.000000113 0.000002017 0.000000063 42 1 0.000000149 -0.000001411 0.000001602 43 1 0.000000136 -0.000002107 -0.000000937 44 1 -0.000000053 0.000000752 0.000003070 45 1 0.000000079 -0.000001535 -0.000000932 46 1 -0.000000062 0.000000876 0.000000001 47 1 0.000000078 -0.000000857 -0.000000547 48 1 -0.000000090 0.000001548 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000132 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= 4.23D-11 DEPred=-5.24D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.11639223D-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: 0.42734 0.57266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 -0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 0.00000 1.56029 A2 1.87676 0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87519 -0.00000 0.00000 -0.00000 -0.00000 1.87519 A10 1.90160 0.00000 -0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 -0.00000 -0.00000 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2.07540 0.00000 -0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 -0.00000 -0.00001 -0.00588 D4 3.12239 -0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.82992 -0.00000 -0.00002 0.00000 -0.00002 -2.82994 D6 -0.74457 -0.00000 -0.00002 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0.00159 -0.00000 0.00000 -0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 -0.00000 0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 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 0.000020 0.000004 NO Predicted change in Energy=-6.040826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751551 -1.717575 2.594876 2 9 0 -3.548892 -0.960078 1.777141 3 9 0 -6.994210 -0.946781 -1.385150 4 8 0 -0.814726 0.224332 -1.276489 5 7 0 -2.100905 2.015150 0.698660 6 7 0 1.550644 -1.061466 0.252435 7 7 0 -1.835304 2.723435 -0.423106 8 7 0 -3.641120 3.568937 0.632039 9 7 0 8.615206 1.016005 -1.665461 10 6 0 -1.510280 -0.227866 -0.142797 11 6 0 -0.881165 -1.590429 0.278649 12 6 0 -1.349943 0.812077 0.993777 13 6 0 -2.997592 -0.431980 -0.467430 14 6 0 -0.814173 -2.562919 -0.903277 15 6 0 0.483998 -1.421562 0.894149 16 6 0 -3.942760 -0.784163 0.493859 17 6 0 -3.470346 -0.264273 -1.768846 18 6 0 2.651112 -0.991319 1.079928 19 6 0 -5.287147 -0.962678 0.219537 20 6 0 -4.810673 -0.433995 -2.097307 21 6 0 -3.184586 2.525709 1.303046 22 6 0 2.406359 -1.310024 2.386951 23 6 0 -5.698072 -0.780118 -1.091679 24 6 0 3.944756 -0.575512 0.504431 25 6 0 -2.785557 3.642722 -0.415861 26 6 0 5.143239 -0.716536 1.213980 27 6 0 3.977274 -0.024078 -0.781767 28 6 0 6.345939 -0.307036 0.661179 29 6 0 5.175258 0.386833 -1.344826 30 6 0 6.365639 0.248583 -0.623077 31 6 0 7.609866 0.672950 -1.200424 32 1 0 -1.538167 -2.008874 1.046704 33 1 0 -0.293315 1.071685 1.084160 34 1 0 -1.708899 0.423949 1.946052 35 1 0 -0.148195 -2.172052 -1.673108 36 1 0 -1.807150 -2.710107 -1.334737 37 1 0 -0.434971 -3.531404 -0.568723 38 1 0 -0.996042 1.174851 -1.371504 39 1 0 -2.754122 -0.000338 -2.537211 40 1 0 -5.985248 -1.232264 1.001543 41 1 0 -5.166306 -0.301457 -3.111716 42 1 0 -3.592593 2.113090 2.214385 43 1 0 3.089866 -1.315463 3.222841 44 1 0 -2.856047 4.391361 -1.191427 45 1 0 5.145776 -1.161711 2.202974 46 1 0 3.049073 0.078145 -1.331587 47 1 0 7.270713 -0.420672 1.215315 48 1 0 5.193837 0.815733 -2.340329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.742514 4.676589 0.000000 4 O 4.605616 4.266514 6.290416 0.000000 5 N 5.066101 3.480197 6.087671 2.960152 0.000000 6 N 2.560480 5.323559 8.701114 3.096105 4.795675 7 N 5.960084 4.620145 6.403931 2.831141 1.352985 8 N 7.148111 4.672444 5.975280 4.776752 2.188824 9 N 9.352005 12.795378 15.734833 9.471096 11.019183 10 C 3.850970 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124034 6.368032 2.390863 3.829410 12 C 3.657722 2.930797 6.372647 2.405412 1.448594 13 C 5.008648 2.370848 4.132818 2.418724 2.855217 14 C 3.924688 4.151197 6.406011 2.812126 5.018028 15 C 1.746907 4.154136 7.832255 3.017834 4.304757 16 C 5.227054 1.353844 3.587265 3.733066 3.357160 17 C 6.243283 3.614463 3.609800 2.744716 3.627634 18 C 2.535912 6.239161 9.955443 4.363777 5.636124 19 C 6.532839 2.334024 2.342934 4.863089 4.387386 20 C 7.389350 4.108552 2.353286 4.132157 4.599846 21 C 5.930215 3.536693 5.813590 4.191249 1.341758 22 C 1.716892 5.996611 10.135650 5.113749 5.850004 23 C 7.487801 3.589080 1.339357 4.989002 4.894737 24 C 3.983820 7.610679 11.107175 5.144327 6.580219 25 C 7.092845 5.155357 6.302050 4.038594 2.088036 26 C 4.711250 8.713759 12.414756 6.525719 7.759207 27 C 4.967388 8.004204 11.026737 4.823871 6.579847 28 C 6.084898 9.978953 13.511340 7.437206 8.760315 29 C 6.286411 9.363314 12.242390 5.992578 7.731093 30 C 6.763060 10.272285 13.434851 7.210075 8.749293 31 C 8.194840 11.664071 14.694785 8.436872 9.985345 32 H 2.779299 2.382547 6.067155 3.302696 4.078061 33 H 3.339757 3.899623 7.421165 2.561746 2.075119 34 H 3.325795 2.308600 6.396118 3.350248 2.059509 35 H 4.385406 4.993780 6.960757 2.518774 5.193363 36 H 4.793113 3.972412 5.478819 3.098263 5.152578 37 H 3.834863 4.670257 7.097214 3.840664 5.928395 38 H 5.210794 4.581368 6.362353 0.972311 2.492470 39 H 6.448020 4.490701 4.494591 2.324037 3.867783 40 H 6.939647 2.571278 2.606877 5.834843 5.072037 41 H 8.342160 5.191410 2.595902 4.751922 5.411314 42 H 5.804339 3.104425 5.821552 4.844600 2.128884 43 H 2.454333 6.803635 11.093156 6.153111 6.663977 44 H 8.041763 6.158760 6.757047 4.640943 3.128744 45 H 4.446547 8.707424 12.660967 7.039557 8.054179 46 H 4.890842 7.367173 10.095587 3.866957 5.864825 47 H 6.788566 10.847602 14.509557 8.485249 9.696772 48 H 7.106885 9.825598 12.351815 6.130607 7.992954 6 7 8 9 10 6 N 0.000000 7 N 5.123132 0.000000 8 N 6.967004 2.255920 0.000000 9 N 7.609352 10.661703 12.728451 0.000000 10 C 3.196930 2.982346 4.422279 10.314610 0.000000 11 C 2.488813 4.473507 5.861850 10.037636 1.558840 12 C 3.531736 2.428255 3.602863 10.315877 1.548867 13 C 4.647679 3.362964 4.198845 11.763886 1.535951 14 C 3.030246 5.405443 6.924484 10.114484 2.552522 15 C 1.295839 4.929029 6.479998 8.866221 2.545057 16 C 5.505695 4.193499 4.365725 12.868790 2.575219 17 C 5.470964 3.662073 4.526247 12.153616 2.547002 18 C 1.378657 6.015517 7.783876 6.865633 4.403988 19 C 6.838585 5.090740 4.838914 14.168409 3.864707 20 C 6.810387 4.650283 4.984039 13.510855 3.841248 21 C 6.032745 2.199831 1.321740 12.260763 3.532129 22 C 2.313047 6.492836 7.965925 7.770600 4.786518 23 C 7.377648 5.257647 5.110434 14.436939 4.329314 24 C 2.455896 6.719559 8.645129 5.390219 5.504288 25 C 6.432624 1.322165 1.354817 11.765990 4.084402 26 C 3.735007 7.950692 9.791266 4.831918 6.808007 27 C 2.834481 6.439219 8.540991 4.834573 5.528387 28 C 4.871456 8.791596 10.712859 3.509026 7.897647 29 C 4.217421 7.446963 9.579264 3.511681 6.820495 30 C 5.066253 8.568568 10.617687 2.595390 7.904921 31 C 6.467857 9.696389 11.761350 1.159592 9.225352 32 H 3.327041 4.964210 5.975477 10.936028 2.141888 33 H 2.939777 2.716222 4.201009 9.323372 2.162235 34 H 3.962249 3.304016 3.918042 10.953570 2.197181 35 H 2.797709 5.326784 7.104447 9.325286 2.824356 36 H 4.063486 5.509560 6.830670 11.073337 2.769544 37 H 3.273769 6.411330 7.882643 10.187614 3.500153 38 H 3.758178 2.000484 4.091732 9.617053 1.934366 39 H 5.238237 3.568278 4.854960 11.447904 2.707789 40 H 7.574959 5.907556 5.355651 15.011358 4.726909 41 H 7.550666 5.241581 5.596592 13.919678 4.710246 42 H 6.354522 3.227528 2.150735 12.856405 3.920766 43 H 3.355149 7.339137 8.710671 7.736964 5.802735 44 H 7.158002 2.101002 2.148895 11.966928 4.924222 45 H 4.091408 8.409883 10.102296 5.634197 7.118833 46 H 2.460310 5.628503 7.797444 5.654457 4.721712 47 H 5.835833 9.771867 11.632940 3.488634 8.887491 48 H 4.849655 7.531527 9.719648 3.493039 7.131860 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529339 0.000000 14 C 1.532049 3.908511 3.081912 0.000000 15 C 1.506993 2.891782 3.867123 2.493729 0.000000 16 C 3.173286 3.085547 1.393359 3.860573 4.490289 17 C 3.557356 3.645096 1.394742 3.617767 4.905884 18 C 3.671235 4.389544 5.883455 4.290831 2.217207 19 C 4.450870 4.387571 2.448597 4.881495 5.828533 20 C 4.735350 4.804597 2.437983 4.682952 6.160977 21 C 4.826772 2.529446 3.452170 6.031654 5.404318 22 C 3.915531 4.533657 6.174232 4.771495 2.436466 23 C 5.073164 5.078429 2.793471 5.202533 6.524796 24 C 4.936654 5.495334 7.011513 5.345917 3.583926 25 C 5.612034 3.472841 4.080542 6.529465 6.168718 26 C 6.158894 6.674320 8.317526 6.586551 4.723121 27 C 5.213672 5.677231 6.993851 5.423877 4.118815 28 C 7.350134 7.783934 9.412276 7.668359 5.971498 29 C 6.574611 6.944648 8.260494 6.690985 5.503746 30 C 7.530687 7.903287 9.389222 7.715747 6.299608 31 C 8.911126 9.225619 10.690011 9.029040 7.717008 32 H 1.093918 2.827719 2.628521 2.152571 2.111246 33 H 2.842757 1.091800 3.461439 4.175110 2.618511 34 H 2.742826 1.089183 2.866748 4.223812 3.053065 35 H 2.164460 4.178695 3.549728 1.090386 2.748402 36 H 2.171207 4.246975 2.712791 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726891 38 H 3.222262 2.418968 2.721297 3.771370 3.750341 39 H 3.737033 3.885822 2.128282 3.605545 4.927426 40 H 5.167448 5.066108 3.424095 5.669127 6.472906 41 H 5.614130 5.714864 3.422368 5.378892 7.016234 42 H 4.981463 2.865659 3.744802 6.269330 5.554762 43 H 4.951057 5.404355 7.173269 5.815713 3.496371 44 H 6.468624 4.455866 4.879429 7.253571 7.021082 45 H 6.341202 6.895821 8.601047 6.865360 4.848991 46 H 4.563307 5.029644 6.129368 4.699290 3.712496 47 H 8.288474 8.711168 10.405280 8.628038 6.867636 48 H 7.039483 7.344204 8.494943 7.041064 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623107 6.790903 0.000000 19 C 1.383654 2.782481 7.984802 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490682 4.159589 6.817231 4.214689 4.792328 22 C 6.646175 7.273232 1.367401 8.000523 8.541753 23 C 2.365390 2.384830 8.629563 1.386173 1.385123 24 C 7.890282 7.761985 1.475671 9.244409 9.134911 25 C 4.665192 4.190957 7.298568 5.279337 4.852626 26 C 9.114742 9.126644 2.510810 10.480575 10.494037 27 C 8.058033 7.516587 2.481969 9.365527 8.895319 28 C 10.301115 10.112680 3.780918 11.659914 11.493274 29 C 9.374980 8.680450 3.761655 10.664443 10.047826 30 C 10.420038 9.915766 4.270280 11.745832 11.293769 31 C 11.766773 11.134299 5.706053 13.077635 12.501981 32 H 2.754564 3.834615 4.311216 3.979144 4.803577 33 H 4.136553 4.474143 3.595227 5.461187 5.726720 34 H 2.925497 4.168551 4.665067 4.208022 5.167767 35 H 4.584834 3.832163 4.099934 5.608344 4.993945 36 H 3.407911 2.989444 5.353592 4.192811 3.844913 37 H 4.580502 4.618219 4.323655 5.546470 5.574700 38 H 4.000057 2.889834 4.899341 5.051141 4.203164 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640076 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387757 4.640358 7.064574 4.038722 5.153838 43 H 7.562239 8.310134 2.211255 8.906102 9.565536 44 H 5.550421 4.731353 8.028767 6.047048 5.284433 45 H 9.255544 9.529864 2.741097 10.621653 10.869814 46 H 7.277469 6.543033 2.667870 8.542943 7.913547 47 H 11.242535 11.148993 4.656681 12.608934 12.527312 48 H 9.698953 8.749919 4.629152 10.934656 10.085192 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 4.793831 8.835353 0.000000 24 C 7.815553 2.539695 9.776173 0.000000 25 C 2.088441 7.703339 5.338632 7.996096 0.000000 26 C 8.937155 3.036215 11.083958 1.399895 9.193765 27 C 7.882899 3.763271 9.709787 1.399801 7.701636 28 C 9.963299 4.416397 12.180087 2.421224 10.007238 29 C 9.026240 4.946947 10.938701 2.420743 8.650917 30 C 10.005101 5.212046 12.116556 2.794831 9.762556 31 C 11.234779 6.624042 13.387474 4.230629 10.839737 32 H 4.831030 4.224208 4.836046 5.693069 5.969558 33 H 3.243693 3.828582 6.113497 4.583731 3.882211 34 H 2.647358 4.487360 5.156655 5.919544 4.135012 35 H 6.336096 4.873696 5.751232 4.903353 6.507529 36 H 6.022375 5.793518 4.350082 6.404956 6.493078 37 H 6.910320 4.663013 5.961819 5.391750 7.550941 38 H 3.710493 5.645964 5.099931 5.567260 3.194684 39 H 4.616685 7.252117 3.371122 7.379524 4.215804 40 H 4.696486 8.505555 2.160668 9.964107 6.001046 41 H 5.604481 9.412641 2.142998 9.806278 5.337804 42 H 1.080399 6.909046 4.871730 8.183163 3.147900 43 H 7.603220 1.079780 9.804567 2.944166 8.505548 44 H 3.132250 8.544208 5.901800 8.590499 1.080246 45 H 9.154335 2.749591 11.339726 2.161278 9.635710 46 H 7.196552 4.020897 8.792424 2.144873 6.898382 47 H 10.862878 5.081891 13.177284 3.404603 10.968157 48 H 9.294953 5.885240 11.078788 3.404178 8.681369 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140262 8.074900 7.518571 8.387755 33 H 5.724570 4.787517 6.794077 6.022814 6.923426 34 H 6.984871 6.322523 8.189362 7.630391 8.475219 35 H 6.201054 4.735798 7.148493 5.915642 7.027949 36 H 7.666693 6.401570 8.731053 7.638401 8.720940 37 H 6.497533 5.640447 7.608545 6.886915 7.780717 38 H 6.924798 5.149669 7.760957 6.221465 7.457376 39 H 8.772267 6.956568 9.650640 8.027873 9.321797 40 H 11.142456 10.192731 12.370532 11.518846 12.544987 41 H 11.187969 9.439845 12.114725 10.513972 11.810234 42 H 9.237010 8.417084 10.346201 9.618896 10.521119 43 H 2.934378 4.300239 4.263924 5.301910 5.288479 44 H 9.791076 8.146054 10.496838 8.975614 10.125469 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236419 3.322785 0.000000 34 H 9.838785 2.599347 1.779409 0.000000 35 H 8.276774 3.058763 4.259744 4.719463 0.000000 36 H 10.007163 2.497067 4.737585 4.538231 1.776550 37 H 9.099179 2.478860 4.892905 4.857139 1.774753 38 H 8.622229 4.034567 2.556316 3.475370 3.465770 39 H 10.471512 4.284531 4.507674 4.623003 3.500552 40 H 13.903440 4.514609 6.141100 4.682126 6.489079 41 H 12.955041 5.776775 6.575480 6.169352 5.545283 42 H 11.799577 4.751288 3.639665 2.544308 6.733418 43 H 6.629439 5.160918 4.660295 5.261548 5.932040 44 H 11.106845 6.907174 4.771388 5.186529 7.116380 45 H 4.584848 6.835915 5.985274 7.040376 6.638594 46 H 4.601286 5.572673 4.241995 5.787987 3.924607 47 H 2.673355 8.952496 7.710957 9.048801 8.151719 48 H 2.675252 8.047999 6.473135 8.134760 6.157057 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968897 4.807088 0.000000 39 H 3.112161 4.660668 2.414702 0.000000 40 H 5.009863 6.209457 6.026420 4.947787 0.000000 41 H 4.499243 6.267767 4.753833 2.497872 4.296042 42 H 6.248784 7.041064 4.525590 5.267568 4.288027 43 H 6.833543 5.631237 6.633574 8.310231 9.343382 44 H 7.179942 8.307802 3.719944 4.594404 6.798983 45 H 7.953371 6.666520 7.480530 9.285823 11.195897 46 H 5.599756 5.074384 4.191337 5.927626 9.422294 47 H 9.703189 8.499237 8.807755 10.712397 13.282503 48 H 7.902948 7.329371 6.275523 7.992170 11.846280 41 42 43 44 45 41 H 0.000000 42 H 6.055903 0.000000 43 H 10.455583 7.578075 0.000000 44 H 5.572014 4.163240 9.349197 0.000000 45 H 11.632928 9.331856 2.300116 10.314442 0.000000 46 H 8.414595 7.799144 4.763047 7.313954 4.292612 47 H 13.168784 11.199532 4.723378 11.467316 2.457635 48 H 10.448719 9.981478 6.318034 8.882889 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7520181303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7098439281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3339 2935. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000168 -0.000001688 -0.000001120 2 9 0.000000082 -0.000001235 -0.000000447 3 9 -0.000000051 0.000000901 -0.000000282 4 8 -0.000000077 0.000000816 0.000000253 5 7 0.000000267 -0.000000585 0.000001379 6 7 -0.000000063 -0.000000144 -0.000000751 7 7 -0.000000090 0.000000320 0.000002123 8 7 -0.000000037 -0.000000344 0.000002347 9 7 -0.000000081 0.000001105 0.000000375 10 6 0.000000013 0.000000068 0.000000053 11 6 0.000000000 -0.000000167 -0.000000998 12 6 0.000000021 -0.000000659 0.000000675 13 6 -0.000000007 0.000000248 -0.000000075 14 6 -0.000000026 0.000000588 -0.000001603 15 6 0.000000068 -0.000000685 -0.000000891 16 6 -0.000000035 -0.000000340 -0.000000340 17 6 -0.000000017 0.000001195 0.000000098 18 6 -0.000000024 -0.000000749 -0.000000626 19 6 0.000000066 -0.000000186 -0.000000399 20 6 -0.000000162 0.000001381 -0.000000042 21 6 0.000000046 -0.000000955 0.000001830 22 6 0.000000098 -0.000001629 -0.000000847 23 6 -0.000000028 0.000000659 -0.000000140 24 6 0.000000050 -0.000000314 -0.000000469 25 6 -0.000000063 0.000000286 0.000002731 26 6 0.000000165 -0.000000775 -0.000000595 27 6 -0.000000048 0.000000536 -0.000000197 28 6 0.000000027 -0.000000339 -0.000000511 29 6 0.000000082 0.000000851 0.000000144 30 6 0.000000062 0.000000407 -0.000000003 31 6 -0.000000204 0.000000764 0.000000298 32 1 0.000000065 -0.000000738 -0.000001214 33 1 0.000000002 -0.000000748 0.000000786 34 1 0.000000082 -0.000001302 0.000000389 35 1 -0.000000052 0.000001101 -0.000001383 36 1 -0.000000060 0.000000869 -0.000001679 37 1 -0.000000012 0.000000349 -0.000002272 38 1 -0.000000059 0.000000913 0.000000869 39 1 -0.000000092 0.000001710 0.000000146 40 1 0.000000061 -0.000000722 -0.000000534 41 1 -0.000000128 0.000002082 0.000000056 42 1 0.000000018 -0.000001561 0.000001698 43 1 0.000000124 -0.000002170 -0.000000962 44 1 -0.000000041 0.000000771 0.000003159 45 1 0.000000070 -0.000001457 -0.000000887 46 1 -0.000000070 0.000000842 -0.000000023 47 1 -0.000000000 -0.000000784 -0.000000507 48 1 -0.000000108 0.000001514 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000000864 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 0.000000071 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= -7.37D-11 DEPred=-6.04D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.04390783D-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= 3.14411415D-03 Quartic linear search produced a step of -0.09352. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 -0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 -0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 -0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78862 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 0.00000 -0.00000 0.00000 0.00000 1.56029 A2 1.87675 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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 0.000010 0.000004 NO Predicted change in Energy=-9.215387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717563 2.594882 2 9 0 -3.548897 -0.960082 1.777138 3 9 0 -6.994205 -0.946787 -1.385164 4 8 0 -0.814725 0.224339 -1.276482 5 7 0 -2.100913 2.015151 0.698668 6 7 0 1.550645 -1.061462 0.252438 7 7 0 -1.835306 2.723443 -0.423091 8 7 0 -3.641133 3.568932 0.632044 9 7 0 8.615208 1.015981 -1.665478 10 6 0 -1.510280 -0.227862 -0.142793 11 6 0 -0.881164 -1.590426 0.278652 12 6 0 -1.349948 0.812078 0.993785 13 6 0 -2.997591 -0.431979 -0.467431 14 6 0 -0.814168 -2.562914 -0.903275 15 6 0 0.483999 -1.421556 0.894153 16 6 0 -3.942761 -0.784165 0.493854 17 6 0 -3.470341 -0.264271 -1.768848 18 6 0 2.651113 -0.991312 1.079931 19 6 0 -5.287147 -0.962683 0.219528 20 6 0 -4.810666 -0.433995 -2.097313 21 6 0 -3.184601 2.525701 1.303048 22 6 0 2.406360 -1.310011 2.386955 23 6 0 -5.698068 -0.780122 -1.091689 24 6 0 3.944757 -0.575509 0.504432 25 6 0 -2.785561 3.642727 -0.415849 26 6 0 5.143241 -0.716531 1.213980 27 6 0 3.977276 -0.024083 -0.781770 28 6 0 6.345941 -0.307037 0.661175 29 6 0 5.175260 0.386821 -1.344833 30 6 0 6.365641 0.248573 -0.623084 31 6 0 7.609869 0.672932 -1.200436 32 1 0 -1.538165 -2.008873 1.046706 33 1 0 -0.293322 1.071689 1.084172 34 1 0 -1.708907 0.423946 1.946057 35 1 0 -0.148188 -2.172046 -1.673103 36 1 0 -1.807144 -2.710101 -1.334738 37 1 0 -0.434968 -3.531400 -0.568721 38 1 0 -0.996044 1.174856 -1.371498 39 1 0 -2.754114 -0.000333 -2.537209 40 1 0 -5.985250 -1.232273 1.001532 41 1 0 -5.166297 -0.301455 -3.111723 42 1 0 -3.592614 2.113075 2.214380 43 1 0 3.089867 -1.315448 3.222845 44 1 0 -2.856047 4.391370 -1.191410 45 1 0 5.145778 -1.161700 2.202976 46 1 0 3.049074 0.078137 -1.331590 47 1 0 7.270716 -0.420671 1.215311 48 1 0 5.193839 0.815714 -2.340340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442561 0.000000 3 F 8.742518 4.676588 0.000000 4 O 4.605612 4.266515 6.290415 0.000000 5 N 5.066097 3.480196 6.087671 2.960153 0.000000 6 N 2.560480 5.323563 8.701112 3.096103 4.795680 7 N 5.960078 4.620147 6.403937 2.831145 1.352985 8 N 7.148108 4.672442 5.975277 4.776752 2.188824 9 N 9.352005 12.795385 15.734828 9.471095 11.019201 10 C 3.850968 2.894519 5.668666 1.404825 2.467389 11 C 2.836696 3.124035 6.368032 2.390863 3.829410 12 C 3.657718 2.930797 6.372647 2.405413 1.448594 13 C 5.008648 2.370848 4.132818 2.418723 2.855217 14 C 3.924691 4.151196 6.406008 2.812127 5.018028 15 C 1.746907 4.154139 7.832256 3.017832 4.304758 16 C 5.227057 1.353844 3.587265 3.733066 3.357159 17 C 6.243283 3.614463 3.609800 2.744715 3.627634 18 C 2.535912 6.239167 9.955443 4.363774 5.636128 19 C 6.532843 2.334024 2.342933 4.863088 4.387386 20 C 7.389352 4.108552 2.353286 4.132156 4.599846 21 C 5.930213 3.536688 5.813583 4.191248 1.341759 22 C 1.716892 5.996617 10.135652 5.113744 5.850002 23 C 7.487804 3.589079 1.339357 4.989001 4.894737 24 C 3.983821 7.610686 11.107174 5.144325 6.580226 25 C 7.092840 5.155359 6.302055 4.038597 2.088036 26 C 4.711250 8.713766 12.414755 6.525717 7.759214 27 C 4.967388 8.004211 11.026734 4.823870 6.579860 28 C 6.084898 9.978961 13.511339 7.437204 8.760326 29 C 6.286412 9.363320 12.242386 5.992578 7.731109 30 C 6.763061 10.272292 13.434848 7.210074 8.749307 31 C 8.194840 11.664079 14.694781 8.436871 9.985361 32 H 2.779301 2.382548 6.067157 3.302696 4.078061 33 H 3.339751 3.899624 7.421165 2.561748 2.075119 34 H 3.325792 2.308600 6.396118 3.350248 2.059510 35 H 4.385406 4.993781 6.960755 2.518777 5.193366 36 H 4.793117 3.972410 5.478815 3.098262 5.152577 37 H 3.834868 4.670255 7.097210 3.840665 5.928395 38 H 5.210792 4.581368 6.362349 0.972311 2.492472 39 H 6.448018 4.490701 4.494591 2.324036 3.867783 40 H 6.939652 2.571277 2.606877 5.834843 5.072036 41 H 8.342161 5.191410 2.595902 4.751921 5.411314 42 H 5.804339 3.104414 5.821537 4.844597 2.128884 43 H 2.454333 6.803642 11.093159 6.153106 6.663974 44 H 8.041756 6.158763 6.757057 4.640947 3.128744 45 H 4.446548 8.707431 12.660968 7.039554 8.054182 46 H 4.890841 7.367178 10.095583 3.866957 5.864839 47 H 6.788566 10.847610 14.509556 8.485247 9.696782 48 H 7.106885 9.825605 12.351809 6.130608 7.992973 6 7 8 9 10 6 N 0.000000 7 N 5.123134 0.000000 8 N 6.967008 2.255920 0.000000 9 N 7.609351 10.661716 12.728474 0.000000 10 C 3.196930 2.982350 4.422279 10.314613 0.000000 11 C 2.488812 4.473510 5.861850 10.037633 1.558840 12 C 3.531740 2.428255 3.602864 10.315891 1.548867 13 C 4.647678 3.362969 4.198843 11.763886 1.535951 14 C 3.030243 5.405447 6.924483 10.114473 2.552522 15 C 1.295839 4.929029 6.479999 8.866220 2.545057 16 C 5.505696 4.193503 4.365722 12.868793 2.575219 17 C 5.470961 3.662081 4.526245 12.153610 2.547002 18 C 1.378657 6.015516 7.783880 6.865633 4.403988 19 C 6.838585 5.090746 4.838911 14.168410 3.864707 20 C 6.810384 4.650290 4.984036 13.510848 3.841248 21 C 6.032750 2.199830 1.321740 12.260787 3.532127 22 C 2.313047 6.492830 7.965925 7.770601 4.786516 23 C 7.377647 5.257654 5.110431 14.436935 4.329314 24 C 2.455896 6.719562 8.645138 5.390219 5.504289 25 C 6.432627 1.322165 1.354816 11.766006 4.084404 26 C 3.735007 7.950694 9.791275 4.831918 6.808008 27 C 2.834480 6.439228 8.541006 4.834572 5.528390 28 C 4.871456 8.791600 10.712872 3.509026 7.897648 29 C 4.217420 7.446975 9.579283 3.511680 6.820498 30 C 5.066253 8.568577 10.617705 2.595390 7.904923 31 C 6.467855 9.696400 11.761371 1.159592 9.225354 32 H 3.327041 4.964212 5.975476 10.936027 2.141888 33 H 2.939784 2.716219 4.201009 9.323389 2.162236 34 H 3.962255 3.304016 3.918043 10.953585 2.197180 35 H 2.797703 5.326791 7.104449 9.325272 2.824358 36 H 4.063483 5.509564 6.830666 11.073324 2.769544 37 H 3.273768 6.411334 7.882641 10.187602 3.500153 38 H 3.758180 2.000489 4.091732 9.617060 1.934367 39 H 5.238233 3.568285 4.854958 11.447895 2.707789 40 H 7.574961 5.907560 5.355648 15.011361 4.726909 41 H 7.550663 5.241589 5.596589 13.919668 4.710246 42 H 6.354528 3.227528 2.150735 12.856432 3.920762 43 H 3.355149 7.339129 8.710670 7.736967 5.802734 44 H 7.158003 2.101002 2.148895 11.966941 4.924225 45 H 4.091408 8.409880 10.102302 5.634197 7.118834 46 H 2.460309 5.628515 7.797460 5.654456 4.721715 47 H 5.835832 9.771870 11.632952 3.488635 8.887492 48 H 4.849654 7.531543 9.719671 3.493038 7.131864 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525451 2.529339 0.000000 14 C 1.532049 3.908512 3.081911 0.000000 15 C 1.506993 2.891783 3.867123 2.493729 0.000000 16 C 3.173286 3.085547 1.393359 3.860571 4.490291 17 C 3.557356 3.645097 1.394742 3.617766 4.905883 18 C 3.671235 4.389548 5.883455 4.290829 2.217207 19 C 4.450870 4.387571 2.448597 4.881492 5.828534 20 C 4.735350 4.804597 2.437983 4.682950 6.160977 21 C 4.826770 2.529446 3.452165 6.031651 5.404319 22 C 3.915531 4.533656 6.174232 4.771496 2.436467 23 C 5.073164 5.078429 2.793471 5.202531 6.524796 24 C 4.936653 5.495341 7.011513 5.345913 3.583926 25 C 5.612036 3.472841 4.080545 6.529468 6.168719 26 C 6.158894 6.674327 8.317526 6.586548 4.723122 27 C 5.213671 5.677242 6.993851 5.423869 4.118814 28 C 7.350133 7.783942 9.412276 7.668353 5.971498 29 C 6.574609 6.944661 8.260494 6.690976 5.503746 30 C 7.530686 7.903298 9.389222 7.715739 6.299607 31 C 8.911124 9.225632 10.690011 9.029031 7.717007 32 H 1.093918 2.827718 2.628522 2.152571 2.111247 33 H 2.842758 1.091800 3.461439 4.175112 2.618513 34 H 2.742826 1.089183 2.866747 4.223811 3.053067 35 H 2.164460 4.178698 3.549729 1.090386 2.748400 36 H 2.171207 4.246974 2.712789 1.092624 3.446395 37 H 2.164373 4.705785 4.022897 1.092559 2.726892 38 H 3.222263 2.418971 2.721295 3.771371 3.750342 39 H 3.737033 3.885822 2.128282 3.605545 4.927424 40 H 5.167448 5.066108 3.424095 5.669125 6.472908 41 H 5.614130 5.714864 3.422368 5.378891 7.016232 42 H 4.981458 2.865659 3.744792 6.269323 5.554764 43 H 4.951057 5.404354 7.173269 5.815714 3.496371 44 H 6.468627 4.455866 4.879435 7.253576 7.021082 45 H 6.341203 6.895825 8.601047 6.865358 4.848992 46 H 4.563305 5.029656 6.129368 4.699281 3.712496 47 H 8.288473 8.711176 10.405281 8.628033 6.867637 48 H 7.039481 7.344219 8.494943 7.041053 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623109 6.790901 0.000000 19 C 1.383654 2.782481 7.984804 0.000000 20 C 2.755001 1.390384 8.129184 2.423695 0.000000 21 C 3.490676 4.159583 6.817237 4.214682 4.792321 22 C 6.646178 7.273230 1.367401 8.000526 8.541752 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890285 7.761981 1.475672 9.244411 9.134908 25 C 4.665195 4.190962 7.298568 5.279341 4.852631 26 C 9.114745 9.126642 2.510811 10.480578 10.494034 27 C 8.058035 7.516582 2.481969 9.365527 8.895314 28 C 10.301118 10.112677 3.780918 11.659917 11.493270 29 C 9.374982 8.680445 3.761655 10.664443 10.047820 30 C 10.420041 9.915762 4.270280 11.745834 11.293764 31 C 11.766776 11.134294 5.706053 13.077636 12.501975 32 H 2.754566 3.834617 4.311217 3.979146 4.803578 33 H 4.136553 4.474143 3.595232 5.461187 5.726721 34 H 2.925497 4.168550 4.665073 4.208022 5.167767 35 H 4.584834 3.832163 4.099929 5.608343 4.993944 36 H 3.407908 2.989442 5.353590 4.192807 3.844909 37 H 4.580500 4.618217 4.323655 5.546466 5.574697 38 H 4.000056 2.889830 4.899342 5.051139 4.203160 39 H 3.348824 1.083062 6.578923 3.865485 2.147319 40 H 2.151812 3.864815 8.640079 1.082384 3.408773 41 H 3.838000 2.163553 8.897065 3.398392 1.083083 42 H 3.387745 4.640348 7.064583 4.038708 5.153825 43 H 7.562242 8.310132 2.211255 8.906106 9.565535 44 H 5.550426 4.731362 8.028765 6.047056 5.284444 45 H 9.255548 9.529862 2.741097 10.621657 10.869812 46 H 7.277470 6.543028 2.667870 8.542942 7.913541 47 H 11.242539 11.148989 4.656682 12.608936 12.527308 48 H 9.698955 8.749914 4.629152 10.934655 10.085185 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 4.793824 8.835355 0.000000 24 C 7.815564 2.539696 9.776173 0.000000 25 C 2.088440 7.703335 5.338637 7.996100 0.000000 26 C 8.937167 3.036216 11.083958 1.399896 9.193768 27 C 7.882915 3.763271 9.709785 1.399801 7.701646 28 C 9.963314 4.416398 12.180086 2.421225 10.007244 29 C 9.026259 4.946947 10.938698 2.420743 8.650931 30 C 10.005120 5.212047 12.116554 2.794831 9.762568 31 C 11.234801 6.624043 13.387471 4.230629 10.839752 32 H 4.831027 4.224210 4.836047 5.693069 5.969559 33 H 3.243694 3.828580 6.113498 4.583741 3.882209 34 H 2.647359 4.487362 5.156655 5.919553 4.135013 35 H 6.336096 4.873694 5.751231 4.903345 6.507535 36 H 6.022369 5.793519 4.350078 6.404951 6.493080 37 H 6.910316 4.663017 5.961816 5.391748 7.550944 38 H 3.710493 5.645962 5.099927 5.567263 3.194686 39 H 4.616681 7.252113 3.371122 7.379518 4.215809 40 H 4.696479 8.505560 2.160668 9.964110 6.001050 41 H 5.604475 9.412639 2.142998 9.806273 5.337810 42 H 1.080399 6.909052 4.871716 8.183177 3.147900 43 H 7.603223 1.079780 9.804569 2.944167 8.505542 44 H 3.132249 8.544201 5.901810 8.590501 1.080246 45 H 9.154344 2.749592 11.339727 2.161278 9.635709 46 H 7.196568 4.020898 8.792421 2.144873 6.898395 47 H 10.862894 5.081893 13.177284 3.404603 10.968162 48 H 9.294976 5.885241 11.078784 3.404178 8.681387 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140261 8.074900 7.518570 8.387754 33 H 5.724578 4.787532 6.794088 6.022832 6.923441 34 H 6.984880 6.322535 8.189373 7.630405 8.475232 35 H 6.201047 4.735786 7.148484 5.915629 7.027938 36 H 7.666690 6.401561 8.731047 7.638390 8.720930 37 H 6.497531 5.640440 7.608540 6.886906 7.780709 38 H 6.924800 5.149674 7.760961 6.221472 7.457381 39 H 8.772262 6.956561 9.650634 8.027866 9.321790 40 H 11.142460 10.192733 12.370536 11.518848 12.544990 41 H 11.187965 9.439838 12.114719 10.513963 11.810226 42 H 9.237025 8.417102 10.346220 9.618918 10.521142 43 H 2.934379 4.300240 4.263926 5.301911 5.288481 44 H 9.791075 8.146062 10.496841 8.975625 10.125477 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148517 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794297 0.000000 33 H 8.236435 3.322785 0.000000 34 H 9.838800 2.599345 1.779409 0.000000 35 H 8.276760 3.058763 4.259748 4.719464 0.000000 36 H 10.007152 2.497068 4.737586 4.538229 1.776550 37 H 9.099169 2.478858 4.892908 4.857138 1.774753 38 H 8.622235 4.034568 2.556321 3.475372 3.465773 39 H 10.471504 4.284532 4.507675 4.623002 3.500553 40 H 13.903442 4.514610 6.141100 4.682126 6.489078 41 H 12.955032 5.776777 6.575481 6.169352 5.545282 42 H 11.799602 4.751282 3.639668 2.544309 6.733414 43 H 6.629440 5.160920 4.660291 5.261550 5.932038 44 H 11.106856 6.907176 4.771385 5.186529 7.116387 45 H 4.584848 6.835917 5.985278 7.040382 6.638589 46 H 4.601286 5.572672 4.242012 5.788000 3.924595 47 H 2.673355 8.952497 7.710967 9.048811 8.151710 48 H 2.675251 8.047997 6.473155 8.134776 6.157042 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968895 4.807089 0.000000 39 H 3.112159 4.660667 2.414697 0.000000 40 H 5.009860 6.209453 6.026418 4.947787 0.000000 41 H 4.499240 6.267765 4.753828 2.497872 4.296041 42 H 6.248774 7.041057 4.525589 5.267559 4.288014 43 H 6.833545 5.631241 6.633572 8.310227 9.343388 44 H 7.179947 8.307807 3.719947 4.594412 6.798990 45 H 7.953370 6.666521 7.480531 9.285819 11.195902 46 H 5.599745 5.074375 4.191345 5.927620 9.422295 47 H 9.703184 8.499233 8.807759 10.712391 13.282508 48 H 7.902935 7.329359 6.275531 7.992162 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055891 0.000000 43 H 10.455581 7.578082 0.000000 44 H 5.572026 4.163240 9.349188 0.000000 45 H 11.632924 9.331869 2.300117 10.314438 0.000000 46 H 8.414588 7.799161 4.763048 7.313965 4.292613 47 H 13.168778 11.199551 4.723379 11.467317 2.457635 48 H 10.448709 9.981502 6.318035 8.882906 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832954 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7518309530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7096567442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2444 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2382 719. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000045 -0.000001713 -0.000001126 2 9 0.000000106 -0.000001143 -0.000000416 3 9 -0.000000068 0.000000890 -0.000000265 4 8 -0.000000027 0.000000942 0.000000243 5 7 -0.000000096 -0.000000462 0.000001520 6 7 0.000000112 -0.000000174 -0.000000687 7 7 0.000000042 0.000000164 0.000001657 8 7 0.000000189 -0.000000556 0.000002719 9 7 -0.000000143 0.000001118 0.000000493 10 6 -0.000000055 0.000000061 -0.000000061 11 6 0.000000047 -0.000000114 -0.000001052 12 6 0.000000015 -0.000000768 0.000000605 13 6 -0.000000032 0.000000245 -0.000000087 14 6 -0.000000053 0.000000589 -0.000001627 15 6 0.000000092 -0.000000639 -0.000000798 16 6 0.000000021 -0.000000486 -0.000000246 17 6 -0.000000092 0.000001232 0.000000031 18 6 0.000000012 -0.000000608 -0.000000740 19 6 -0.000000047 -0.000000114 -0.000000403 20 6 -0.000000143 0.000001325 -0.000000024 21 6 0.000000092 -0.000000712 0.000002029 22 6 0.000000143 -0.000001743 -0.000000986 23 6 0.000000025 0.000000749 -0.000000267 24 6 0.000000051 -0.000000384 -0.000000491 25 6 -0.000000197 0.000000201 0.000002623 26 6 -0.000000050 -0.000000782 -0.000000659 27 6 -0.000000056 0.000000437 -0.000000068 28 6 -0.000000050 -0.000000517 -0.000000317 29 6 -0.000000170 0.000000913 0.000000106 30 6 -0.000000093 0.000000407 0.000000045 31 6 0.000000248 0.000000896 0.000000003 32 1 0.000000045 -0.000000719 -0.000001136 33 1 0.000000092 -0.000000763 0.000000737 34 1 0.000000056 -0.000001286 0.000000473 35 1 -0.000000073 0.000001102 -0.000001376 36 1 -0.000000044 0.000000860 -0.000001663 37 1 -0.000000002 0.000000369 -0.000002281 38 1 0.000000028 0.000000872 0.000001039 39 1 -0.000000146 0.000001595 0.000000151 40 1 0.000000055 -0.000000674 -0.000000501 41 1 -0.000000105 0.000002022 0.000000086 42 1 0.000000141 -0.000001431 0.000001597 43 1 0.000000138 -0.000002169 -0.000000930 44 1 -0.000000106 0.000000733 0.000003072 45 1 0.000000097 -0.000001483 -0.000000914 46 1 -0.000000060 0.000000912 -0.000000004 47 1 0.000000103 -0.000000810 -0.000000489 48 1 -0.000000090 0.000001618 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000124 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= 8.87D-11 DEPred=-9.22D-12 R=-9.62D+00 Trust test=-9.62D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.19983988D-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= 3.14411415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78862 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01219 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.884426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751543 -1.717605 2.594858 2 9 0 -3.548870 -0.960026 1.777156 3 9 0 -6.994227 -0.946762 -1.385094 4 8 0 -0.814732 0.224315 -1.276523 5 7 0 -2.100888 2.015149 0.698633 6 7 0 1.550644 -1.061472 0.252426 7 7 0 -1.835338 2.723408 -0.423160 8 7 0 -3.641103 3.568935 0.632051 9 7 0 8.615210 1.016046 -1.665407 10 6 0 -1.510276 -0.227871 -0.142820 11 6 0 -0.881166 -1.590436 0.278627 12 6 0 -1.349914 0.812079 0.993743 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814173 -2.562926 -0.903299 15 6 0 0.483996 -1.421575 0.894133 16 6 0 -3.942753 -0.784133 0.493875 17 6 0 -3.470361 -0.264296 -1.768847 18 6 0 2.651108 -0.991332 1.079923 19 6 0 -5.287145 -0.962641 0.219572 20 6 0 -4.810693 -0.434012 -2.097288 21 6 0 -3.184537 2.525724 1.303061 22 6 0 2.406350 -1.310048 2.386943 23 6 0 -5.698084 -0.780105 -1.091643 24 6 0 3.944754 -0.575516 0.504437 25 6 0 -2.785589 3.642697 -0.415891 26 6 0 5.143235 -0.716564 1.213982 27 6 0 3.977274 -0.024048 -0.781747 28 6 0 6.345937 -0.307052 0.661194 29 6 0 5.175260 0.386875 -1.344793 30 6 0 6.365640 0.248602 -0.623047 31 6 0 7.609869 0.672981 -1.200380 32 1 0 -1.538172 -2.008879 1.046681 33 1 0 -0.293285 1.071689 1.084098 34 1 0 -1.708847 0.423960 1.946030 35 1 0 -0.148189 -2.172064 -1.673125 36 1 0 -1.807150 -2.710108 -1.334765 37 1 0 -0.434981 -3.531415 -0.568742 38 1 0 -0.996065 1.174829 -1.371552 39 1 0 -2.754143 -0.000384 -2.537225 40 1 0 -5.985239 -1.232204 1.001592 41 1 0 -5.166337 -0.301493 -3.111697 42 1 0 -3.592503 2.113126 2.214428 43 1 0 3.089854 -1.315491 3.222835 44 1 0 -2.856116 4.391317 -1.191471 45 1 0 5.145769 -1.161767 2.202964 46 1 0 3.049074 0.078192 -1.331564 47 1 0 7.270711 -0.420706 1.215327 48 1 0 5.193841 0.815802 -2.340285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442535 0.000000 3 F 8.742492 4.676589 0.000000 4 O 4.605633 4.266512 6.290419 0.000000 5 N 5.066110 3.480162 6.087660 2.960156 0.000000 6 N 2.560480 5.323545 8.701118 3.096116 4.795662 7 N 5.960116 4.620094 6.403874 2.831136 1.352985 8 N 7.148108 4.672394 5.975269 4.776768 2.188824 9 N 9.352003 12.795349 15.734857 9.471108 11.019149 10 C 3.850976 2.894517 5.668665 1.404826 2.467388 11 C 2.836695 3.124044 6.368029 2.390863 3.829408 12 C 3.657730 2.930785 6.372649 2.405409 1.448595 13 C 5.008641 2.370848 4.132818 2.418725 2.855210 14 C 3.924683 4.151228 6.406027 2.812119 5.018027 15 C 1.746906 4.154126 7.832250 3.017846 4.304755 16 C 5.227037 1.353843 3.587264 3.733067 3.357138 17 C 6.243276 3.614462 3.609800 2.744720 3.627641 18 C 2.535911 6.239138 9.955440 4.363793 5.636113 19 C 6.532817 2.334024 2.342933 4.863090 4.387364 20 C 7.389338 4.108553 2.353286 4.132161 4.599849 21 C 5.930203 3.536659 5.813611 4.191265 1.341758 22 C 1.716892 5.996583 10.135635 5.113768 5.850001 23 C 7.487782 3.589080 1.339357 4.989004 4.894727 24 C 3.983820 7.610655 11.107180 5.144342 6.580200 25 C 7.092866 5.155299 6.301993 4.038601 2.088036 26 C 4.711248 8.713733 12.414757 6.525737 7.759198 27 C 4.967387 8.004180 11.026753 4.823880 6.579810 28 C 6.084896 9.978926 13.511347 7.437222 8.760300 29 C 6.286410 9.363288 12.242411 5.992587 7.731054 30 C 6.763059 10.272257 13.434867 7.210088 8.749264 31 C 8.194838 11.664043 14.694806 8.436884 9.985312 32 H 2.779296 2.382560 6.067138 3.302695 4.078061 33 H 3.339794 3.899620 7.421164 2.561734 2.075121 34 H 3.325778 2.308597 6.396132 3.350246 2.059509 35 H 4.385400 4.993807 6.960788 2.518771 5.193363 36 H 4.793110 3.972458 5.478841 3.098245 5.152576 37 H 3.834854 4.670287 7.097222 3.840660 5.928393 38 H 5.210827 4.581352 6.362333 0.972311 2.492476 39 H 6.448019 4.490700 4.494591 2.324043 3.867802 40 H 6.939621 2.571279 2.606876 5.834844 5.072009 41 H 8.342148 5.191410 2.595903 4.751926 5.411323 42 H 5.804305 3.104413 5.821615 4.844621 2.128884 43 H 2.454333 6.803603 11.093136 6.153131 6.663974 44 H 8.041792 6.158695 6.756962 4.640946 3.128744 45 H 4.446545 8.707398 12.660960 7.039576 8.054181 46 H 4.890841 7.367150 10.095607 3.866960 5.864777 47 H 6.788564 10.847574 14.509562 8.485267 9.696763 48 H 7.106884 9.825573 12.351843 6.130611 7.992904 6 7 8 9 10 6 N 0.000000 7 N 5.123144 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609354 10.661718 12.728423 0.000000 10 C 3.196927 2.982332 4.422283 10.314605 0.000000 11 C 2.488813 4.473500 5.861849 10.037638 1.558840 12 C 3.531711 2.428256 3.602863 10.315832 1.548867 13 C 4.647679 3.362925 4.198843 11.763891 1.535951 14 C 3.030252 5.405427 6.924490 10.114501 2.552522 15 C 1.295840 4.929042 6.479994 8.866222 2.545058 16 C 5.505690 4.193447 4.365695 12.868783 2.575219 17 C 5.470971 3.662041 4.526270 12.153642 2.547002 18 C 1.378656 6.015543 7.783865 6.865633 4.403986 19 C 6.838582 5.090681 4.838882 14.168409 3.864706 20 C 6.810394 4.650241 4.984057 13.510887 3.841249 21 C 6.032723 2.199831 1.321740 12.260708 3.532139 22 C 2.313047 6.492871 7.965916 7.770597 4.786520 23 C 7.377651 5.257592 5.110425 14.436957 4.329314 24 C 2.455896 6.719583 8.645113 5.390218 5.504284 25 C 6.432633 1.322165 1.354816 11.766002 4.084395 26 C 3.735005 7.950731 9.791258 4.831918 6.808006 27 C 2.834484 6.439221 8.540961 4.834573 5.528380 28 C 4.871455 8.791631 10.712847 3.509025 7.897644 29 C 4.217423 7.446965 9.579231 3.511681 6.820487 30 C 5.066254 8.568586 10.617664 2.595390 7.904916 31 C 6.467858 9.696405 11.761323 1.159592 9.225346 32 H 3.327041 4.964200 5.975471 10.936030 2.141887 33 H 2.939750 2.716234 4.201008 9.323312 2.162233 34 H 3.962207 3.304017 3.918038 10.953502 2.197182 35 H 2.797712 5.326775 7.104461 9.325302 2.824359 36 H 4.063490 5.509529 6.830676 11.073352 2.769542 37 H 3.273781 6.411318 7.882645 10.187641 3.500153 38 H 3.758201 2.000481 4.091747 9.617077 1.934364 39 H 5.238249 3.568265 4.855003 11.447942 2.707791 40 H 7.574954 5.907493 5.355603 15.011350 4.726908 41 H 7.550677 5.241546 5.596624 13.919723 4.710247 42 H 6.354485 3.227529 2.150734 12.856320 3.920785 43 H 3.355149 7.339176 8.710658 7.736959 5.802737 44 H 7.158022 2.101002 2.148894 11.966971 4.924211 45 H 4.091404 8.409933 10.102298 5.634197 7.118835 46 H 2.460316 5.628485 7.797406 5.654458 4.721701 47 H 5.835831 9.771910 11.632933 3.488633 8.887490 48 H 4.849659 7.531513 9.719607 3.493040 7.131850 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081921 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173290 3.085543 1.393360 3.860597 4.490283 17 C 3.557348 3.645104 1.394742 3.617763 4.905884 18 C 3.671235 4.389522 5.883453 4.290834 2.217206 19 C 4.450872 4.387569 2.448596 4.881519 5.828526 20 C 4.735343 4.804603 2.437984 4.682954 6.160975 21 C 4.826775 2.529446 3.452188 6.031667 5.404306 22 C 3.915531 4.533647 6.174227 4.771495 2.436466 23 C 5.073162 5.078431 2.793470 5.202548 6.524791 24 C 4.936654 5.495302 7.011513 5.345924 3.583926 25 C 5.612028 3.472841 4.080513 6.529457 6.168728 26 C 6.158893 6.674297 8.317526 6.586551 4.723119 27 C 5.213675 5.677183 6.993853 5.423896 4.118817 28 C 7.350133 7.783904 9.412277 7.668363 5.971497 29 C 6.574614 6.944599 8.260497 6.691006 5.503748 30 C 7.530689 7.903246 9.389225 7.715760 6.299608 31 C 8.911128 9.225576 10.690015 9.029056 7.717009 32 H 1.093918 2.827729 2.628510 2.152571 2.111245 33 H 2.842763 1.091800 3.461438 4.175105 2.618515 34 H 2.742823 1.089183 2.866758 4.223814 3.053039 35 H 2.164459 4.178689 3.549746 1.090386 2.748401 36 H 2.171207 4.246977 2.712801 1.092624 3.446396 37 H 2.164373 4.705784 4.022903 1.092559 2.726893 38 H 3.222264 2.418971 2.721283 3.771361 3.750364 39 H 3.737022 3.885833 2.128282 3.605526 4.927428 40 H 5.167453 5.066103 3.424095 5.669158 6.472898 41 H 5.614121 5.714872 3.422368 5.378888 7.016232 42 H 4.981470 2.865658 3.744844 6.269354 5.554740 43 H 4.951057 5.404346 7.173262 5.815713 3.496371 44 H 6.468615 4.455867 4.879388 7.253556 7.021097 45 H 6.341197 6.895809 8.601045 6.865350 4.848987 46 H 4.563313 5.029587 6.129370 4.699319 3.712500 47 H 8.288473 8.711144 10.405281 8.628038 6.867635 48 H 7.039488 7.344147 8.494947 7.041092 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623095 6.790910 0.000000 19 C 1.383653 2.782481 7.984791 0.000000 20 C 2.755001 1.390384 8.129192 2.423695 0.000000 21 C 3.490677 4.159630 6.817201 4.214688 4.792368 22 C 6.646157 7.273233 1.367401 8.000504 8.541750 23 C 2.365390 2.384829 8.629561 1.386173 1.385122 24 C 7.890272 7.761997 1.475671 9.244402 9.134925 25 C 4.665139 4.190942 7.298586 5.279274 4.852597 26 C 9.114730 9.126656 2.510810 10.480565 10.494048 27 C 8.058025 7.516606 2.481969 9.365525 8.895341 28 C 10.301104 10.112696 3.780917 11.659906 11.493291 29 C 9.374973 8.680473 3.761655 10.664443 10.047854 30 C 10.420029 9.915787 4.270280 11.745829 11.293794 31 C 11.766765 11.134323 5.706052 13.077633 12.502010 32 H 2.754561 3.834595 4.311215 3.979136 4.803555 33 H 4.136551 4.474144 3.595209 5.461185 5.726721 34 H 2.925505 4.168565 4.665019 4.208032 5.167784 35 H 4.584862 3.832176 4.099935 5.608376 4.993965 36 H 3.407947 2.989431 5.353594 4.192848 3.844909 37 H 4.580521 4.618208 4.323663 5.546488 5.574694 38 H 4.000040 2.889821 4.899374 5.051121 4.203148 39 H 3.348824 1.083062 6.578942 3.865485 2.147319 40 H 2.151812 3.864814 8.640061 1.082384 3.408772 41 H 3.838000 2.163554 8.897079 3.398392 1.083083 42 H 3.387785 4.640423 7.064520 4.038762 5.153911 43 H 7.562217 8.310134 2.211255 8.906077 9.565531 44 H 5.550356 4.731320 8.028802 6.046967 5.284380 45 H 9.255530 9.529871 2.741095 10.621638 10.869818 46 H 7.277463 6.543053 2.667871 8.542944 7.913572 47 H 11.242524 11.149008 4.656681 12.608924 12.527327 48 H 9.698948 8.749946 4.629152 10.934660 10.085226 21 22 23 24 25 21 C 0.000000 22 C 6.866292 0.000000 23 C 4.793853 8.835341 0.000000 24 C 7.815515 2.539695 9.776177 0.000000 25 C 2.088440 7.703362 5.338580 7.996114 0.000000 26 C 8.937122 3.036214 11.083959 1.399895 9.193796 27 C 7.882848 3.763269 9.709800 1.399801 7.701635 28 C 9.963260 4.416396 12.180092 2.421224 10.007267 29 C 9.026185 4.946944 10.938717 2.420742 8.650916 30 C 10.005051 5.212043 12.116569 2.794831 9.762571 31 C 11.234726 6.624039 13.387490 4.230629 10.839750 32 H 4.831032 4.224207 4.836029 5.693068 5.969545 33 H 3.243686 3.828591 6.113497 4.583695 3.882219 34 H 2.647354 4.487320 5.156669 5.919489 4.135011 35 H 6.336111 4.873694 5.751261 4.903358 6.507531 36 H 6.022396 5.793518 4.350102 6.404962 6.493058 37 H 6.910328 4.663015 5.961826 5.391765 7.550933 38 H 3.710510 5.646001 5.099912 5.567291 3.194692 39 H 4.616737 7.252127 3.371122 7.379546 4.215814 40 H 4.696471 8.505530 2.160668 9.964094 6.000973 41 H 5.604531 9.412641 2.142998 9.806298 5.337786 42 H 1.080399 6.908989 4.871792 8.183098 3.147900 43 H 7.603187 1.079780 9.804551 2.944165 8.505574 44 H 3.132249 8.544247 5.901724 8.590539 1.080246 45 H 9.154311 2.749591 11.339720 2.161278 9.635752 46 H 7.196497 4.020895 8.792440 2.144873 6.898365 47 H 10.862843 5.081891 13.177287 3.404603 10.968194 48 H 9.294892 5.885238 11.078811 3.404178 8.681355 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807295 6.140264 8.074898 7.518574 8.387756 33 H 5.724550 4.787451 6.794044 6.022746 6.923373 34 H 6.984821 6.322457 8.189306 7.630323 8.475155 35 H 6.201051 4.735818 7.148495 5.915664 7.027962 36 H 7.666693 6.401586 8.731056 7.638419 8.720951 37 H 6.497537 5.640478 7.608555 6.886948 7.780740 38 H 6.924837 5.149687 7.760993 6.221482 7.457403 39 H 8.772289 6.956597 9.650667 8.027907 9.321830 40 H 11.142439 10.192724 12.370517 11.518841 12.544977 41 H 11.187987 9.439877 12.114750 10.514011 11.810270 42 H 9.236945 8.417012 10.346129 9.618818 10.521042 43 H 2.934378 4.300234 4.263922 5.301905 5.288475 44 H 9.791132 8.146075 10.496895 8.975637 10.125511 45 H 1.084572 3.401217 2.132603 3.871141 3.385787 46 H 3.390717 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236362 3.322807 0.000000 34 H 9.838719 2.599358 1.779410 0.000000 35 H 8.276788 3.058762 4.259726 4.719458 0.000000 36 H 10.007177 2.497069 4.737581 4.538244 1.776550 37 H 9.099205 2.478857 4.892905 4.857139 1.774753 38 H 8.622253 4.034567 2.556317 3.475373 3.465766 39 H 10.471548 4.284509 4.507676 4.623018 3.500551 40 H 13.903431 4.514606 6.141098 4.682133 6.489115 41 H 12.955083 5.776751 6.575481 6.169369 5.545299 42 H 11.799494 4.751298 3.639653 2.544303 6.733441 43 H 6.629434 5.160917 4.660307 5.261507 5.932038 44 H 11.106887 6.907156 4.771399 5.186527 7.116377 45 H 4.584849 6.835910 5.985273 7.040335 6.638581 46 H 4.601287 5.572678 4.241913 5.787918 3.924640 47 H 2.673354 8.952494 7.710933 9.048749 8.151716 48 H 2.675252 8.048003 6.473054 8.134688 6.157087 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968872 4.807083 0.000000 39 H 3.112123 4.660645 2.414696 0.000000 40 H 5.009910 6.209483 6.026399 4.947787 0.000000 41 H 4.499228 6.267754 4.753819 2.497872 4.296041 42 H 6.248827 7.041080 4.525610 5.267635 4.288053 43 H 6.833544 5.631238 6.633613 8.310241 9.343350 44 H 7.179909 8.307789 3.719948 4.594398 6.798892 45 H 7.953362 6.666511 7.480573 9.285839 11.195875 46 H 5.599779 5.074426 4.191343 5.927657 9.422291 47 H 9.703189 8.499241 8.807795 10.712423 13.282486 48 H 7.902973 7.329413 6.275530 7.992208 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055984 0.000000 43 H 10.455581 7.578007 0.000000 44 H 5.571970 4.163239 9.349241 0.000000 45 H 11.632937 9.331798 2.300121 10.314509 0.000000 46 H 8.414630 7.799074 4.763043 7.313955 4.292612 47 H 13.168808 11.199461 4.723377 11.467383 2.457635 48 H 10.448766 9.981397 6.318028 8.882899 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832970 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7532591792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7110849393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000002 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 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 0.000000158 -0.000001566 -0.000000796 2 9 0.000000135 -0.000001265 -0.000000297 3 9 -0.000000076 0.000000889 -0.000000331 4 8 -0.000000487 0.000000535 0.000000031 5 7 0.000000109 -0.000000290 0.000001951 6 7 -0.000000264 -0.000000309 -0.000000775 7 7 -0.000000166 0.000000377 0.000002177 8 7 0.000000115 -0.000000159 0.000002763 9 7 0.000000006 0.000001138 0.000000344 10 6 0.000000293 0.000000192 -0.000000111 11 6 0.000000149 -0.000000582 -0.000000648 12 6 -0.000000004 -0.000000676 0.000000707 13 6 0.000000036 0.000000149 0.000000096 14 6 -0.000000060 0.000000705 -0.000001531 15 6 -0.000000012 -0.000000505 -0.000001455 16 6 0.000000160 -0.000000153 -0.000000650 17 6 -0.000000223 0.000001141 -0.000000132 18 6 0.000000237 -0.000000375 -0.000000453 19 6 -0.000000211 -0.000000225 -0.000000422 20 6 0.000000194 0.000001421 -0.000000076 21 6 -0.000000255 -0.000001149 0.000001442 22 6 0.000000067 -0.000001857 -0.000001021 23 6 -0.000000076 0.000000606 0.000000049 24 6 -0.000000090 -0.000000297 -0.000000440 25 6 -0.000000069 0.000000230 0.000002357 26 6 -0.000000023 -0.000000880 -0.000000538 27 6 0.000000027 0.000000491 -0.000000084 28 6 0.000000224 -0.000000397 -0.000000402 29 6 -0.000000121 0.000000948 -0.000000049 30 6 -0.000000078 0.000000397 0.000000086 31 6 -0.000000073 0.000000767 0.000000201 32 1 0.000000034 -0.000000679 -0.000001223 33 1 0.000000085 -0.000000791 0.000000863 34 1 0.000000095 -0.000001304 0.000000387 35 1 -0.000000073 0.000001069 -0.000001405 36 1 -0.000000049 0.000000873 -0.000001685 37 1 -0.000000015 0.000000340 -0.000002276 38 1 0.000000002 0.000000955 0.000000784 39 1 0.000000053 0.000001759 0.000000223 40 1 0.000000077 -0.000000708 -0.000000482 41 1 -0.000000139 0.000002038 0.000000066 42 1 0.000000171 -0.000001574 0.000001581 43 1 0.000000142 -0.000002250 -0.000000932 44 1 -0.000000014 0.000000815 0.000003179 45 1 0.000000118 -0.000001429 -0.000000952 46 1 -0.000000039 0.000000873 -0.000000016 47 1 0.000000014 -0.000000802 -0.000000508 48 1 -0.000000084 0.000001513 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000120 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= -6.32D-11 DEPred=-6.88D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.33092103D-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= 3.14411416D-03 Quartic linear search produced a step of -0.20970. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 -0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 -0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R47 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 -0.00000 0.00000 0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 0.00000 2.24954 A60 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 -0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 -0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12238 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82997 0.00000 0.00000 -0.00001 -0.00000 -2.82997 D6 -0.74462 -0.00000 0.00001 -0.00000 0.00000 -0.74462 D7 1.37089 0.00000 0.00000 -0.00000 0.00000 1.37090 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 0.00000 0.00000 0.00000 0.00000 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-3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.281433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717594 2.594863 2 9 0 -3.548879 -0.960025 1.777153 3 9 0 -6.994221 -0.946774 -1.385113 4 8 0 -0.814734 0.224320 -1.276519 5 7 0 -2.100896 2.015151 0.698642 6 7 0 1.550644 -1.061464 0.252429 7 7 0 -1.835340 2.723420 -0.423143 8 7 0 -3.641113 3.568937 0.632063 9 7 0 8.615214 1.016019 -1.665425 10 6 0 -1.510277 -0.227867 -0.142817 11 6 0 -0.881165 -1.590432 0.278631 12 6 0 -1.349921 0.812082 0.993749 13 6 0 -2.997593 -0.431979 -0.467434 14 6 0 -0.814170 -2.562922 -0.903294 15 6 0 0.483996 -1.421567 0.894137 16 6 0 -3.942756 -0.784134 0.493870 17 6 0 -3.470355 -0.264298 -1.768850 18 6 0 2.651109 -0.991323 1.079926 19 6 0 -5.287146 -0.962646 0.219562 20 6 0 -4.810685 -0.434018 -2.097297 21 6 0 -3.184552 2.525718 1.303065 22 6 0 2.406352 -1.310039 2.386946 23 6 0 -5.698079 -0.780113 -1.091656 24 6 0 3.944755 -0.575511 0.504437 25 6 0 -2.785592 3.642708 -0.415873 26 6 0 5.143237 -0.716558 1.213982 27 6 0 3.977276 -0.024051 -0.781750 28 6 0 6.345939 -0.307053 0.661189 29 6 0 5.175262 0.386864 -1.344801 30 6 0 6.365642 0.248592 -0.623055 31 6 0 7.609872 0.672962 -1.200394 32 1 0 -1.538170 -2.008875 1.046685 33 1 0 -0.293293 1.071694 1.084109 34 1 0 -1.708856 0.423957 1.946033 35 1 0 -0.148185 -2.172059 -1.673120 36 1 0 -1.807146 -2.710105 -1.334760 37 1 0 -0.434977 -3.531410 -0.568736 38 1 0 -0.996068 1.174833 -1.371550 39 1 0 -2.754133 -0.000384 -2.537225 40 1 0 -5.985243 -1.232211 1.001579 41 1 0 -5.166324 -0.301501 -3.111708 42 1 0 -3.592524 2.113111 2.214425 43 1 0 3.089857 -1.315484 3.222838 44 1 0 -2.856113 4.391336 -1.191445 45 1 0 5.145771 -1.161754 2.202966 46 1 0 3.049075 0.078187 -1.331568 47 1 0 7.270713 -0.420706 1.215323 48 1 0 5.193843 0.815783 -2.340296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742496 4.676589 0.000000 4 O 4.605633 4.266513 6.290414 0.000000 5 N 5.066108 3.480159 6.087664 2.960161 0.000000 6 N 2.560480 5.323552 8.701115 3.096116 4.795666 7 N 5.960112 4.620096 6.403886 2.831146 1.352985 8 N 7.148106 4.672391 5.975280 4.776773 2.188824 9 N 9.352004 12.795360 15.734852 9.471111 11.019170 10 C 3.850975 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124048 6.368028 2.390864 3.829410 12 C 3.657729 2.930785 6.372651 2.405412 1.448595 13 C 5.008642 2.370848 4.132818 2.418723 2.855213 14 C 3.924683 4.151229 6.406021 2.812119 5.018029 15 C 1.746906 4.154133 7.832250 3.017846 4.304755 16 C 5.227042 1.353844 3.587264 3.733065 3.357138 17 C 6.243276 3.614462 3.609800 2.744715 3.627647 18 C 2.535912 6.239147 9.955440 4.363793 5.636117 19 C 6.532823 2.334024 2.342933 4.863087 4.387366 20 C 7.389339 4.108552 2.353286 4.132156 4.599855 21 C 5.930202 3.536651 5.813611 4.191268 1.341758 22 C 1.716892 5.996593 10.135638 5.113768 5.850004 23 C 7.487785 3.589080 1.339357 4.989000 4.894731 24 C 3.983820 7.610663 11.107179 5.144343 6.580208 25 C 7.092862 5.155300 6.302010 4.038610 2.088036 26 C 4.711249 8.713742 12.414756 6.525738 7.759206 27 C 4.967388 8.004188 11.026749 4.823882 6.579824 28 C 6.084897 9.978936 13.511345 7.437224 8.760312 29 C 6.286411 9.363297 12.242407 5.992590 7.731071 30 C 6.763059 10.272267 13.434864 7.210090 8.749279 31 C 8.194839 11.664054 14.694802 8.436887 9.985331 32 H 2.779297 2.382565 6.067140 3.302695 4.078060 33 H 3.339788 3.899620 7.421166 2.561740 2.075121 34 H 3.325777 2.308595 6.396133 3.350247 2.059509 35 H 4.385400 4.993809 6.960781 2.518772 5.193367 36 H 4.793111 3.972457 5.478834 3.098245 5.152578 37 H 3.834856 4.670289 7.097217 3.840661 5.928395 38 H 5.210827 4.581353 6.362330 0.972311 2.492484 39 H 6.448016 4.490700 4.494592 2.324036 3.867808 40 H 6.939629 2.571278 2.606877 5.834842 5.072009 41 H 8.342148 5.191410 2.595903 4.751920 5.411330 42 H 5.804305 3.104397 5.821607 4.844620 2.128884 43 H 2.454333 6.803614 11.093141 6.153132 6.663978 44 H 8.041787 6.158699 6.756986 4.640958 3.128744 45 H 4.446546 8.707408 12.660961 7.039577 8.054186 46 H 4.890842 7.367158 10.095603 3.866963 5.864792 47 H 6.788565 10.847584 14.509561 8.485269 9.696774 48 H 7.106884 9.825582 12.351837 6.130615 7.992925 6 7 8 9 10 6 N 0.000000 7 N 5.123147 0.000000 8 N 6.966998 2.255919 0.000000 9 N 7.609353 10.661734 12.728448 0.000000 10 C 3.196927 2.982339 4.422287 10.314609 0.000000 11 C 2.488813 4.473506 5.861852 10.037637 1.558840 12 C 3.531714 2.428257 3.602864 10.315848 1.548868 13 C 4.647678 3.362935 4.198849 11.763892 1.535951 14 C 3.030250 5.405437 6.924494 10.114492 2.552522 15 C 1.295840 4.929043 6.479995 8.866221 2.545058 16 C 5.505692 4.193453 4.365697 12.868788 2.575219 17 C 5.470966 3.662056 4.526282 12.153637 2.547001 18 C 1.378657 6.015544 7.783868 6.865633 4.403987 19 C 6.838583 5.090689 4.838887 14.168412 3.864707 20 C 6.810390 4.650257 4.984070 13.510880 3.841248 21 C 6.032727 2.199830 1.321740 12.260734 3.532139 22 C 2.313047 6.492869 7.965918 7.770599 4.786521 23 C 7.377649 5.257604 5.110436 14.436955 4.329314 24 C 2.455896 6.719587 8.645121 5.390219 5.504286 25 C 6.432636 1.322165 1.354816 11.766021 4.084402 26 C 3.735006 7.950734 9.791266 4.831918 6.808008 27 C 2.834483 6.439231 8.540976 4.834573 5.528382 28 C 4.871455 8.791636 10.712859 3.509026 7.897647 29 C 4.217423 7.446979 9.579250 3.511681 6.820491 30 C 5.066254 8.568597 10.617681 2.595391 7.904919 31 C 6.467857 9.696419 11.761345 1.159592 9.225350 32 H 3.327041 4.964204 5.975471 10.936029 2.141887 33 H 2.939754 2.716233 4.201008 9.323332 2.162235 34 H 3.962211 3.304016 3.918039 10.953520 2.197181 35 H 2.797711 5.326786 7.104467 9.325292 2.824359 36 H 4.063488 5.509540 6.830680 11.073343 2.769542 37 H 3.273780 6.411327 7.882648 10.187629 3.500153 38 H 3.758201 2.000494 4.091755 9.617085 1.934365 39 H 5.238241 3.568281 4.855015 11.447933 2.707788 40 H 7.574957 5.907499 5.355605 15.011355 4.726909 41 H 7.550671 5.241563 5.596640 13.919712 4.710246 42 H 6.354489 3.227528 2.150735 12.856349 3.920781 43 H 3.355149 7.339175 8.710662 7.736962 5.802738 44 H 7.158024 2.101002 2.148895 11.966986 4.924219 45 H 4.091405 8.409931 10.102302 5.634197 7.118836 46 H 2.460314 5.628499 7.797422 5.654458 4.721704 47 H 5.835831 9.771914 11.632944 3.488634 8.887492 48 H 4.849658 7.531532 9.719630 3.493039 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081919 0.000000 15 C 1.506993 2.891775 3.867121 2.493729 0.000000 16 C 3.173291 3.085543 1.393360 3.860596 4.490286 17 C 3.557346 3.645105 1.394742 3.617759 4.905881 18 C 3.671235 4.389526 5.883453 4.290833 2.217207 19 C 4.450873 4.387570 2.448597 4.881516 5.828528 20 C 4.735341 4.804604 2.437983 4.682949 6.160973 21 C 4.826774 2.529446 3.452187 6.031665 5.404307 22 C 3.915531 4.533650 6.174228 4.771494 2.436466 23 C 5.073161 5.078433 2.793470 5.202543 6.524791 24 C 4.936654 5.495310 7.011514 5.345921 3.583926 25 C 5.612034 3.472842 4.080524 6.529466 6.168729 26 C 6.158892 6.674304 8.317527 6.586548 4.723120 27 C 5.213675 5.677195 6.993854 5.423891 4.118817 28 C 7.350133 7.783914 9.412278 7.668358 5.971497 29 C 6.574613 6.944612 8.260498 6.690998 5.503748 30 C 7.530688 7.903258 9.389226 7.715753 6.299608 31 C 8.911127 9.225590 10.690016 9.029048 7.717009 32 H 1.093918 2.827726 2.628511 2.152571 2.111246 33 H 2.842763 1.091800 3.461439 4.175107 2.618515 34 H 2.742821 1.089183 2.866757 4.223811 3.053039 35 H 2.164460 4.178691 3.549744 1.090386 2.748400 36 H 2.171207 4.246977 2.712799 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222265 2.418976 2.721282 3.771361 3.750364 39 H 3.737019 3.885832 2.128281 3.605522 4.927422 40 H 5.167454 5.066103 3.424095 5.669156 6.472902 41 H 5.614119 5.714873 3.422368 5.378881 7.016229 42 H 4.981465 2.865658 3.744836 6.269347 5.554739 43 H 4.951057 5.404350 7.173265 5.815711 3.496371 44 H 6.468624 4.455867 4.879403 7.253569 7.021099 45 H 6.341198 6.895814 8.601046 6.865350 4.848988 46 H 4.563312 5.029599 6.129371 4.699312 3.712500 47 H 8.288472 8.711153 10.405283 8.628034 6.867635 48 H 7.039487 7.344162 8.494948 7.041083 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790907 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490672 4.159631 6.817207 4.214685 4.792370 22 C 6.646163 7.273232 1.367401 8.000509 8.541749 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761993 1.475671 9.244405 9.134920 25 C 4.665147 4.190960 7.298587 5.279284 4.852617 26 C 9.114734 9.126653 2.510810 10.480568 10.494044 27 C 8.058029 7.516601 2.481969 9.365527 8.895335 28 C 10.301109 10.112692 3.780917 11.659910 11.493286 29 C 9.374977 8.680468 3.761655 10.664445 10.047847 30 C 10.420034 9.915782 4.270280 11.745832 11.293788 31 C 11.766770 11.134318 5.706053 13.077636 12.502003 32 H 2.754564 3.834595 4.311216 3.979139 4.803556 33 H 4.136552 4.474145 3.595213 5.461186 5.726723 34 H 2.925504 4.168565 4.665025 4.208032 5.167784 35 H 4.584860 3.832170 4.099933 5.608373 4.993958 36 H 3.407944 2.989427 5.353593 4.192843 3.844903 37 H 4.580520 4.618204 4.323662 5.546486 5.574689 38 H 4.000039 2.889817 4.899375 5.051120 4.203144 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387773 4.640418 7.064528 4.038751 5.153905 43 H 7.562224 8.310133 2.211255 8.906084 9.565531 44 H 5.550367 4.731344 8.028801 6.046982 5.284408 45 H 9.255535 9.529868 2.741096 10.621643 10.869815 46 H 7.277466 6.543048 2.667870 8.542945 7.913566 47 H 11.242529 11.149004 4.656681 12.608928 12.527323 48 H 9.698952 8.749940 4.629152 10.934661 10.085219 21 22 23 24 25 21 C 0.000000 22 C 6.866297 0.000000 23 C 4.793853 8.835343 0.000000 24 C 7.815526 2.539695 9.776176 0.000000 25 C 2.088440 7.703361 5.338597 7.996118 0.000000 26 C 8.937133 3.036215 11.083958 1.399895 9.193799 27 C 7.882865 3.763269 9.709797 1.399801 7.701647 28 C 9.963275 4.416397 12.180091 2.421224 10.007274 29 C 9.026205 4.946945 10.938714 2.420743 8.650932 30 C 10.005071 5.212045 12.116567 2.794831 9.762583 31 C 11.234750 6.624041 13.387487 4.230629 10.839766 32 H 4.831028 4.224208 4.836031 5.693069 5.969550 33 H 3.243688 3.828592 6.113498 4.583705 3.882218 34 H 2.647354 4.487325 5.156669 5.919498 4.135011 35 H 6.336112 4.873692 5.751255 4.903354 6.507542 36 H 6.022393 5.793517 4.350095 6.404959 6.493069 37 H 6.910326 4.663014 5.961822 5.391761 7.550942 38 H 3.710515 5.646003 5.099908 5.567294 3.194702 39 H 4.616739 7.252121 3.371122 7.379538 4.215833 40 H 4.696466 8.505538 2.160668 9.964098 6.000981 41 H 5.604535 9.412639 2.142998 9.806291 5.337808 42 H 1.080399 6.908996 4.871784 8.183111 3.147900 43 H 7.603194 1.079780 9.804555 2.944165 8.505573 44 H 3.132249 8.544244 5.901747 8.590541 1.080246 45 H 9.154319 2.749591 11.339721 2.161278 9.635751 46 H 7.196513 4.020896 8.792436 2.144873 6.898380 47 H 10.862858 5.081891 13.177287 3.404603 10.968199 48 H 9.294916 5.885239 11.078807 3.404178 8.681376 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807296 6.140264 8.074899 7.518573 8.387755 33 H 5.724558 4.787467 6.794056 6.022764 6.923389 34 H 6.984830 6.322469 8.189318 7.630337 8.475169 35 H 6.201048 4.735811 7.148489 5.915655 7.027954 36 H 7.666690 6.401581 8.731052 7.638412 8.720944 37 H 6.497534 5.640471 7.608549 6.886939 7.780732 38 H 6.924839 5.149693 7.760998 6.221489 7.457409 39 H 8.772281 6.956588 9.650659 8.027898 9.321821 40 H 11.142445 10.192727 12.370523 11.518844 12.544982 41 H 11.187981 9.439868 12.114743 10.514001 11.810260 42 H 9.236960 8.417030 10.346148 9.618840 10.521064 43 H 2.934379 4.300236 4.263924 5.301907 5.288477 44 H 9.791131 8.146085 10.496898 8.975650 10.125520 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236380 3.322804 0.000000 34 H 9.838735 2.599353 1.779409 0.000000 35 H 8.276779 3.058763 4.259731 4.719457 0.000000 36 H 10.007169 2.497069 4.737582 4.538239 1.776550 37 H 9.099194 2.478857 4.892907 4.857136 1.774753 38 H 8.622261 4.034568 2.556324 3.475377 3.465767 39 H 10.471539 4.284508 4.507677 4.623016 3.500545 40 H 13.903436 4.514609 6.141098 4.682133 6.489112 41 H 12.955072 5.776751 6.575483 6.169370 5.545290 42 H 11.799521 4.751290 3.639655 2.544303 6.733436 43 H 6.629437 5.160918 4.660309 5.261514 5.932035 44 H 11.106900 6.907163 4.771396 5.186527 7.116392 45 H 4.584849 6.835911 5.985277 7.040342 6.638580 46 H 4.601286 5.572677 4.241930 5.787930 3.924632 47 H 2.673355 8.952494 7.710944 9.048760 8.151711 48 H 2.675252 8.048002 6.473075 8.134704 6.157077 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968872 4.807084 0.000000 39 H 3.112121 4.660641 2.414690 0.000000 40 H 5.009905 6.209481 6.026398 4.947787 0.000000 41 H 4.499222 6.267748 4.753814 2.497873 4.296042 42 H 6.248816 7.041073 4.525612 5.267631 4.288039 43 H 6.833542 5.631236 6.633616 8.310237 9.343359 44 H 7.179926 8.307802 3.719959 4.594424 6.798904 45 H 7.953361 6.666510 7.480575 9.285833 11.195882 46 H 5.599773 5.074418 4.191350 5.927648 9.422293 47 H 9.703185 8.499236 8.807799 10.712415 13.282492 48 H 7.902964 7.329401 6.275538 7.992199 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055980 0.000000 43 H 10.455580 7.578019 0.000000 44 H 5.572002 4.163240 9.349237 0.000000 45 H 11.632932 9.331810 2.300120 10.314504 0.000000 46 H 8.414621 7.799091 4.763044 7.313968 4.292612 47 H 13.168800 11.199480 4.723378 11.467384 2.457635 48 H 10.448755 9.981422 6.318031 8.882917 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832965 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525059498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103317243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2394 746. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3062 376. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000111 -0.000001744 -0.000001039 2 9 0.000000154 -0.000001244 -0.000000430 3 9 -0.000000080 0.000000888 -0.000000302 4 8 -0.000000062 0.000001052 0.000000286 5 7 0.000000062 -0.000000482 0.000001377 6 7 -0.000000057 -0.000000209 -0.000000719 7 7 0.000000100 0.000000151 0.000001861 8 7 -0.000000128 -0.000000422 0.000002719 9 7 0.000000010 0.000001204 0.000000397 10 6 -0.000000083 0.000000166 -0.000000040 11 6 0.000000101 -0.000000219 -0.000000862 12 6 -0.000000066 -0.000000700 0.000000516 13 6 -0.000000068 0.000000226 0.000000078 14 6 -0.000000065 0.000000591 -0.000001596 15 6 0.000000101 -0.000000602 -0.000001043 16 6 0.000000086 -0.000000371 -0.000000416 17 6 -0.000000206 0.000001168 -0.000000120 18 6 0.000000122 -0.000000676 -0.000000641 19 6 -0.000000071 -0.000000184 -0.000000377 20 6 -0.000000004 0.000001399 -0.000000034 21 6 0.000000046 -0.000000789 0.000001924 22 6 0.000000079 -0.000001682 -0.000000972 23 6 -0.000000023 0.000000727 -0.000000192 24 6 -0.000000013 -0.000000370 -0.000000505 25 6 0.000000101 0.000000076 0.000002602 26 6 0.000000047 -0.000000796 -0.000000597 27 6 0.000000030 0.000000466 -0.000000152 28 6 0.000000091 -0.000000400 -0.000000533 29 6 0.000000035 0.000000928 0.000000150 30 6 0.000000037 0.000000459 -0.000000029 31 6 -0.000000336 0.000000655 0.000000291 32 1 0.000000019 -0.000000678 -0.000001152 33 1 0.000000023 -0.000000763 0.000000734 34 1 0.000000106 -0.000001310 0.000000470 35 1 -0.000000070 0.000001091 -0.000001376 36 1 -0.000000041 0.000000868 -0.000001666 37 1 -0.000000015 0.000000368 -0.000002265 38 1 0.000000066 0.000000868 0.000001028 39 1 -0.000000171 0.000001616 0.000000205 40 1 0.000000055 -0.000000688 -0.000000495 41 1 -0.000000136 0.000002037 0.000000088 42 1 0.000000132 -0.000001474 0.000001645 43 1 0.000000136 -0.000002158 -0.000000923 44 1 -0.000000105 0.000000750 0.000003076 45 1 0.000000100 -0.000001472 -0.000000923 46 1 -0.000000054 0.000000911 0.000000010 47 1 0.000000015 -0.000000813 -0.000000510 48 1 -0.000000115 0.000001577 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000000864 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 0.000000092 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= -1.82D-12 DEPred=-2.28D-11 R= 7.97D-02 Trust test= 7.97D-02 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00314 0.00429 0.00524 0.00602 0.00784 Eigenvalues --- 0.01052 0.01272 0.01434 0.01535 0.01825 Eigenvalues --- 0.01882 0.02002 0.02100 0.02103 0.02149 Eigenvalues --- 0.02161 0.02167 0.02191 0.02206 0.02216 Eigenvalues --- 0.02220 0.02238 0.02242 0.02264 0.02277 Eigenvalues --- 0.02282 0.02288 0.02374 0.02508 0.02530 Eigenvalues --- 0.02648 0.02882 0.03167 0.03799 0.04857 Eigenvalues --- 0.05070 0.05298 0.05517 0.05628 0.05673 Eigenvalues --- 0.05754 0.06046 0.06175 0.06933 0.07961 Eigenvalues --- 0.08219 0.08346 0.09351 0.11848 0.14469 Eigenvalues --- 0.15075 0.15182 0.15572 0.15981 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16021 Eigenvalues --- 0.16048 0.16108 0.16158 0.16367 0.17162 Eigenvalues --- 0.18038 0.19596 0.21593 0.22019 0.22542 Eigenvalues --- 0.22827 0.23370 0.23484 0.24038 0.24322 Eigenvalues --- 0.24680 0.24797 0.24981 0.25136 0.25311 Eigenvalues --- 0.25854 0.25888 0.26955 0.27482 0.28966 Eigenvalues --- 0.29589 0.29942 0.31603 0.31771 0.32371 Eigenvalues --- 0.33052 0.33241 0.34137 0.34518 0.34569 Eigenvalues --- 0.34703 0.34797 0.34891 0.35182 0.35476 Eigenvalues --- 0.35499 0.35511 0.35615 0.35659 0.35737 Eigenvalues --- 0.35852 0.35999 0.36119 0.36319 0.36891 Eigenvalues --- 0.40048 0.40880 0.42219 0.42290 0.43156 Eigenvalues --- 0.43932 0.45026 0.45968 0.46463 0.46761 Eigenvalues --- 0.47127 0.47358 0.47746 0.47855 0.48122 Eigenvalues --- 0.48931 0.50091 0.50539 0.52249 0.52838 Eigenvalues --- 0.53545 0.54841 0.56576 0.61337 0.63503 Eigenvalues --- 0.65127 1.04797 1.27896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.35066034D-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= 3.14411412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62745 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.761993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751541 -1.717621 2.594853 2 9 0 -3.548863 -0.960026 1.777158 3 9 0 -6.994233 -0.946748 -1.385078 4 8 0 -0.814733 0.224304 -1.276532 5 7 0 -2.100877 2.015146 0.698623 6 7 0 1.550641 -1.061476 0.252425 7 7 0 -1.835332 2.723398 -0.423176 8 7 0 -3.641085 3.568941 0.632045 9 7 0 8.615203 1.016075 -1.665392 10 6 0 -1.510275 -0.227877 -0.142826 11 6 0 -0.881169 -1.590443 0.278624 12 6 0 -1.349906 0.812076 0.993735 13 6 0 -2.997594 -0.431981 -0.467433 14 6 0 -0.814179 -2.562936 -0.903300 15 6 0 0.483994 -1.421585 0.894130 16 6 0 -3.942751 -0.784131 0.493878 17 6 0 -3.470366 -0.264296 -1.768845 18 6 0 2.651106 -0.991339 1.079923 19 6 0 -5.287145 -0.962634 0.219582 20 6 0 -4.810700 -0.434007 -2.097281 21 6 0 -3.184519 2.525730 1.303056 22 6 0 2.406349 -1.310064 2.386940 23 6 0 -5.698088 -0.780097 -1.091632 24 6 0 3.944750 -0.575517 0.504439 25 6 0 -2.785579 3.642692 -0.415905 26 6 0 5.143232 -0.716565 1.213984 27 6 0 3.977270 -0.024041 -0.781742 28 6 0 6.345933 -0.307046 0.661198 29 6 0 5.175255 0.386889 -1.344785 30 6 0 6.365635 0.248615 -0.623039 31 6 0 7.609863 0.673002 -1.200369 32 1 0 -1.538175 -2.008882 1.046679 33 1 0 -0.293276 1.071682 1.084085 34 1 0 -1.708838 0.423959 1.946023 35 1 0 -0.148192 -2.172078 -1.673127 36 1 0 -1.807155 -2.710114 -1.334765 37 1 0 -0.434990 -3.531425 -0.568741 38 1 0 -0.996062 1.174819 -1.371563 39 1 0 -2.754149 -0.000387 -2.537226 40 1 0 -5.985237 -1.232195 1.001604 41 1 0 -5.166347 -0.301486 -3.111688 42 1 0 -3.592479 2.113140 2.214429 43 1 0 3.089853 -1.315512 3.222832 44 1 0 -2.856108 4.391308 -1.191488 45 1 0 5.145767 -1.161773 2.202963 46 1 0 3.049069 0.078199 -1.331560 47 1 0 7.270706 -0.420700 1.215331 48 1 0 5.193835 0.815822 -2.340274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442528 0.000000 3 F 8.742490 4.676589 0.000000 4 O 4.605639 4.266512 6.290418 0.000000 5 N 5.066116 3.480165 6.087657 2.960155 0.000000 6 N 2.560480 5.323537 8.701118 3.096116 4.795653 7 N 5.960124 4.620094 6.403865 2.831133 1.352985 8 N 7.148113 4.672401 5.975269 4.776769 2.188824 9 N 9.352003 12.795336 15.734857 9.471104 11.019123 10 C 3.850979 2.894516 5.668665 1.404825 2.467388 11 C 2.836694 3.124040 6.368030 2.390864 3.829408 12 C 3.657736 2.930786 6.372648 2.405409 1.448595 13 C 5.008641 2.370847 4.132818 2.418725 2.855209 14 C 3.924680 4.151225 6.406032 2.812118 5.018026 15 C 1.746906 4.154120 7.832250 3.017849 4.304753 16 C 5.227033 1.353843 3.587264 3.733066 3.357138 17 C 6.243278 3.614462 3.609800 2.744720 3.627638 18 C 2.535911 6.239129 9.955440 4.363795 5.636106 19 C 6.532813 2.334025 2.342933 4.863090 4.387364 20 C 7.389338 4.108552 2.353286 4.132161 4.599845 21 C 5.930206 3.536667 5.813613 4.191267 1.341758 22 C 1.716892 5.996575 10.135633 5.113773 5.850002 23 C 7.487780 3.589080 1.339357 4.989004 4.894724 24 C 3.983820 7.610644 11.107180 5.144342 6.580186 25 C 7.092872 5.155302 6.301986 4.038600 2.088036 26 C 4.711248 8.713722 12.414756 6.525738 7.759185 27 C 4.967387 8.004169 11.026753 4.823877 6.579790 28 C 6.084896 9.978915 13.511347 7.437222 8.760284 29 C 6.286410 9.363276 12.242412 5.992583 7.731031 30 C 6.763059 10.272245 13.434867 7.210085 8.749242 31 C 8.194838 11.664031 14.694806 8.436880 9.985288 32 H 2.779294 2.382555 6.067136 3.302695 4.078061 33 H 3.339802 3.899620 7.421163 2.561734 2.075121 34 H 3.325780 2.308598 6.396130 3.350246 2.059509 35 H 4.385397 4.993806 6.960796 2.518771 5.193363 36 H 4.793107 3.972458 5.478847 3.098242 5.152575 37 H 3.834849 4.670282 7.097227 3.840660 5.928393 38 H 5.210833 4.581353 6.362333 0.972311 2.492476 39 H 6.448023 4.490700 4.494592 2.324042 3.867798 40 H 6.939615 2.571279 2.606877 5.834843 5.072009 41 H 8.342150 5.191410 2.595903 4.751926 5.411319 42 H 5.804306 3.104425 5.821623 4.844624 2.128884 43 H 2.454333 6.803595 11.093134 6.153137 6.663977 44 H 8.041799 6.158696 6.756952 4.640945 3.128744 45 H 4.446546 8.707388 12.660959 7.039578 8.054173 46 H 4.890841 7.367140 10.095608 3.866956 5.864755 47 H 6.788564 10.847562 14.509561 8.485267 9.696747 48 H 7.106884 9.825561 12.351844 6.130606 7.992878 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966986 2.255920 0.000000 9 N 7.609354 10.661695 12.728390 0.000000 10 C 3.196923 2.982329 4.422285 10.314597 0.000000 11 C 2.488813 4.473498 5.861850 10.037639 1.558840 12 C 3.531701 2.428256 3.602863 10.315812 1.548867 13 C 4.647677 3.362920 4.198846 11.763886 1.535951 14 C 3.030256 5.405424 6.924492 10.114511 2.552522 15 C 1.295840 4.929042 6.479993 8.866222 2.545058 16 C 5.505686 4.193443 4.365699 12.868775 2.575218 17 C 5.470973 3.662032 4.526270 12.153642 2.547003 18 C 1.378657 6.015539 7.783856 6.865633 4.403984 19 C 6.838579 5.090676 4.838885 14.168404 3.864706 20 C 6.810396 4.650231 4.984056 13.510889 3.841249 21 C 6.032713 2.199831 1.321740 12.260676 3.532141 22 C 2.313047 6.492875 7.965915 7.770597 4.786521 23 C 7.377651 5.257584 5.110426 14.436957 4.329314 24 C 2.455896 6.719573 8.645097 5.390218 5.504280 25 C 6.432625 1.322165 1.354816 11.765974 4.084394 26 C 3.735006 7.950723 9.791242 4.831917 6.808003 27 C 2.834484 6.439204 8.540939 4.834573 5.528373 28 C 4.871456 8.791619 10.712826 3.509025 7.897640 29 C 4.217424 7.446944 9.579204 3.511681 6.820480 30 C 5.066255 8.568568 10.617637 2.595390 7.904910 31 C 6.467858 9.696384 11.761293 1.159592 9.225339 32 H 3.327041 4.964198 5.975472 10.936031 2.141887 33 H 2.939737 2.716237 4.201008 9.323288 2.162233 34 H 3.962197 3.304017 3.918039 10.953481 2.197182 35 H 2.797717 5.326773 7.104464 9.325313 2.824360 36 H 4.063493 5.509524 6.830679 11.073362 2.769542 37 H 3.273789 6.411315 7.882647 10.187659 3.500153 38 H 3.758198 2.000478 4.091749 9.617066 1.934364 39 H 5.238252 3.568254 4.855001 11.447946 2.707791 40 H 7.574950 5.907489 5.355607 15.011343 4.726908 41 H 7.550680 5.241535 5.596622 13.919729 4.710247 42 H 6.354474 3.227528 2.150735 12.856285 3.920789 43 H 3.355149 7.339184 8.710659 7.736958 5.802739 44 H 7.158015 2.101002 2.148894 11.966945 4.924209 45 H 4.091404 8.409930 10.102287 5.634196 7.118833 46 H 2.460316 5.628465 7.797383 5.654458 4.721694 47 H 5.835832 9.771899 11.632912 3.488633 8.887486 48 H 4.849659 7.531488 9.719575 3.493040 7.131842 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908509 3.081923 0.000000 15 C 1.506993 2.891773 3.867121 2.493730 0.000000 16 C 3.173288 3.085543 1.393359 3.860598 4.490280 17 C 3.557350 3.645102 1.394742 3.617768 4.905886 18 C 3.671235 4.389514 5.883451 4.290837 2.217206 19 C 4.450871 4.387568 2.448597 4.881522 5.828524 20 C 4.735345 4.804601 2.437983 4.682960 6.160977 21 C 4.826777 2.529446 3.452192 6.031670 5.404304 22 C 3.915530 4.533647 6.174226 4.771494 2.436466 23 C 5.073162 5.078430 2.793470 5.202552 6.524790 24 C 4.936655 5.495290 7.011511 5.345930 3.583926 25 C 5.612027 3.472841 4.080510 6.529455 6.168727 26 C 6.158893 6.674286 8.317523 6.586556 4.723120 27 C 5.213676 5.677166 6.993850 5.423905 4.118817 28 C 7.350134 7.783890 9.412274 7.668369 5.971497 29 C 6.574615 6.944580 8.260493 6.691016 5.503748 30 C 7.530690 7.903228 9.389221 7.715769 6.299608 31 C 8.911129 9.225556 10.690010 9.029065 7.717009 32 H 1.093918 2.827729 2.628509 2.152571 2.111245 33 H 2.842763 1.091800 3.461437 4.175103 2.618513 34 H 2.742822 1.089183 2.866757 4.223813 3.053035 35 H 2.164460 4.178689 3.549750 1.090386 2.748401 36 H 2.171207 4.246977 2.712804 1.092624 3.446396 37 H 2.164373 4.705784 4.022904 1.092559 2.726894 38 H 3.222265 2.418971 2.721283 3.771361 3.750365 39 H 3.737024 3.885830 2.128282 3.605532 4.927431 40 H 5.167451 5.066102 3.424094 5.669160 6.472895 41 H 5.614124 5.714870 3.422368 5.378894 7.016235 42 H 4.981473 2.865658 3.744851 6.269359 5.554737 43 H 4.951056 5.404347 7.173262 5.815711 3.496371 44 H 6.468614 4.455866 4.879384 7.253553 7.021097 45 H 6.341198 6.895802 8.601043 6.865354 4.848987 46 H 4.563314 5.029568 6.129367 4.699328 3.712500 47 H 8.288473 8.711131 10.405278 8.628044 6.867635 48 H 7.039489 7.344125 8.494943 7.041103 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623091 6.790912 0.000000 19 C 1.383654 2.782481 7.984788 0.000000 20 C 2.755001 1.390384 8.129194 2.423695 0.000000 21 C 3.490683 4.159631 6.817190 4.214693 4.792370 22 C 6.646153 7.273236 1.367401 8.000500 8.541751 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890266 7.761999 1.475671 9.244398 9.134927 25 C 4.665138 4.190935 7.298581 5.279271 4.852589 26 C 9.114724 9.126658 2.510810 10.480560 10.494050 27 C 8.058019 7.516607 2.481969 9.365521 8.895344 28 C 10.301098 10.112698 3.780917 11.659902 11.493293 29 C 9.374966 8.680474 3.761655 10.664439 10.047856 30 C 10.420023 9.915788 4.270280 11.745825 11.293796 31 C 11.766758 11.134323 5.706052 13.077628 12.502012 32 H 2.754558 3.834595 4.311215 3.979133 4.803555 33 H 4.136551 4.474143 3.595199 5.461185 5.726720 34 H 2.925504 4.168564 4.665009 4.208030 5.167782 35 H 4.584864 3.832184 4.099938 5.608381 4.993974 36 H 3.407949 2.989435 5.353597 4.192852 3.844916 37 H 4.580520 4.618213 4.323669 5.546489 5.574699 38 H 4.000041 2.889820 4.899373 5.051122 4.203147 39 H 3.348824 1.083062 6.578947 3.865485 2.147319 40 H 2.151812 3.864815 8.640055 1.082384 3.408773 41 H 3.838000 2.163554 8.897082 3.398392 1.083083 42 H 3.387796 4.640429 7.064506 4.038773 5.153917 43 H 7.562213 8.310136 2.211255 8.906072 9.565532 44 H 5.550353 4.731311 8.028799 6.046962 5.284369 45 H 9.255525 9.529873 2.741095 10.621634 10.869820 46 H 7.277457 6.543054 2.667871 8.542941 7.913575 47 H 11.242517 11.149009 4.656681 12.608919 12.527329 48 H 9.698941 8.749946 4.629152 10.934656 10.085229 21 22 23 24 25 21 C 0.000000 22 C 6.866289 0.000000 23 C 4.793856 8.835339 0.000000 24 C 7.815498 2.539695 9.776176 0.000000 25 C 2.088440 7.703366 5.338574 7.996102 0.000000 26 C 8.937105 3.036214 11.083958 1.399895 9.193786 27 C 7.882826 3.763269 9.709799 1.399801 7.701616 28 C 9.963238 4.416396 12.180091 2.421224 10.007251 29 C 9.026158 4.946944 10.938717 2.420742 8.650893 30 C 10.005025 5.212043 12.116568 2.794831 9.762549 31 C 11.234697 6.624039 13.387489 4.230629 10.839725 32 H 4.831034 4.224206 4.836028 5.693069 5.969544 33 H 3.243685 3.828592 6.113495 4.583680 3.882220 34 H 2.647354 4.487316 5.156667 5.919475 4.135011 35 H 6.336115 4.873693 5.751268 4.903364 6.507531 36 H 6.022400 5.793518 4.350108 6.404967 6.493055 37 H 6.910330 4.663014 5.961830 5.391775 7.550932 38 H 3.710511 5.646006 5.099912 5.567287 3.194691 39 H 4.616736 7.252131 3.371122 7.379550 4.215805 40 H 4.696477 8.505523 2.160668 9.964088 6.000972 41 H 5.604531 9.412644 2.142998 9.806302 5.337776 42 H 1.080399 6.908982 4.871801 8.183078 3.147900 43 H 7.603185 1.079780 9.804549 2.944165 8.505580 44 H 3.132249 8.544252 5.901715 8.590529 1.080246 45 H 9.154299 2.749591 11.339719 2.161278 9.635746 46 H 7.196474 4.020896 8.792440 2.144873 6.898344 47 H 10.862821 5.081890 13.177286 3.404603 10.968179 48 H 9.294862 5.885238 11.078810 3.404178 8.681327 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518574 8.387757 33 H 5.724536 4.787430 6.794028 6.022722 6.923352 34 H 6.984808 6.322439 8.189290 7.630303 8.475136 35 H 6.201056 4.735828 7.148502 5.915675 7.027971 36 H 7.666697 6.401594 8.731062 7.638428 8.720959 37 H 6.497547 5.640493 7.608567 6.886964 7.780755 38 H 6.924833 5.149679 7.760988 6.221471 7.457394 39 H 8.772293 6.956601 9.650671 8.027911 9.321833 40 H 11.142432 10.192718 12.370510 11.518834 12.544970 41 H 11.187991 9.439882 12.114755 10.514017 11.810275 42 H 9.236924 8.416988 10.346103 9.618789 10.521013 43 H 2.934378 4.300235 4.263922 5.301905 5.288474 44 H 9.791124 8.146058 10.496882 8.975615 10.125492 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794301 0.000000 33 H 8.236339 3.322808 0.000000 34 H 9.838699 2.599359 1.779410 0.000000 35 H 8.276798 3.058763 4.259724 4.719457 0.000000 36 H 10.007186 2.497069 4.737579 4.538244 1.776550 37 H 9.099221 2.478857 4.892904 4.857138 1.774753 38 H 8.622243 4.034567 2.556316 3.475373 3.465767 39 H 10.471551 4.284510 4.507674 4.623015 3.500560 40 H 13.903424 4.514602 6.141097 4.682132 6.489118 41 H 12.955088 5.776751 6.575480 6.169367 5.545309 42 H 11.799462 4.751302 3.639650 2.544303 6.733446 43 H 6.629433 5.160916 4.660310 5.261505 5.932037 44 H 11.106864 6.907154 4.771400 5.186527 7.116377 45 H 4.584848 6.835911 5.985265 7.040325 6.638584 46 H 4.601286 5.572678 4.241889 5.787900 3.924652 47 H 2.673354 8.952495 7.710918 9.048734 8.151722 48 H 2.675252 8.048004 6.473028 8.134666 6.157100 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968870 4.807084 0.000000 39 H 3.112127 4.660651 2.414694 0.000000 40 H 5.009914 6.209483 6.026400 4.947787 0.000000 41 H 4.499235 6.267761 4.753818 2.497872 4.296042 42 H 6.248835 7.041085 4.525612 5.267638 4.288064 43 H 6.833542 5.631236 6.633620 8.310246 9.343342 44 H 7.179905 8.307787 3.719947 4.594387 6.798888 45 H 7.953365 6.666517 7.480572 9.285844 11.195869 46 H 5.599788 5.074441 4.191332 5.927660 9.422286 47 H 9.703195 8.499252 8.807790 10.712427 13.282478 48 H 7.902983 7.329431 6.275516 7.992211 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055989 0.000000 43 H 10.455584 7.578001 0.000000 44 H 5.571956 4.163239 9.349250 0.000000 45 H 11.632941 9.331781 2.300120 10.314505 0.000000 46 H 8.414636 7.799050 4.763043 7.313936 4.292612 47 H 13.168812 11.199435 4.723376 11.467370 2.457635 48 H 10.448772 9.981366 6.318028 8.882871 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832969 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7537167065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7115424672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3414 3124. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 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 0.000000150 -0.000001742 -0.000000985 2 9 -0.000000014 -0.000001197 -0.000000323 3 9 -0.000000005 0.000000848 -0.000000319 4 8 -0.000000366 0.000000375 0.000000076 5 7 0.000000058 -0.000000389 0.000002059 6 7 -0.000000086 -0.000000224 -0.000000729 7 7 -0.000000004 0.000000511 0.000002157 8 7 0.000000222 -0.000000481 0.000002614 9 7 -0.000000061 0.000000992 0.000000318 10 6 0.000000270 0.000000113 -0.000000144 11 6 0.000000055 -0.000000438 -0.000000793 12 6 0.000000022 -0.000000617 0.000000744 13 6 0.000000053 0.000000205 -0.000000107 14 6 -0.000000057 0.000000634 -0.000001578 15 6 -0.000000039 -0.000000458 -0.000001142 16 6 0.000000048 -0.000000294 -0.000000449 17 6 -0.000000120 0.000001182 -0.000000007 18 6 0.000000173 -0.000000667 -0.000000614 19 6 -0.000000002 -0.000000196 -0.000000311 20 6 0.000000081 0.000001365 -0.000000055 21 6 -0.000000374 -0.000001114 0.000001395 22 6 0.000000049 -0.000001564 -0.000000930 23 6 -0.000000140 0.000000637 -0.000000122 24 6 -0.000000023 -0.000000295 -0.000000416 25 6 -0.000000170 0.000000555 0.000002557 26 6 -0.000000015 -0.000000808 -0.000000548 27 6 -0.000000044 0.000000523 -0.000000095 28 6 0.000000093 -0.000000507 -0.000000178 29 6 -0.000000268 0.000000891 -0.000000066 30 6 -0.000000123 0.000000342 -0.000000000 31 6 0.000000224 0.000000996 0.000000139 32 1 0.000000121 -0.000000694 -0.000001277 33 1 0.000000082 -0.000000763 0.000000864 34 1 0.000000061 -0.000001283 0.000000410 35 1 -0.000000067 0.000001109 -0.000001396 36 1 -0.000000054 0.000000876 -0.000001678 37 1 -0.000000018 0.000000357 -0.000002270 38 1 -0.000000067 0.000000992 0.000000780 39 1 0.000000035 0.000001740 0.000000193 40 1 0.000000047 -0.000000713 -0.000000509 41 1 -0.000000135 0.000002019 0.000000063 42 1 0.000000130 -0.000001570 0.000001547 43 1 0.000000147 -0.000002202 -0.000000939 44 1 0.000000042 0.000000810 0.000003179 45 1 0.000000106 -0.000001420 -0.000000941 46 1 -0.000000030 0.000000868 -0.000000007 47 1 0.000000080 -0.000000812 -0.000000511 48 1 -0.000000068 0.000001508 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003179 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001168 RMS 0.000000201 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 188 205 209 216 241 243 251 DE= 5.18D-11 DEPred=-1.76D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-5.95720778D-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= 3.16376082D-03 Quartic linear search produced a step of -0.85476. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 -0.00000 0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 -0.00000 0.00000 -0.00000 0.02609 D103 0.01000 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 -0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 -0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 -0.00000 0.00000 0.00000 3.12258 D112 -0.01219 -0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D119 3.13281 -0.00000 -0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.809410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751544 -1.717598 2.594861 2 9 0 -3.548878 -0.960025 1.777154 3 9 0 -6.994223 -0.946770 -1.385109 4 8 0 -0.814733 0.224319 -1.276517 5 7 0 -2.100891 2.015150 0.698642 6 7 0 1.550643 -1.061470 0.252427 7 7 0 -1.835329 2.723419 -0.423143 8 7 0 -3.641108 3.568935 0.632054 9 7 0 8.615210 1.016037 -1.665417 10 6 0 -1.510277 -0.227869 -0.142816 11 6 0 -0.881167 -1.590434 0.278632 12 6 0 -1.349919 0.812080 0.993750 13 6 0 -2.997594 -0.431978 -0.467433 14 6 0 -0.814176 -2.562924 -0.903294 15 6 0 0.483996 -1.421571 0.894135 16 6 0 -3.942756 -0.784133 0.493871 17 6 0 -3.470356 -0.264298 -1.768849 18 6 0 2.651109 -0.991329 1.079923 19 6 0 -5.287147 -0.962643 0.219565 20 6 0 -4.810687 -0.434017 -2.097295 21 6 0 -3.184550 2.525717 1.303059 22 6 0 2.406353 -1.310046 2.386942 23 6 0 -5.698081 -0.780110 -1.091653 24 6 0 3.944754 -0.575514 0.504435 25 6 0 -2.785582 3.642706 -0.415878 26 6 0 5.143236 -0.716557 1.213982 27 6 0 3.977275 -0.024054 -0.781752 28 6 0 6.345937 -0.307047 0.661191 29 6 0 5.175261 0.386866 -1.344800 30 6 0 6.365640 0.248598 -0.623053 31 6 0 7.609869 0.672974 -1.200389 32 1 0 -1.538171 -2.008876 1.046687 33 1 0 -0.293289 1.071690 1.084107 34 1 0 -1.708853 0.423958 1.946035 35 1 0 -0.148194 -2.172061 -1.673123 36 1 0 -1.807153 -2.710108 -1.334757 37 1 0 -0.434981 -3.531412 -0.568738 38 1 0 -0.996060 1.174834 -1.371543 39 1 0 -2.754135 -0.000385 -2.537224 40 1 0 -5.985244 -1.232207 1.001582 41 1 0 -5.166327 -0.301500 -3.111705 42 1 0 -3.592525 2.113111 2.214418 43 1 0 3.089858 -1.315491 3.222834 44 1 0 -2.856100 4.391334 -1.191451 45 1 0 5.145770 -1.161752 2.202966 46 1 0 3.049075 0.078182 -1.331571 47 1 0 7.270711 -0.420697 1.215326 48 1 0 5.193841 0.815786 -2.340295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442544 0.000000 3 F 8.742496 4.676589 0.000000 4 O 4.605631 4.266512 6.290416 0.000000 5 N 5.066107 3.480161 6.087667 2.960157 0.000000 6 N 2.560480 5.323552 8.701116 3.096115 4.795665 7 N 5.960109 4.620099 6.403893 2.831142 1.352985 8 N 7.148107 4.672391 5.975275 4.776766 2.188824 9 N 9.352003 12.795357 15.734852 9.471108 11.019157 10 C 3.850974 2.894517 5.668665 1.404825 2.467389 11 C 2.836694 3.124047 6.368028 2.390864 3.829409 12 C 3.657728 2.930785 6.372652 2.405410 1.448595 13 C 5.008642 2.370847 4.132818 2.418724 2.855213 14 C 3.924684 4.151227 6.406019 2.812121 5.018028 15 C 1.746906 4.154133 7.832250 3.017844 4.304754 16 C 5.227042 1.353844 3.587265 3.733066 3.357139 17 C 6.243275 3.614462 3.609800 2.744717 3.627648 18 C 2.535912 6.239147 9.955440 4.363791 5.636115 19 C 6.532823 2.334025 2.342933 4.863088 4.387368 20 C 7.389338 4.108552 2.353286 4.132158 4.599857 21 C 5.930204 3.536651 5.813607 4.191262 1.341758 22 C 1.716892 5.996593 10.135638 5.113766 5.850003 23 C 7.487785 3.589080 1.339357 4.989002 4.894733 24 C 3.983820 7.610662 11.107179 5.144341 6.580204 25 C 7.092860 5.155302 6.302012 4.038603 2.088036 26 C 4.711248 8.713741 12.414756 6.525735 7.759199 27 C 4.967388 8.004188 11.026750 4.823881 6.579819 28 C 6.084896 9.978934 13.511345 7.437221 8.760303 29 C 6.286411 9.363296 12.242407 5.992588 7.731064 30 C 6.763059 10.272265 13.434864 7.210088 8.749270 31 C 8.194838 11.664051 14.694801 8.436884 9.985320 32 H 2.779295 2.382565 6.067141 3.302696 4.078060 33 H 3.339787 3.899620 7.421167 2.561735 2.075120 34 H 3.325777 2.308597 6.396136 3.350246 2.059509 35 H 4.385402 4.993806 6.960776 2.518772 5.193365 36 H 4.793110 3.972453 5.478831 3.098249 5.152577 37 H 3.834856 4.670289 7.097217 3.840661 5.928394 38 H 5.210820 4.581353 6.362338 0.972311 2.492478 39 H 6.448016 4.490700 4.494592 2.324039 3.867809 40 H 6.939629 2.571278 2.606877 5.834842 5.072011 41 H 8.342148 5.191410 2.595902 4.751923 5.411332 42 H 5.804309 3.104395 5.821599 4.844614 2.128883 43 H 2.454333 6.803614 11.093141 6.153130 6.663977 44 H 8.041785 6.158701 6.756990 4.640951 3.128744 45 H 4.446546 8.707406 12.660961 7.039574 8.054179 46 H 4.890842 7.367158 10.095603 3.866962 5.864789 47 H 6.788564 10.847582 14.509560 8.485265 9.696764 48 H 7.106884 9.825581 12.351837 6.130614 7.992917 6 7 8 9 10 6 N 0.000000 7 N 5.123142 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609354 10.661716 12.728433 0.000000 10 C 3.196927 2.982338 4.422282 10.314607 0.000000 11 C 2.488813 4.473504 5.861849 10.037639 1.558840 12 C 3.531715 2.428256 3.602863 10.315840 1.548867 13 C 4.647679 3.362938 4.198844 11.763891 1.535951 14 C 3.030252 5.405435 6.924488 10.114500 2.552522 15 C 1.295839 4.929040 6.479994 8.866222 2.545058 16 C 5.505692 4.193457 4.365694 12.868786 2.575219 17 C 5.470967 3.662061 4.526274 12.153636 2.547002 18 C 1.378657 6.015537 7.783867 6.865633 4.403987 19 C 6.838583 5.090695 4.838883 14.168411 3.864707 20 C 6.810390 4.650262 4.984063 13.510880 3.841248 21 C 6.032727 2.199831 1.321740 12.260723 3.532135 22 C 2.313047 6.492864 7.965919 7.770598 4.786520 23 C 7.377650 5.257611 5.110430 14.436954 4.329314 24 C 2.455896 6.719578 8.645117 5.390219 5.504286 25 C 6.432631 1.322165 1.354816 11.766002 4.084399 26 C 3.735006 7.950722 9.791260 4.831918 6.808006 27 C 2.834484 6.439222 8.540971 4.834573 5.528382 28 C 4.871456 8.791623 10.712850 3.509025 7.897645 29 C 4.217423 7.446966 9.579242 3.511681 6.820490 30 C 5.066255 8.568582 10.617671 2.595390 7.904918 31 C 6.467858 9.696402 11.761332 1.159592 9.225348 32 H 3.327041 4.964204 5.975470 10.936030 2.141887 33 H 2.939753 2.716229 4.201009 9.323323 2.162233 34 H 3.962212 3.304016 3.918040 10.953512 2.197182 35 H 2.797714 5.326782 7.104458 9.325303 2.824358 36 H 4.063490 5.509541 6.830674 11.073353 2.769543 37 H 3.273779 6.411325 7.882644 10.187638 3.500153 38 H 3.758195 2.000488 4.091747 9.617073 1.934365 39 H 5.238241 3.568285 4.855007 11.447933 2.707789 40 H 7.574957 5.907504 5.355603 15.011354 4.726909 41 H 7.550671 5.241569 5.596632 13.919713 4.710247 42 H 6.354490 3.227528 2.150735 12.856340 3.920777 43 H 3.355149 7.339170 8.710664 7.736960 5.802738 44 H 7.158019 2.101002 2.148895 11.966964 4.924216 45 H 4.091405 8.409920 10.102297 5.634196 7.118834 46 H 2.460315 5.628492 7.797418 5.654458 4.721705 47 H 5.835832 9.771899 11.632934 3.488633 8.887490 48 H 4.849659 7.531519 9.719620 3.493039 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891775 3.867121 2.493730 0.000000 16 C 3.173291 3.085544 1.393359 3.860594 4.490286 17 C 3.557347 3.645106 1.394742 3.617757 4.905881 18 C 3.671235 4.389525 5.883453 4.290835 2.217207 19 C 4.450873 4.387570 2.448597 4.881514 5.828529 20 C 4.735341 4.804606 2.437983 4.682946 6.160972 21 C 4.826772 2.529446 3.452181 6.031661 5.404307 22 C 3.915530 4.533649 6.174228 4.771495 2.436466 23 C 5.073161 5.078434 2.793470 5.202541 6.524791 24 C 4.936655 5.495308 7.011513 5.345925 3.583926 25 C 5.612031 3.472841 4.080522 6.529461 6.168726 26 C 6.158893 6.674300 8.317526 6.586553 4.723120 27 C 5.213676 5.677193 6.993854 5.423895 4.118817 28 C 7.350134 7.783909 9.412277 7.668364 5.971498 29 C 6.574615 6.944609 8.260498 6.691004 5.503748 30 C 7.530690 7.903253 9.389225 7.715760 6.299608 31 C 8.911129 9.225584 10.690015 9.029055 7.717009 32 H 1.093918 2.827726 2.628512 2.152571 2.111246 33 H 2.842762 1.091800 3.461438 4.175105 2.618513 34 H 2.742822 1.089183 2.866759 4.223812 3.053041 35 H 2.164460 4.178690 3.549740 1.090386 2.748402 36 H 2.171207 4.246977 2.712798 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726893 38 H 3.222264 2.418971 2.721287 3.771363 3.750358 39 H 3.737019 3.885834 2.128282 3.605520 4.927422 40 H 5.167454 5.066104 3.424094 5.669154 6.472902 41 H 5.614119 5.714875 3.422368 5.378879 7.016228 42 H 4.981463 2.865658 3.744829 6.269342 5.554741 43 H 4.951056 5.404349 7.173265 5.815711 3.496371 44 H 6.468620 4.455866 4.879402 7.253564 7.021095 45 H 6.341199 6.895810 8.601045 6.865355 4.848988 46 H 4.563313 5.029599 6.129371 4.699315 3.712500 47 H 8.288473 8.711147 10.405281 8.628040 6.867635 48 H 7.039489 7.344159 8.494948 7.041089 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790907 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490668 4.159625 6.817207 4.214681 4.792364 22 C 6.646163 7.273232 1.367401 8.000510 8.541749 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890276 7.761993 1.475671 9.244405 9.134920 25 C 4.665147 4.190958 7.298583 5.279286 4.852617 26 C 9.114734 9.126652 2.510810 10.480568 10.494044 27 C 8.058029 7.516601 2.481969 9.365527 8.895336 28 C 10.301107 10.112692 3.780917 11.659909 11.493286 29 C 9.374976 8.680468 3.761655 10.664445 10.047848 30 C 10.420033 9.915782 4.270280 11.745832 11.293788 31 C 11.766768 11.134317 5.706052 13.077635 12.502003 32 H 2.754565 3.834597 4.311215 3.979140 4.803557 33 H 4.136552 4.474145 3.595211 5.461187 5.726723 34 H 2.925506 4.168567 4.665025 4.208034 5.167786 35 H 4.584857 3.832165 4.099938 5.608368 4.993952 36 H 3.407941 2.989426 5.353595 4.192840 3.844902 37 H 4.580520 4.618204 4.323663 5.546486 5.574688 38 H 4.000043 2.889826 4.899367 5.051125 4.203153 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387766 4.640410 7.064530 4.038743 5.153896 43 H 7.562224 8.310133 2.211255 8.906084 9.565531 44 H 5.550368 4.731342 8.028795 6.046985 5.284409 45 H 9.255534 9.529868 2.741095 10.621643 10.869815 46 H 7.277467 6.543049 2.667871 8.542946 7.913566 47 H 11.242527 11.149004 4.656681 12.608927 12.527322 48 H 9.698951 8.749940 4.629152 10.934661 10.085219 21 22 23 24 25 21 C 0.000000 22 C 6.866300 0.000000 23 C 4.793848 8.835344 0.000000 24 C 7.815524 2.539695 9.776176 0.000000 25 C 2.088440 7.703359 5.338598 7.996110 0.000000 26 C 8.937130 3.036214 11.083958 1.399895 9.193789 27 C 7.882862 3.763269 9.709798 1.399801 7.701638 28 C 9.963269 4.416396 12.180091 2.421224 10.007261 29 C 9.026199 4.946945 10.938714 2.420743 8.650919 30 C 10.005064 5.212044 12.116567 2.794831 9.762569 31 C 11.234741 6.624040 13.387487 4.230629 10.839749 32 H 4.831027 4.224206 4.836032 5.693069 5.969548 33 H 3.243690 3.828591 6.113499 4.583701 3.882216 34 H 2.647356 4.487325 5.156672 5.919496 4.135011 35 H 6.336106 4.873696 5.751250 4.903361 6.507534 36 H 6.022388 5.793518 4.350093 6.404963 6.493066 37 H 6.910323 4.663013 5.961822 5.391763 7.550938 38 H 3.710508 5.645995 5.099916 5.567285 3.194695 39 H 4.616733 7.252121 3.371122 7.379538 4.215829 40 H 4.696463 8.505538 2.160668 9.964098 6.000984 41 H 5.604528 9.412639 2.142998 9.806291 5.337808 42 H 1.080399 6.909001 4.871775 8.183112 3.147900 43 H 7.603197 1.079780 9.804555 2.944165 8.505571 44 H 3.132249 8.544240 5.901750 8.590531 1.080246 45 H 9.154316 2.749590 11.339721 2.161278 9.635741 46 H 7.196511 4.020896 8.792437 2.144873 6.898372 47 H 10.862851 5.081890 13.177286 3.404603 10.968185 48 H 9.294909 5.885239 11.078807 3.404178 8.681362 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807296 6.140265 8.074899 7.518574 8.387756 33 H 5.724552 4.787463 6.794049 6.022758 6.923382 34 H 6.984826 6.322467 8.189312 7.630334 8.475164 35 H 6.201056 4.735818 7.148499 5.915663 7.027964 36 H 7.666695 6.401586 8.731058 7.638419 8.720952 37 H 6.497538 5.640473 7.608555 6.886943 7.780737 38 H 6.924828 5.149684 7.760986 6.221479 7.457398 39 H 8.772281 6.956589 9.650659 8.027899 9.321821 40 H 11.142444 10.192727 12.370522 11.518844 12.544981 41 H 11.187981 9.439868 12.114743 10.514002 11.810261 42 H 9.236958 8.417029 10.346145 9.618837 10.521060 43 H 2.934378 4.300236 4.263922 5.301906 5.288476 44 H 9.791119 8.146074 10.496883 8.975635 10.125504 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236372 3.322802 0.000000 34 H 9.838729 2.599354 1.779409 0.000000 35 H 8.276790 3.058763 4.259729 4.719458 0.000000 36 H 10.007177 2.497068 4.737581 4.538240 1.776550 37 H 9.099201 2.478859 4.892905 4.857137 1.774753 38 H 8.622249 4.034567 2.556315 3.475373 3.465767 39 H 10.471539 4.284509 4.507677 4.623019 3.500540 40 H 13.903434 4.514610 6.141099 4.682135 6.489108 41 H 12.955073 5.776752 6.575484 6.169372 5.545284 42 H 11.799514 4.751288 3.639659 2.544305 6.733431 43 H 6.629435 5.160916 4.660308 5.261513 5.932039 44 H 11.106880 6.907162 4.771394 5.186528 7.116384 45 H 4.584848 6.835911 5.985272 7.040337 6.638588 46 H 4.601286 5.572678 4.241928 5.787930 3.924637 47 H 2.673354 8.952494 7.710936 9.048754 8.151721 48 H 2.675252 8.048003 6.473069 8.134700 6.157085 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968879 4.807085 0.000000 39 H 3.112121 4.660640 2.414701 0.000000 40 H 5.009901 6.209482 6.026402 4.947787 0.000000 41 H 4.499220 6.267746 4.753825 2.497872 4.296042 42 H 6.248810 7.041070 4.525606 5.267624 4.288032 43 H 6.833542 5.631235 6.633608 8.310237 9.343359 44 H 7.179923 8.307797 3.719953 4.594420 6.798908 45 H 7.953366 6.666515 7.480564 9.285833 11.195881 46 H 5.599778 5.074419 4.191343 5.927649 9.422294 47 H 9.703192 8.499242 8.807787 10.712415 13.282491 48 H 7.902971 7.329406 6.275530 7.992199 11.846281 41 42 43 44 45 41 H 0.000000 42 H 6.055971 0.000000 43 H 10.455580 7.578025 0.000000 44 H 5.572003 4.163240 9.349234 0.000000 45 H 11.632932 9.331809 2.300118 10.314493 0.000000 46 H 8.414622 7.799091 4.763045 7.313959 4.292612 47 H 13.168801 11.199476 4.723376 11.467367 2.457635 48 H 10.448755 9.981417 6.318030 8.882901 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832966 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528486651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7106744272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2903 1144. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000143 -0.000001832 -0.000001104 2 9 0.000000054 -0.000001205 -0.000000514 3 9 -0.000000089 0.000000898 -0.000000300 4 8 -0.000000158 0.000000770 0.000000096 5 7 -0.000000002 -0.000000524 0.000001359 6 7 -0.000000069 -0.000000057 -0.000000668 7 7 -0.000000005 0.000000340 0.000002272 8 7 -0.000000154 -0.000000326 0.000002500 9 7 -0.000000049 0.000001112 0.000000341 10 6 -0.000000013 0.000000142 0.000000060 11 6 -0.000000019 -0.000000207 -0.000000867 12 6 -0.000000015 -0.000000569 0.000000656 13 6 0.000000011 0.000000211 -0.000000118 14 6 -0.000000007 0.000000543 -0.000001582 15 6 0.000000122 -0.000000670 -0.000001002 16 6 0.000000126 -0.000000425 -0.000000252 17 6 -0.000000055 0.000001244 0.000000062 18 6 0.000000025 -0.000000830 -0.000000725 19 6 0.000000020 -0.000000209 -0.000000356 20 6 -0.000000056 0.000001413 -0.000000052 21 6 0.000000217 -0.000001114 0.000001891 22 6 0.000000087 -0.000001527 -0.000000828 23 6 -0.000000031 0.000000661 -0.000000160 24 6 -0.000000003 -0.000000338 -0.000000482 25 6 0.000000105 0.000000265 0.000002537 26 6 0.000000146 -0.000000793 -0.000000565 27 6 -0.000000052 0.000000539 -0.000000166 28 6 0.000000045 -0.000000378 -0.000000430 29 6 0.000000036 0.000000863 0.000000121 30 6 0.000000039 0.000000412 -0.000000060 31 6 -0.000000192 0.000000778 0.000000302 32 1 0.000000020 -0.000000684 -0.000001244 33 1 -0.000000008 -0.000000753 0.000000851 34 1 0.000000033 -0.000001317 0.000000367 35 1 -0.000000055 0.000001101 -0.000001375 36 1 -0.000000040 0.000000876 -0.000001660 37 1 -0.000000018 0.000000362 -0.000002265 38 1 -0.000000036 0.000000900 0.000000850 39 1 -0.000000054 0.000001728 0.000000193 40 1 0.000000045 -0.000000720 -0.000000510 41 1 -0.000000138 0.000002065 0.000000068 42 1 0.000000004 -0.000001541 0.000001617 43 1 0.000000136 -0.000002147 -0.000000943 44 1 -0.000000038 0.000000816 0.000003130 45 1 0.000000083 -0.000001447 -0.000000917 46 1 -0.000000049 0.000000844 -0.000000010 47 1 0.000000017 -0.000000791 -0.000000509 48 1 -0.000000109 0.000001519 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000000865 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 0.000000101 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= -3.41D-11 DEPred=-5.81D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.83390710D-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= 3.16376080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82996 0.00000 0.00000 0.00001 0.00001 -2.82995 D6 -0.74461 -0.00000 0.00000 0.00002 0.00002 -0.74460 D7 1.37090 -0.00000 0.00000 0.00001 0.00001 1.37092 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01153 0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03266 -0.00000 0.00000 -0.00001 -0.00001 -1.03268 D11 1.05084 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0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.944404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717601 2.594869 2 9 0 -3.548883 -0.960064 1.777147 3 9 0 -6.994219 -0.946758 -1.385125 4 8 0 -0.814729 0.224315 -1.276504 5 7 0 -2.100890 2.015146 0.698646 6 7 0 1.550641 -1.061472 0.252433 7 7 0 -1.835299 2.723423 -0.423126 8 7 0 -3.641099 3.568939 0.632034 9 7 0 8.615196 1.016043 -1.665440 10 6 0 -1.510278 -0.227874 -0.142806 11 6 0 -0.881168 -1.590440 0.278642 12 6 0 -1.349929 0.812072 0.993763 13 6 0 -2.997592 -0.431983 -0.467430 14 6 0 -0.814178 -2.562931 -0.903282 15 6 0 0.483996 -1.421576 0.894143 16 6 0 -3.942757 -0.784153 0.493866 17 6 0 -3.470352 -0.264279 -1.768845 18 6 0 2.651109 -0.991329 1.079927 19 6 0 -5.287147 -0.962659 0.219553 20 6 0 -4.810682 -0.433993 -2.097297 21 6 0 -3.184561 2.525714 1.303042 22 6 0 2.406356 -1.310045 2.386947 23 6 0 -5.698078 -0.780104 -1.091663 24 6 0 3.944751 -0.575512 0.504435 25 6 0 -2.785547 3.642714 -0.415877 26 6 0 5.143234 -0.716538 1.213983 27 6 0 3.977269 -0.024067 -0.781759 28 6 0 6.345933 -0.307028 0.661186 29 6 0 5.175251 0.386853 -1.344813 30 6 0 6.365632 0.248602 -0.623065 31 6 0 7.609858 0.672978 -1.200407 32 1 0 -1.538171 -2.008881 1.046698 33 1 0 -0.293300 1.071676 1.084138 34 1 0 -1.708880 0.423949 1.946042 35 1 0 -0.148196 -2.172069 -1.673112 36 1 0 -1.807155 -2.710115 -1.334744 37 1 0 -0.434982 -3.531418 -0.568726 38 1 0 -0.996044 1.174834 -1.371524 39 1 0 -2.754129 -0.000353 -2.537214 40 1 0 -5.985246 -1.232236 1.001564 41 1 0 -5.166320 -0.301458 -3.111705 42 1 0 -3.592560 2.113102 2.214388 43 1 0 3.089862 -1.315489 3.222837 44 1 0 -2.856043 4.391348 -1.191446 45 1 0 5.145772 -1.161721 2.202973 46 1 0 3.049067 0.078156 -1.331579 47 1 0 7.270707 -0.420665 1.215322 48 1 0 5.193829 0.815761 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742510 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066110 3.480190 6.087664 2.960153 0.000000 6 N 2.560480 5.323550 8.701115 3.096106 4.795661 7 N 5.960098 4.620135 6.403915 2.831140 1.352985 8 N 7.148118 4.672435 5.975271 4.776755 2.188824 9 N 9.352004 12.795359 15.734834 9.471092 11.019148 10 C 3.850975 2.894517 5.668665 1.404825 2.467389 11 C 2.836695 3.124035 6.368033 2.390864 3.829410 12 C 3.657731 2.930793 6.372645 2.405412 1.448594 13 C 5.008648 2.370848 4.132818 2.418723 2.855215 14 C 3.924684 4.151204 6.406021 2.812123 5.018027 15 C 1.746907 4.154130 7.832255 3.017839 4.304755 16 C 5.227050 1.353844 3.587265 3.733065 3.357154 17 C 6.243283 3.614462 3.609800 2.744715 3.627633 18 C 2.535912 6.239150 9.955442 4.363781 5.636112 19 C 6.532834 2.334025 2.342934 4.863088 4.387379 20 C 7.389349 4.108552 2.353286 4.132156 4.599843 21 C 5.930219 3.536686 5.813587 4.191252 1.341758 22 C 1.716892 5.996600 10.135646 5.113757 5.850002 23 C 7.487797 3.589080 1.339357 4.989000 4.894731 24 C 3.983820 7.610665 11.107175 5.144328 6.580198 25 C 7.092857 5.155346 6.302032 4.038595 2.088036 26 C 4.711250 8.713745 12.414755 6.525722 7.759189 27 C 4.967388 8.004189 11.026738 4.823868 6.579818 28 C 6.084898 9.978938 13.511340 7.437207 8.760292 29 C 6.286411 9.363297 12.242392 5.992574 7.731061 30 C 6.763060 10.272268 13.434852 7.210073 8.749263 31 C 8.194839 11.664053 14.694786 8.436868 9.985311 32 H 2.779297 2.382548 6.067152 3.302696 4.078062 33 H 3.339774 3.899621 7.421163 2.561745 2.075120 34 H 3.325797 2.308598 6.396118 3.350248 2.059509 35 H 4.385401 4.993787 6.960772 2.518774 5.193363 36 H 4.793110 3.972425 5.478832 3.098255 5.152577 37 H 3.834856 4.670263 7.097222 3.840663 5.928395 38 H 5.210809 4.581364 6.362346 0.972311 2.492472 39 H 6.448022 4.490700 4.494592 2.324035 3.867784 40 H 6.939640 2.571278 2.606878 5.834842 5.072028 41 H 8.342159 5.191410 2.595902 4.751920 5.411312 42 H 5.804338 3.104422 5.821556 4.844604 2.128884 43 H 2.454333 6.803623 11.093150 6.153121 6.663977 44 H 8.041776 6.158748 6.757025 4.640944 3.128744 45 H 4.446548 8.707412 12.660966 7.039561 8.054167 46 H 4.890841 7.367159 10.095589 3.866952 5.864794 47 H 6.788565 10.847586 14.509556 8.485250 9.696750 48 H 7.106884 9.825581 12.351817 6.130601 7.992918 6 7 8 9 10 6 N 0.000000 7 N 5.123124 0.000000 8 N 6.966991 2.255920 0.000000 9 N 7.609352 10.661676 12.728410 0.000000 10 C 3.196924 2.982344 4.422281 10.314599 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531720 2.428255 3.602863 10.315846 1.548867 13 C 4.647676 3.362956 4.198845 11.763879 1.535951 14 C 3.030252 5.405440 6.924486 10.114496 2.552522 15 C 1.295839 4.929031 6.479996 8.866220 2.545057 16 C 5.505690 4.193488 4.365718 12.868779 2.575219 17 C 5.470965 3.662065 4.526249 12.153616 2.547002 18 C 1.378657 6.015513 7.783863 6.865633 4.403984 19 C 6.838582 5.090727 4.838905 14.168402 3.864707 20 C 6.810389 4.650272 4.984038 13.510858 3.841248 21 C 6.032729 2.199831 1.321740 12.260720 3.532131 22 C 2.313047 6.492843 7.965922 7.770600 4.786519 23 C 7.377648 5.257633 5.110427 14.436938 4.329314 24 C 2.455896 6.719548 8.645107 5.390219 5.504282 25 C 6.432615 1.322165 1.354817 11.765957 4.084401 26 C 3.735007 7.950684 9.791245 4.831918 6.808002 27 C 2.834481 6.439197 8.540962 4.834572 5.528378 28 C 4.871456 8.791582 10.712832 3.509025 7.897640 29 C 4.217421 7.446938 9.579229 3.511680 6.820485 30 C 5.066253 8.568546 10.617654 2.595390 7.904912 31 C 6.467856 9.696364 11.761311 1.159592 9.225342 32 H 3.327041 4.964209 5.975477 10.936029 2.141888 33 H 2.939758 2.716224 4.201009 9.323335 2.162235 34 H 3.962230 3.304016 3.918042 10.953535 2.197181 35 H 2.797713 5.326783 7.104452 9.325297 2.824357 36 H 4.063490 5.509553 6.830672 11.073347 2.769543 37 H 3.273781 6.411328 7.882644 10.187635 3.500153 38 H 3.758178 2.000484 4.091735 9.617044 1.934366 39 H 5.238239 3.568273 4.854965 11.447908 2.707789 40 H 7.574955 5.907541 5.355638 15.011348 4.726908 41 H 7.550670 5.241570 5.596593 13.919686 4.710246 42 H 6.354503 3.227528 2.150735 12.856357 3.920769 43 H 3.355150 7.339146 8.710668 7.736964 5.802737 44 H 7.157995 2.101002 2.148895 11.966899 4.924220 45 H 4.091408 8.409880 10.102282 5.634197 7.118831 46 H 2.460310 5.628477 7.797414 5.654457 4.721701 47 H 5.835833 9.771855 11.632913 3.488634 8.887484 48 H 4.849655 7.531495 9.719608 3.493038 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529338 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173287 3.085545 1.393359 3.860581 4.490286 17 C 3.557356 3.645096 1.394742 3.617771 4.905885 18 C 3.671235 4.389531 5.883452 4.290835 2.217207 19 C 4.450871 4.387569 2.448597 4.881505 5.828531 20 C 4.735350 4.804596 2.437983 4.682958 6.160978 21 C 4.826773 2.529446 3.452173 6.031657 5.404314 22 C 3.915530 4.533653 6.174230 4.771495 2.436466 23 C 5.073165 5.078427 2.793470 5.202542 6.524795 24 C 4.936654 5.495314 7.011509 5.345924 3.583926 25 C 5.612033 3.472841 4.080536 6.529463 6.168719 26 C 6.158895 6.674302 8.317522 6.586557 4.723121 27 C 5.213672 5.677204 6.993846 5.423887 4.118815 28 C 7.350134 7.783912 9.412271 7.668366 5.971498 29 C 6.574611 6.944619 8.260488 6.690997 5.503746 30 C 7.530688 7.903260 9.389217 7.715757 6.299608 31 C 8.911126 9.225590 10.690004 9.029051 7.717007 32 H 1.093918 2.827722 2.628518 2.152571 2.111246 33 H 2.842758 1.091800 3.461438 4.175108 2.618510 34 H 2.742825 1.089183 2.866749 4.223813 3.053057 35 H 2.164460 4.178694 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022901 1.092559 2.726892 38 H 3.222264 2.418970 2.721294 3.771367 3.750348 39 H 3.737032 3.885822 2.128282 3.605545 4.927428 40 H 5.167450 5.066104 3.424094 5.669139 6.472903 41 H 5.614130 5.714863 3.422368 5.378897 7.016235 42 H 4.981464 2.865658 3.744809 6.269335 5.554755 43 H 4.951057 5.404353 7.173267 5.815712 3.496371 44 H 6.468623 4.455866 4.879422 7.253568 7.021085 45 H 6.341203 6.895809 8.601044 6.865363 4.848991 46 H 4.563307 5.029614 6.129363 4.699302 3.712496 47 H 8.288475 8.711148 10.405276 8.628045 6.867636 48 H 7.039483 7.344171 8.494936 7.041077 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790904 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129188 2.423695 0.000000 21 C 3.490679 4.159594 6.817214 4.214684 4.792331 22 C 6.646168 7.273233 1.367401 8.000516 8.541753 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890274 7.761986 1.475671 9.244403 9.134913 25 C 4.665181 4.190951 7.298562 5.279322 4.852616 26 C 9.114734 9.126646 2.510811 10.480569 10.494039 27 C 8.058024 7.516588 2.481969 9.365521 8.895322 28 C 10.301106 10.112682 3.780918 11.659908 11.493276 29 C 9.374971 8.680452 3.761655 10.664437 10.047830 30 C 10.420029 9.915767 4.270280 11.745826 11.293772 31 C 11.766762 11.134299 5.706052 13.077627 12.501984 32 H 2.754563 3.834611 4.311216 3.979142 4.803572 33 H 4.136552 4.474142 3.595212 5.461185 5.726718 34 H 2.925497 4.168552 4.665047 4.208022 5.167768 35 H 4.584844 3.832172 4.099937 5.608357 4.993957 36 H 3.407923 2.989445 5.353595 4.192825 3.844918 37 H 4.580508 4.618220 4.323664 5.546477 5.574704 38 H 4.000053 2.889829 4.899346 5.051135 4.203157 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897072 3.398392 1.083083 42 H 3.387760 4.640368 7.064552 4.038725 5.153847 43 H 7.562231 8.310135 2.211255 8.906093 9.565535 44 H 5.550408 4.731345 8.028765 6.047031 5.284420 45 H 9.255537 9.529865 2.741097 10.621647 10.869815 46 H 7.277461 6.543034 2.667870 8.542938 7.913550 47 H 11.242527 11.148994 4.656681 12.608927 12.527314 48 H 9.698943 8.749920 4.629152 10.934650 10.085196 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 4.793830 8.835350 0.000000 24 C 7.815528 2.539695 9.776172 0.000000 25 C 2.088440 7.703343 5.338618 7.996082 0.000000 26 C 8.937131 3.036215 11.083956 1.399896 9.193753 27 C 7.882867 3.763271 9.709787 1.399801 7.701612 28 C 9.963269 4.416397 12.180085 2.421224 10.007220 29 C 9.026202 4.946947 10.938700 2.420743 8.650888 30 C 10.005064 5.212046 12.116555 2.794831 9.762531 31 C 11.234739 6.624041 13.387473 4.230629 10.839708 32 H 4.831031 4.224208 4.836042 5.693069 5.969556 33 H 3.243691 3.828583 6.113495 4.583707 3.882212 34 H 2.647357 4.487348 5.156655 5.919519 4.135012 35 H 6.336100 4.873695 5.751246 4.903358 6.507531 36 H 6.022380 5.793518 4.350093 6.404962 6.493073 37 H 6.910322 4.663014 5.961826 5.391764 7.550940 38 H 3.710497 5.645976 5.099924 5.567260 3.194686 39 H 4.616692 7.252121 3.371122 7.379528 4.215803 40 H 4.696478 8.505546 2.160668 9.964099 6.001029 41 H 5.604485 9.412642 2.142998 9.806283 5.337795 42 H 1.080399 6.909030 4.871736 8.183132 3.147900 43 H 7.603213 1.079780 9.804562 2.944166 8.505554 44 H 3.132249 8.544216 5.901782 8.590490 1.080246 45 H 9.154316 2.749591 11.339724 2.161278 9.635704 46 H 7.196520 4.020897 8.792424 2.144873 6.898356 47 H 10.862849 5.081891 13.177282 3.404603 10.968141 48 H 9.294913 5.885240 11.078788 3.404178 8.681334 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435798 32 H 6.807299 6.140262 8.074901 7.518571 8.387756 33 H 5.724550 4.787482 6.794051 6.022777 6.923393 34 H 6.984847 6.322492 8.189334 7.630359 8.475187 35 H 6.201058 4.735809 7.148499 5.915654 7.027959 36 H 7.666698 6.401578 8.731060 7.638410 8.720948 37 H 6.497546 5.640466 7.608560 6.886936 7.780737 38 H 6.924801 5.149663 7.760956 6.221456 7.457370 39 H 8.772271 6.956573 9.650645 8.027878 9.321802 40 H 11.142447 10.192723 12.370523 11.518838 12.544978 41 H 11.187974 9.439852 12.114731 10.513980 11.810242 42 H 9.236979 8.417048 10.346164 9.618855 10.521078 43 H 2.934378 4.300239 4.263924 5.301910 5.288479 44 H 9.791069 8.146035 10.496825 8.975589 10.125448 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236383 3.322791 0.000000 34 H 9.838751 2.599351 1.779409 0.000000 35 H 8.276784 3.058763 4.259738 4.719462 0.000000 36 H 10.007172 2.497068 4.737583 4.538234 1.776550 37 H 9.099199 2.478858 4.892904 4.857139 1.774753 38 H 8.622220 4.034568 2.556319 3.475372 3.465769 39 H 10.471516 4.284526 4.507673 4.623004 3.500558 40 H 13.903430 4.514608 6.141097 4.682125 6.489093 41 H 12.955049 5.776770 6.575478 6.169353 5.545295 42 H 11.799531 4.751290 3.639663 2.544307 6.733423 43 H 6.629438 5.160918 4.660299 5.261538 5.932038 44 H 11.106819 6.907171 4.771389 5.186528 7.116381 45 H 4.584848 6.835916 5.985262 7.040356 6.638595 46 H 4.601285 5.572673 4.241956 5.787956 3.924621 47 H 2.673355 8.952497 7.710934 9.048774 8.151724 48 H 2.675251 8.047999 6.473094 8.134725 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807087 0.000000 39 H 3.112154 4.660666 2.414697 0.000000 40 H 5.009880 6.209466 6.026414 4.947787 0.000000 41 H 4.499245 6.267770 4.753827 2.497873 4.296042 42 H 6.248794 7.041067 4.525594 5.267578 4.288027 43 H 6.833543 5.631237 6.633588 8.310235 9.343370 44 H 7.179936 8.307800 3.719945 4.594400 6.798963 45 H 7.953374 6.666528 7.480536 9.285827 11.195888 46 H 5.599764 5.074404 4.191327 5.927631 9.422287 47 H 9.703196 8.499251 8.807756 10.712401 13.282493 48 H 7.902958 7.329394 6.275509 7.992175 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055913 0.000000 43 H 10.455584 7.578059 0.000000 44 H 5.572001 4.163240 9.349208 0.000000 45 H 11.632932 9.331830 2.300116 10.314442 0.000000 46 H 8.414603 7.799109 4.763047 7.313932 4.292612 47 H 13.168790 11.199495 4.723377 11.467305 2.457634 48 H 10.448728 9.981434 6.318034 8.882858 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7528818575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107076363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3339 2935. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000001750 -0.000001209 2 9 0.000000019 -0.000001217 -0.000000373 3 9 0.000000009 0.000000855 -0.000000257 4 8 0.000000074 0.000000717 0.000000352 5 7 -0.000000014 -0.000000431 0.000001760 6 7 0.000000141 -0.000000190 -0.000000718 7 7 -0.000000056 0.000000223 0.000001644 8 7 0.000000175 -0.000000773 0.000002636 9 7 -0.000000086 0.000001059 0.000000416 10 6 0.000000048 -0.000000025 -0.000000206 11 6 0.000000045 -0.000000116 -0.000001076 12 6 0.000000147 -0.000000717 0.000000699 13 6 -0.000000040 0.000000324 -0.000000177 14 6 -0.000000043 0.000000561 -0.000001638 15 6 -0.000000076 -0.000000585 -0.000000641 16 6 -0.000000131 -0.000000376 -0.000000250 17 6 -0.000000076 0.000001136 0.000000047 18 6 0.000000067 -0.000000673 -0.000000714 19 6 0.000000091 -0.000000153 -0.000000319 20 6 -0.000000143 0.000001330 0.000000015 21 6 -0.000000088 -0.000000683 0.000001860 22 6 0.000000115 -0.000001624 -0.000000946 23 6 -0.000000073 0.000000755 -0.000000338 24 6 0.000000075 -0.000000353 -0.000000459 25 6 -0.000000122 0.000000525 0.000002726 26 6 -0.000000026 -0.000000790 -0.000000657 27 6 -0.000000031 0.000000521 -0.000000103 28 6 -0.000000054 -0.000000529 -0.000000267 29 6 -0.000000182 0.000000885 0.000000096 30 6 -0.000000062 0.000000411 -0.000000070 31 6 0.000000130 0.000000924 0.000000127 32 1 0.000000101 -0.000000699 -0.000001228 33 1 0.000000084 -0.000000698 0.000000801 34 1 0.000000070 -0.000001346 0.000000430 35 1 -0.000000067 0.000001114 -0.000001370 36 1 -0.000000058 0.000000874 -0.000001678 37 1 -0.000000020 0.000000365 -0.000002269 38 1 -0.000000077 0.000000910 0.000000972 39 1 -0.000000150 0.000001601 0.000000160 40 1 0.000000029 -0.000000690 -0.000000527 41 1 -0.000000118 0.000002020 0.000000082 42 1 0.000000155 -0.000001452 0.000001559 43 1 0.000000151 -0.000002164 -0.000000940 44 1 -0.000000058 0.000000744 0.000003085 45 1 0.000000092 -0.000001479 -0.000000913 46 1 -0.000000053 0.000000901 -0.000000004 47 1 0.000000106 -0.000000819 -0.000000500 48 1 -0.000000088 0.000001578 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 RMS 0.000000864 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 0.000000069 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=-2.94D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.31313060D-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= 3.16376079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -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 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.509322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717599 2.594865 2 9 0 -3.548885 -0.960041 1.777150 3 9 0 -6.994217 -0.946777 -1.385126 4 8 0 -0.814730 0.224323 -1.276507 5 7 0 -2.100894 2.015152 0.698648 6 7 0 1.550642 -1.061465 0.252432 7 7 0 -1.835318 2.723426 -0.423129 8 7 0 -3.641108 3.568939 0.632050 9 7 0 8.615206 1.016025 -1.665436 10 6 0 -1.510278 -0.227868 -0.142809 11 6 0 -0.881167 -1.590432 0.278639 12 6 0 -1.349927 0.812079 0.993760 13 6 0 -2.997593 -0.431979 -0.467432 14 6 0 -0.814175 -2.562923 -0.903287 15 6 0 0.483996 -1.421569 0.894141 16 6 0 -3.942758 -0.784142 0.493867 17 6 0 -3.470352 -0.264292 -1.768849 18 6 0 2.651110 -0.991325 1.079926 19 6 0 -5.287148 -0.962655 0.219554 20 6 0 -4.810681 -0.434013 -2.097301 21 6 0 -3.184560 2.525717 1.303054 22 6 0 2.406356 -1.310045 2.386945 23 6 0 -5.698077 -0.780115 -1.091664 24 6 0 3.944753 -0.575511 0.504435 25 6 0 -2.785568 3.642716 -0.415870 26 6 0 5.143236 -0.716546 1.213982 27 6 0 3.977273 -0.024061 -0.781756 28 6 0 6.345936 -0.307040 0.661186 29 6 0 5.175257 0.386856 -1.344809 30 6 0 6.365638 0.248595 -0.623062 31 6 0 7.609866 0.672967 -1.200403 32 1 0 -1.538171 -2.008875 1.046694 33 1 0 -0.293298 1.071687 1.084128 34 1 0 -1.708871 0.423955 1.946041 35 1 0 -0.148194 -2.172060 -1.673116 36 1 0 -1.807153 -2.710107 -1.334749 37 1 0 -0.434980 -3.531410 -0.568730 38 1 0 -0.996053 1.174839 -1.371529 39 1 0 -2.754129 -0.000373 -2.537220 40 1 0 -5.985246 -1.232225 1.001567 41 1 0 -5.166318 -0.301491 -3.111711 42 1 0 -3.592547 2.113106 2.214406 43 1 0 3.089863 -1.315493 3.222835 44 1 0 -2.856075 4.391348 -1.191441 45 1 0 5.145772 -1.161734 2.202969 46 1 0 3.049072 0.078170 -1.331575 47 1 0 7.270711 -0.420685 1.215321 48 1 0 5.193837 0.815769 -2.340308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742504 4.676589 0.000000 4 O 4.605628 4.266514 6.290416 0.000000 5 N 5.066112 3.480174 6.087672 2.960156 0.000000 6 N 2.560480 5.323554 8.701114 3.096109 4.795665 7 N 5.960107 4.620116 6.403911 2.831143 1.352985 8 N 7.148116 4.672410 5.975285 4.776763 2.188824 9 N 9.352004 12.795364 15.734843 9.471101 11.019163 10 C 3.850977 2.894518 5.668666 1.404825 2.467390 11 C 2.836695 3.124044 6.368029 2.390863 3.829410 12 C 3.657733 2.930789 6.372651 2.405411 1.448595 13 C 5.008647 2.370848 4.132818 2.418724 2.855216 14 C 3.924682 4.151218 6.406014 2.812123 5.018028 15 C 1.746906 4.154136 7.832252 3.017840 4.304756 16 C 5.227050 1.353844 3.587265 3.733066 3.357148 17 C 6.243280 3.614462 3.609800 2.744717 3.627646 18 C 2.535912 6.239153 9.955441 4.363785 5.636117 19 C 6.532832 2.334024 2.342933 4.863089 4.387376 20 C 7.389344 4.108552 2.353285 4.132158 4.599856 21 C 5.930215 3.536666 5.813606 4.191258 1.341758 22 C 1.716892 5.996603 10.135643 5.113762 5.850007 23 C 7.487793 3.589080 1.339357 4.989002 4.894738 24 C 3.983820 7.610669 11.107176 5.144334 6.580206 25 C 7.092862 5.155323 6.302034 4.038602 2.088036 26 C 4.711249 8.713748 12.414755 6.525728 7.759199 27 C 4.967388 8.004193 11.026743 4.823874 6.579825 28 C 6.084897 9.978942 13.511342 7.437213 8.760304 29 C 6.286412 9.363302 12.242398 5.992581 7.731070 30 C 6.763060 10.272272 13.434857 7.210080 8.749274 31 C 8.194839 11.664058 14.694793 8.436877 9.985325 32 H 2.779296 2.382560 6.067145 3.302696 4.078061 33 H 3.339783 3.899621 7.421168 2.561740 2.075120 34 H 3.325791 2.308597 6.396129 3.350247 2.059509 35 H 4.385400 4.993799 6.960768 2.518773 5.193365 36 H 4.793109 3.972440 5.478824 3.098253 5.152578 37 H 3.834853 4.670279 7.097213 3.840662 5.928395 38 H 5.210815 4.581358 6.362344 0.972311 2.492475 39 H 6.448018 4.490700 4.494591 2.324039 3.867803 40 H 6.939639 2.571278 2.606877 5.834843 5.072022 41 H 8.342153 5.191410 2.595902 4.751923 5.411330 42 H 5.804327 3.104405 5.821587 4.844610 2.128883 43 H 2.454333 6.803626 11.093148 6.153126 6.663983 44 H 8.041784 6.158723 6.757020 4.640951 3.128745 45 H 4.446546 8.707414 12.660963 7.039566 8.054177 46 H 4.890842 7.367163 10.095595 3.866957 5.864798 47 H 6.788564 10.847590 14.509558 8.485257 9.696764 48 H 7.106885 9.825586 12.351826 6.130608 7.992926 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966995 2.255919 0.000000 9 N 7.609352 10.661707 12.728435 0.000000 10 C 3.196926 2.982342 4.422283 10.314606 0.000000 11 C 2.488813 4.473506 5.861851 10.037637 1.558840 12 C 3.531719 2.428256 3.602863 10.315852 1.548867 13 C 4.647677 3.362950 4.198848 11.763887 1.535951 14 C 3.030252 5.405439 6.924489 10.114494 2.552522 15 C 1.295839 4.929037 6.479996 8.866221 2.545058 16 C 5.505692 4.193474 4.365708 12.868786 2.575219 17 C 5.470964 3.662070 4.526271 12.153626 2.547002 18 C 1.378657 6.015529 7.783869 6.865633 4.403987 19 C 6.838583 5.090714 4.838899 14.168409 3.864707 20 C 6.810387 4.650275 4.984063 13.510868 3.841248 21 C 6.032729 2.199831 1.321740 12.260734 3.532134 22 C 2.313047 6.492858 7.965925 7.770599 4.786521 23 C 7.377648 5.257628 5.110439 14.436946 4.329314 24 C 2.455896 6.719568 8.645117 5.390219 5.504285 25 C 6.432625 1.322165 1.354816 11.765992 4.084402 26 C 3.735007 7.950708 9.791258 4.831918 6.808005 27 C 2.834482 6.439216 8.540973 4.834573 5.528382 28 C 4.871456 8.791609 10.712848 3.509025 7.897644 29 C 4.217422 7.446960 9.579244 3.511681 6.820490 30 C 5.066254 8.568573 10.617672 2.595390 7.904917 31 C 6.467857 9.696393 11.761333 1.159592 9.225348 32 H 3.327041 4.964207 5.975474 10.936029 2.141887 33 H 2.939757 2.716227 4.201009 9.323339 2.162234 34 H 3.962223 3.304017 3.918041 10.953533 2.197181 35 H 2.797713 5.326785 7.104457 9.325295 2.824358 36 H 4.063490 5.509549 6.830675 11.073345 2.769543 37 H 3.273780 6.411328 7.882645 10.187630 3.500153 38 H 3.758186 2.000487 4.091743 9.617063 1.934365 39 H 5.238237 3.568288 4.854997 11.447919 2.707789 40 H 7.574957 5.907525 5.355624 15.011354 4.726909 41 H 7.550667 5.241580 5.596628 13.919697 4.710247 42 H 6.354498 3.227528 2.150735 12.856361 3.920773 43 H 3.355149 7.339164 8.710672 7.736963 5.802740 44 H 7.158009 2.101002 2.148895 11.966945 4.924221 45 H 4.091407 8.409904 10.102293 5.634196 7.118834 46 H 2.460312 5.628492 7.797423 5.654458 4.721705 47 H 5.835832 9.771884 11.632931 3.488634 8.887489 48 H 4.849656 7.531517 9.719625 3.493039 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173290 3.085545 1.393360 3.860587 4.490288 17 C 3.557349 3.645104 1.394742 3.617759 4.905882 18 C 3.671235 4.389531 5.883454 4.290833 2.217207 19 C 4.450872 4.387571 2.448597 4.881507 5.828531 20 C 4.735343 4.804604 2.437983 4.682946 6.160974 21 C 4.826773 2.529446 3.452180 6.031660 5.404311 22 C 3.915530 4.533656 6.174231 4.771493 2.436466 23 C 5.073162 5.078433 2.793471 5.202537 6.524792 24 C 4.936654 5.495315 7.011512 5.345923 3.583926 25 C 5.612034 3.472841 4.080533 6.529465 6.168724 26 C 6.158894 6.674306 8.317525 6.586553 4.723121 27 C 5.213674 5.677204 6.993851 5.423889 4.118816 28 C 7.350133 7.783916 9.412276 7.668363 5.971498 29 C 6.574612 6.944620 8.260494 6.690997 5.503747 30 C 7.530688 7.903263 9.389222 7.715755 6.299608 31 C 8.911127 9.225594 10.690011 9.029049 7.717008 32 H 1.093918 2.827723 2.628515 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175107 2.618512 34 H 2.742823 1.089183 2.866754 4.223812 3.053050 35 H 2.164460 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726892 38 H 3.222263 2.418970 2.721290 3.771366 3.750352 39 H 3.737022 3.885831 2.128282 3.605526 4.927423 40 H 5.167452 5.066106 3.424095 5.669144 6.472904 41 H 5.614121 5.714872 3.422368 5.378881 7.016229 42 H 4.981463 2.865658 3.744821 6.269338 5.554749 43 H 4.951057 5.404357 7.173269 5.815710 3.496371 44 H 6.468624 4.455867 4.879416 7.253570 7.021092 45 H 6.341200 6.895813 8.601045 6.865357 4.848990 46 H 4.563310 5.029612 6.129368 4.699306 3.712498 47 H 8.288473 8.711153 10.405280 8.628040 6.867636 48 H 7.039485 7.344172 8.494943 7.041079 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790905 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129187 2.423695 0.000000 21 C 3.490676 4.159617 6.817214 4.214687 4.792357 22 C 6.646169 7.273233 1.367401 8.000516 8.541751 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761988 1.475671 9.244406 9.134915 25 C 4.665167 4.190965 7.298576 5.279309 4.852629 26 C 9.114736 9.126648 2.510810 10.480570 10.494040 27 C 8.058029 7.516593 2.481969 9.365525 8.895327 28 C 10.301110 10.112686 3.780917 11.659911 11.493280 29 C 9.374976 8.680459 3.761655 10.664442 10.047837 30 C 10.420034 9.915774 4.270280 11.745830 11.293778 31 C 11.766768 11.134308 5.706052 13.077633 12.501992 32 H 2.754565 3.834602 4.311215 3.979141 4.803563 33 H 4.136553 4.474146 3.595216 5.461187 5.726724 34 H 2.925502 4.168561 4.665040 4.208029 5.167780 35 H 4.584850 3.832164 4.099936 5.608360 4.993949 36 H 3.407930 2.989430 5.353594 4.192829 3.844902 37 H 4.580513 4.618207 4.323661 5.546479 5.574689 38 H 4.000048 2.889830 4.899357 5.051131 4.203158 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640070 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387765 4.640395 7.064545 4.038738 5.153880 43 H 7.562233 8.310135 2.211255 8.906093 9.565534 44 H 5.550391 4.731355 8.028783 6.047013 5.284427 45 H 9.255538 9.529865 2.741096 10.621647 10.869814 46 H 7.277466 6.543040 2.667870 8.542943 7.913556 47 H 11.242530 11.148998 4.656681 12.608929 12.527317 48 H 9.698950 8.749929 4.629152 10.934657 10.085206 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793847 8.835348 0.000000 24 C 7.815531 2.539695 9.776174 0.000000 25 C 2.088440 7.703356 5.338618 7.996101 0.000000 26 C 8.937135 3.036214 11.083957 1.399895 9.193776 27 C 7.882871 3.763270 9.709792 1.399801 7.701632 28 C 9.963276 4.416396 12.180088 2.421224 10.007247 29 C 9.026209 4.946946 10.938707 2.420743 8.650913 30 C 10.005073 5.212045 12.116561 2.794831 9.762559 31 C 11.234750 6.624041 13.387480 4.230629 10.839739 32 H 4.831029 4.224207 4.836036 5.693069 5.969553 33 H 3.243690 3.828592 6.113499 4.583709 3.882215 34 H 2.647356 4.487342 5.156666 5.919512 4.135012 35 H 6.336104 4.873693 5.751243 4.903357 6.507536 36 H 6.022384 5.793517 4.350087 6.404961 6.493073 37 H 6.910323 4.663011 5.961818 5.391761 7.550941 38 H 3.710503 5.645986 5.099922 5.567274 3.194693 39 H 4.616721 7.252120 3.371122 7.379531 4.215829 40 H 4.696474 8.505546 2.160668 9.964101 6.001010 41 H 5.604518 9.412640 2.142998 9.806284 5.337817 42 H 1.080399 6.909021 4.871763 8.183127 3.147900 43 H 7.603212 1.079780 9.804561 2.944166 8.505569 44 H 3.132250 8.544232 5.901776 8.590515 1.080246 45 H 9.154320 2.749590 11.339722 2.161278 9.635726 46 H 7.196522 4.020898 8.792430 2.144873 6.898371 47 H 10.862857 5.081891 13.177284 3.404603 10.968170 48 H 9.294920 5.885240 11.078797 3.404178 8.681359 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724556 4.787480 6.794057 6.022776 6.923396 34 H 6.984842 6.322486 8.189330 7.630353 8.475183 35 H 6.201055 4.735810 7.148496 5.915655 7.027957 36 H 7.666695 6.401580 8.731057 7.638411 8.720947 37 H 6.497539 5.640466 7.608553 6.886935 7.780732 38 H 6.924815 5.149676 7.760973 6.221471 7.457387 39 H 8.772274 6.956578 9.650650 8.027886 9.321809 40 H 11.142448 10.192727 12.370525 11.518843 12.544982 41 H 11.187975 9.439857 12.114734 10.513988 11.810248 42 H 9.236974 8.417045 10.346161 9.618854 10.521078 43 H 2.934377 4.300238 4.263923 5.301909 5.288478 44 H 9.791099 8.146061 10.496861 8.975621 10.125485 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236387 3.322795 0.000000 34 H 9.838748 2.599351 1.779409 0.000000 35 H 8.276782 3.058763 4.259735 4.719460 0.000000 36 H 10.007171 2.497068 4.737582 4.538236 1.776550 37 H 9.099194 2.478859 4.892905 4.857138 1.774753 38 H 8.622238 4.034567 2.556316 3.475372 3.465769 39 H 10.471526 4.284516 4.507678 4.623013 3.500542 40 H 13.903435 4.514610 6.141099 4.682131 6.489098 41 H 12.955058 5.776759 6.575485 6.169365 5.545282 42 H 11.799533 4.751288 3.639660 2.544305 6.733427 43 H 6.629437 5.160917 4.660309 5.261533 5.932036 44 H 11.106861 6.907168 4.771392 5.186528 7.116386 45 H 4.584848 6.835913 5.985271 7.040352 6.638590 46 H 4.601286 5.572675 4.241949 5.787949 3.924626 47 H 2.673354 8.952495 7.710941 9.048771 8.151719 48 H 2.675252 8.048000 6.473091 8.134720 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807086 0.000000 39 H 3.112131 4.660647 2.414703 0.000000 40 H 5.009888 6.209472 6.026408 4.947787 0.000000 41 H 4.499224 6.267750 4.753829 2.497872 4.296041 42 H 6.248802 7.041068 4.525600 5.267608 4.288033 43 H 6.833541 5.631232 6.633600 8.310236 9.343370 44 H 7.179933 8.307802 3.719952 4.594424 6.798939 45 H 7.953368 6.666519 7.480550 9.285828 11.195888 46 H 5.599769 5.074408 4.191338 5.927637 9.422292 47 H 9.703191 8.499242 8.807773 10.712406 13.282495 48 H 7.902961 7.329395 6.275524 7.992185 11.846278 41 42 43 44 45 41 H 0.000000 42 H 6.055952 0.000000 43 H 10.455582 7.578049 0.000000 44 H 5.572019 4.163240 9.349227 0.000000 45 H 11.632929 9.331824 2.300115 10.314470 0.000000 46 H 8.414609 7.799106 4.763047 7.313953 4.292612 47 H 13.168792 11.199493 4.723376 11.467343 2.457635 48 H 10.448738 9.981435 6.318033 8.882890 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522838814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101096709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000140 -0.000001752 -0.000001073 2 9 0.000000129 -0.000001226 -0.000000457 3 9 -0.000000100 0.000000946 -0.000000286 4 8 -0.000000239 0.000000896 0.000000152 5 7 -0.000000047 -0.000000541 0.000001361 6 7 -0.000000043 -0.000000120 -0.000000687 7 7 0.000000157 0.000000337 0.000002124 8 7 -0.000000011 -0.000000293 0.000002630 9 7 -0.000000133 0.000001152 0.000000404 10 6 0.000000035 0.000000097 0.000000059 11 6 -0.000000026 -0.000000225 -0.000000855 12 6 -0.000000010 -0.000000672 0.000000639 13 6 -0.000000007 0.000000240 -0.000000045 14 6 -0.000000016 0.000000591 -0.000001591 15 6 0.000000090 -0.000000674 -0.000001040 16 6 0.000000126 -0.000000343 -0.000000360 17 6 -0.000000050 0.000001181 0.000000053 18 6 0.000000058 -0.000000817 -0.000000705 19 6 -0.000000026 -0.000000202 -0.000000393 20 6 -0.000000055 0.000001426 -0.000000056 21 6 0.000000058 -0.000000965 0.000001841 22 6 0.000000087 -0.000001542 -0.000000878 23 6 -0.000000032 0.000000618 -0.000000156 24 6 -0.000000017 -0.000000356 -0.000000506 25 6 -0.000000063 0.000000045 0.000002548 26 6 0.000000040 -0.000000807 -0.000000590 27 6 -0.000000056 0.000000464 -0.000000091 28 6 0.000000070 -0.000000454 -0.000000296 29 6 -0.000000145 0.000000899 0.000000045 30 6 -0.000000116 0.000000394 0.000000044 31 6 0.000000193 0.000000823 0.000000106 32 1 -0.000000001 -0.000000730 -0.000001191 33 1 0.000000020 -0.000000758 0.000000798 34 1 0.000000067 -0.000001311 0.000000416 35 1 -0.000000054 0.000001092 -0.000001381 36 1 -0.000000036 0.000000869 -0.000001656 37 1 -0.000000009 0.000000362 -0.000002270 38 1 -0.000000007 0.000000921 0.000000793 39 1 -0.000000054 0.000001750 0.000000195 40 1 0.000000056 -0.000000717 -0.000000503 41 1 -0.000000132 0.000002091 0.000000072 42 1 0.000000029 -0.000001546 0.000001648 43 1 0.000000113 -0.000002132 -0.000000929 44 1 -0.000000037 0.000000783 0.000003136 45 1 0.000000105 -0.000001432 -0.000000928 46 1 -0.000000033 0.000000859 -0.000000006 47 1 0.000000061 -0.000000773 -0.000000508 48 1 -0.000000078 0.000001550 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000000864 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 0.000000082 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= -2.64D-11 DEPred=-9.51D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.15305072D-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= 3.16376079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30118 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 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2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00000 -0.00000 -0.00000 3.13061 D88 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D89 -2.93289 -0.00000 0.00000 -0.00001 -0.00001 -2.93290 D90 0.21054 -0.00000 0.00000 -0.00000 -0.00000 0.21053 D91 0.22428 -0.00000 0.00000 -0.00000 -0.00000 0.22428 D92 -2.91548 -0.00000 0.00000 -0.00000 -0.00000 -2.91548 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D94 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 0.00000 0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 -0.00000 -0.00000 -3.11733 D105 3.13160 0.00000 0.00000 -0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 -0.00000 -0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D116 0.00159 0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.962980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717601 2.594870 2 9 0 -3.548882 -0.960077 1.777145 3 9 0 -6.994221 -0.946748 -1.385123 4 8 0 -0.814728 0.224311 -1.276503 5 7 0 -2.100889 2.015144 0.698645 6 7 0 1.550641 -1.061474 0.252434 7 7 0 -1.835290 2.723421 -0.423125 8 7 0 -3.641094 3.568939 0.632027 9 7 0 8.615193 1.016048 -1.665443 10 6 0 -1.510278 -0.227878 -0.142806 11 6 0 -0.881168 -1.590443 0.278643 12 6 0 -1.349930 0.812068 0.993764 13 6 0 -2.997592 -0.431985 -0.467430 14 6 0 -0.814177 -2.562935 -0.903281 15 6 0 0.483996 -1.421579 0.894144 16 6 0 -3.942757 -0.784159 0.493865 17 6 0 -3.470353 -0.264273 -1.768843 18 6 0 2.651108 -0.991329 1.079928 19 6 0 -5.287148 -0.962663 0.219552 20 6 0 -4.810684 -0.433982 -2.097295 21 6 0 -3.184562 2.525712 1.303036 22 6 0 2.406355 -1.310042 2.386948 23 6 0 -5.698079 -0.780099 -1.091661 24 6 0 3.944750 -0.575512 0.504435 25 6 0 -2.785538 3.642714 -0.415879 26 6 0 5.143233 -0.716533 1.213984 27 6 0 3.977267 -0.024070 -0.781761 28 6 0 6.345932 -0.307022 0.661186 29 6 0 5.175249 0.386851 -1.344815 30 6 0 6.365630 0.248604 -0.623066 31 6 0 7.609856 0.672982 -1.200409 32 1 0 -1.538171 -2.008885 1.046699 33 1 0 -0.293301 1.071671 1.084142 34 1 0 -1.708884 0.423945 1.946042 35 1 0 -0.148196 -2.172073 -1.673111 36 1 0 -1.807155 -2.710118 -1.334743 37 1 0 -0.434983 -3.531422 -0.568724 38 1 0 -0.996039 1.174831 -1.371522 39 1 0 -2.754131 -0.000343 -2.537211 40 1 0 -5.985245 -1.232243 1.001563 41 1 0 -5.166323 -0.301440 -3.111702 42 1 0 -3.592565 2.113100 2.214379 43 1 0 3.089861 -1.315484 3.222839 44 1 0 -2.856029 4.391349 -1.191448 45 1 0 5.145772 -1.161713 2.202975 46 1 0 3.049066 0.078150 -1.331581 47 1 0 7.270706 -0.420656 1.215323 48 1 0 5.193826 0.815757 -2.340316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742512 4.676589 0.000000 4 O 4.605625 4.266514 6.290414 0.000000 5 N 5.066108 3.480199 6.087660 2.960152 0.000000 6 N 2.560480 5.323548 8.701116 3.096105 4.795660 7 N 5.960093 4.620146 6.403917 2.831140 1.352985 8 N 7.148116 4.672450 5.975265 4.776753 2.188824 9 N 9.352005 12.795358 15.734833 9.471090 11.019143 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124030 6.368036 2.390864 3.829410 12 C 3.657728 2.930797 6.372642 2.405413 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855215 14 C 3.924685 4.151198 6.406026 2.812123 5.018027 15 C 1.746907 4.154128 7.832257 3.017839 4.304754 16 C 5.227049 1.353844 3.587265 3.733065 3.357158 17 C 6.243285 3.614462 3.609800 2.744714 3.627626 18 C 2.535912 6.239148 9.955443 4.363780 5.636109 19 C 6.532834 2.334025 2.342934 4.863088 4.387381 20 C 7.389351 4.108552 2.353286 4.132155 4.599836 21 C 5.930220 3.536698 5.813578 4.191250 1.341758 22 C 1.716892 5.996597 10.135647 5.113756 5.849998 23 C 7.487798 3.589080 1.339357 4.989000 4.894728 24 C 3.983821 7.610664 11.107175 5.144327 6.580195 25 C 7.092853 5.155360 6.302032 4.038593 2.088036 26 C 4.711250 8.713743 12.414756 6.525720 7.759184 27 C 4.967388 8.004188 11.026738 4.823866 6.579816 28 C 6.084898 9.978936 13.511340 7.437204 8.760287 29 C 6.286411 9.363296 12.242391 5.992572 7.731057 30 C 6.763060 10.272267 13.434851 7.210071 8.749258 31 C 8.194840 11.664053 14.694785 8.436866 9.985307 32 H 2.779298 2.382542 6.067156 3.302697 4.078063 33 H 3.339768 3.899623 7.421160 2.561748 2.075119 34 H 3.325797 2.308600 6.396112 3.350249 2.059509 35 H 4.385402 4.993782 6.960777 2.518774 5.193363 36 H 4.793111 3.972418 5.478838 3.098254 5.152577 37 H 3.834858 4.670255 7.097229 3.840663 5.928395 38 H 5.210805 4.581369 6.362348 0.972311 2.492471 39 H 6.448025 4.490700 4.494592 2.324034 3.867774 40 H 6.939639 2.571278 2.606878 5.834842 5.072032 41 H 8.342162 5.191410 2.595902 4.751919 5.411302 42 H 5.804341 3.104432 5.821542 4.844601 2.128884 43 H 2.454333 6.803621 11.093151 6.153119 6.663972 44 H 8.041771 6.158762 6.757028 4.640942 3.128744 45 H 4.446548 8.707410 12.660967 7.039559 8.054161 46 H 4.890841 7.367157 10.095588 3.866950 5.864793 47 H 6.788566 10.847585 14.509557 8.485248 9.696745 48 H 7.106884 9.825580 12.351815 6.130599 7.992915 6 7 8 9 10 6 N 0.000000 7 N 5.123119 0.000000 8 N 6.966989 2.255920 0.000000 9 N 7.609352 10.661664 12.728401 0.000000 10 C 3.196924 2.982345 4.422280 10.314598 0.000000 11 C 2.488813 4.473506 5.861851 10.037636 1.558840 12 C 3.531720 2.428255 3.602863 10.315845 1.548867 13 C 4.647676 3.362960 4.198845 11.763878 1.535951 14 C 3.030252 5.405440 6.924486 10.114496 2.552522 15 C 1.295839 4.929028 6.479995 8.866221 2.545057 16 C 5.505689 4.193496 4.365725 12.868778 2.575219 17 C 5.470966 3.662063 4.526239 12.153614 2.547002 18 C 1.378657 6.015506 7.783859 6.865634 4.403983 19 C 6.838582 5.090734 4.838909 14.168400 3.864707 20 C 6.810391 4.650269 4.984026 13.510857 3.841248 21 C 6.032729 2.199831 1.321740 12.260716 3.532130 22 C 2.313047 6.492834 7.965918 7.770601 4.786517 23 C 7.377649 5.257635 5.110423 14.436936 4.329314 24 C 2.455896 6.719539 8.645102 5.390219 5.504280 25 C 6.432610 1.322165 1.354817 11.765944 4.084402 26 C 3.735007 7.950673 9.791238 4.831919 6.808000 27 C 2.834480 6.439189 8.540957 4.834573 5.528377 28 C 4.871456 8.791571 10.712824 3.509026 7.897638 29 C 4.217420 7.446928 9.579222 3.511681 6.820483 30 C 5.066253 8.568535 10.617646 2.595391 7.904910 31 C 6.467857 9.696353 11.761303 1.159592 9.225340 32 H 3.327041 4.964210 5.975479 10.936029 2.141888 33 H 2.939757 2.716222 4.201008 9.323335 2.162235 34 H 3.962232 3.304016 3.918042 10.953537 2.197181 35 H 2.797713 5.326783 7.104451 9.325297 2.824358 36 H 4.063490 5.509555 6.830672 11.073347 2.769543 37 H 3.273782 6.411328 7.882644 10.187638 3.500153 38 H 3.758174 2.000483 4.091733 9.617036 1.934367 39 H 5.238242 3.568265 4.854951 11.447906 2.707789 40 H 7.574955 5.907550 5.355647 15.011347 4.726908 41 H 7.550673 5.241565 5.596576 13.919684 4.710246 42 H 6.354504 3.227528 2.150735 12.856357 3.920768 43 H 3.355149 7.339137 8.710663 7.736965 5.802735 44 H 7.157990 2.101002 2.148895 11.966882 4.924221 45 H 4.091409 8.409869 10.102275 5.634197 7.118829 46 H 2.460310 5.628471 7.797410 5.654457 4.721700 47 H 5.835833 9.771842 11.632905 3.488635 8.887483 48 H 4.849655 7.531486 9.719602 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525451 2.529337 0.000000 14 C 1.532049 3.908510 3.081917 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173285 3.085545 1.393359 3.860578 4.490286 17 C 3.557360 3.645093 1.394742 3.617778 4.905888 18 C 3.671235 4.389529 5.883451 4.290835 2.217207 19 C 4.450872 4.387568 2.448597 4.881505 5.828531 20 C 4.735354 4.804592 2.437983 4.682966 6.160981 21 C 4.826773 2.529446 3.452171 6.031657 5.404314 22 C 3.915530 4.533651 6.174229 4.771496 2.436466 23 C 5.073168 5.078425 2.793470 5.202546 6.524797 24 C 4.936654 5.495313 7.011508 5.345925 3.583926 25 C 5.612033 3.472840 4.080539 6.529464 6.168717 26 C 6.158895 6.674300 8.317521 6.586558 4.723122 27 C 5.213672 5.677204 6.993845 5.423887 4.118814 28 C 7.350134 7.783910 9.412270 7.668368 5.971499 29 C 6.574610 6.944618 8.260487 6.690996 5.503746 30 C 7.530687 7.903259 9.389215 7.715757 6.299608 31 C 8.911126 9.225589 10.690003 9.029052 7.717008 32 H 1.093918 2.827722 2.628519 2.152571 2.111246 33 H 2.842757 1.091800 3.461438 4.175108 2.618508 34 H 2.742826 1.089183 2.866746 4.223813 3.053059 35 H 2.164460 4.178694 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712796 1.092624 3.446396 37 H 2.164373 4.705784 4.022902 1.092559 2.726893 38 H 3.222263 2.418969 2.721297 3.771368 3.750345 39 H 3.737037 3.885817 2.128281 3.605555 4.927431 40 H 5.167449 5.066105 3.424094 5.669137 6.472903 41 H 5.614136 5.714858 3.422368 5.378908 7.016239 42 H 4.981464 2.865659 3.744804 6.269334 5.554757 43 H 4.951057 5.404350 7.173266 5.815713 3.496371 44 H 6.468623 4.455866 4.879426 7.253569 7.021081 45 H 6.341203 6.895806 8.601043 6.865366 4.848992 46 H 4.563306 5.029615 6.129361 4.699300 3.712495 47 H 8.288475 8.711146 10.405275 8.628046 6.867637 48 H 7.039482 7.344171 8.494934 7.041076 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790905 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490683 4.159583 6.817213 4.214684 4.792318 22 C 6.646167 7.273234 1.367401 8.000516 8.541754 23 C 2.365389 2.384830 8.629562 1.386173 1.385123 24 C 7.890273 7.761986 1.475671 9.244403 9.134914 25 C 4.665190 4.190946 7.298555 5.279329 4.852610 26 C 9.114733 9.126646 2.510811 10.480568 10.494039 27 C 8.058023 7.516587 2.481969 9.365520 8.895321 28 C 10.301105 10.112681 3.780918 11.659907 11.493276 29 C 9.374969 8.680450 3.761655 10.664435 10.047828 30 C 10.420027 9.915766 4.270280 11.745825 11.293771 31 C 11.766761 11.134298 5.706053 13.077626 12.501983 32 H 2.754562 3.834615 4.311216 3.979143 4.803577 33 H 4.136552 4.474140 3.595210 5.461184 5.726716 34 H 2.925495 4.168547 4.665050 4.208018 5.167762 35 H 4.584842 3.832179 4.099937 5.608357 4.993965 36 H 3.407920 2.989453 5.353595 4.192825 3.844927 37 H 4.580505 4.618227 4.323666 5.546477 5.574712 38 H 4.000057 2.889830 4.899340 5.051139 4.203158 39 H 3.348824 1.083062 6.578933 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387760 4.640355 7.064554 4.038720 5.153831 43 H 7.562230 8.310135 2.211255 8.906093 9.565536 44 H 5.550418 4.731341 8.028756 6.047041 5.284416 45 H 9.255536 9.529866 2.741097 10.621647 10.869817 46 H 7.277459 6.543033 2.667870 8.542936 7.913549 47 H 11.242526 11.148994 4.656682 12.608926 12.527314 48 H 9.698942 8.749918 4.629152 10.934648 10.085194 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793822 8.835350 0.000000 24 C 7.815526 2.539695 9.776172 0.000000 25 C 2.088440 7.703336 5.338618 7.996073 0.000000 26 C 8.937128 3.036215 11.083957 1.399896 9.193742 27 C 7.882865 3.763271 9.709786 1.399801 7.701604 28 C 9.963265 4.416398 12.180085 2.421225 10.007208 29 C 9.026200 4.946947 10.938699 2.420743 8.650878 30 C 10.005061 5.212046 12.116555 2.794831 9.762519 31 C 11.234736 6.624042 13.387472 4.230629 10.839695 32 H 4.831033 4.224208 4.836046 5.693069 5.969558 33 H 3.243692 3.828578 6.113493 4.583705 3.882211 34 H 2.647358 4.487349 5.156650 5.919521 4.135012 35 H 6.336099 4.873695 5.751250 4.903358 6.507530 36 H 6.022379 5.793519 4.350098 6.404962 6.493075 37 H 6.910322 4.663017 5.961831 5.391766 7.550940 38 H 3.710495 5.645970 5.099927 5.567253 3.194684 39 H 4.616678 7.252122 3.371122 7.379528 4.215791 40 H 4.696482 8.505545 2.160668 9.964098 6.001039 41 H 5.604469 9.412644 2.142998 9.806284 5.337784 42 H 1.080399 6.909033 4.871724 8.183133 3.147900 43 H 7.603211 1.079780 9.804563 2.944166 8.505546 44 H 3.132249 8.544207 5.901786 8.590479 1.080246 45 H 9.154313 2.749591 11.339725 2.161278 9.635693 46 H 7.196519 4.020897 8.792423 2.144873 6.898349 47 H 10.862845 5.081892 13.177282 3.404603 10.968128 48 H 9.294910 5.885240 11.078786 3.404178 8.681324 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455612 1.435799 32 H 6.807299 6.140262 8.074901 7.518571 8.387756 33 H 5.724547 4.787483 6.794049 6.022778 6.923392 34 H 6.984849 6.322495 8.189336 7.630361 8.475190 35 H 6.201059 4.735807 7.148500 5.915652 7.027959 36 H 7.666700 6.401577 8.731061 7.638409 8.720948 37 H 6.497549 5.640466 7.608564 6.886936 7.780739 38 H 6.924793 5.149656 7.760948 6.221449 7.457362 39 H 8.772272 6.956572 9.650644 8.027876 9.321801 40 H 11.142446 10.192722 12.370522 11.518837 12.544977 41 H 11.187976 9.439851 12.114731 10.513978 11.810241 42 H 9.236980 8.417049 10.346165 9.618855 10.521079 43 H 2.934379 4.300239 4.263924 5.301910 5.288479 44 H 9.791055 8.146024 10.496810 8.975575 10.125433 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236383 3.322789 0.000000 34 H 9.838754 2.599350 1.779409 0.000000 35 H 8.276784 3.058763 4.259739 4.719462 0.000000 36 H 10.007173 2.497068 4.737583 4.538233 1.776550 37 H 9.099202 2.478858 4.892904 4.857139 1.774753 38 H 8.622213 4.034568 2.556319 3.475371 3.465770 39 H 10.471515 4.284532 4.507671 4.622999 3.500569 40 H 13.903429 4.514607 6.141097 4.682122 6.489091 41 H 12.955048 5.776777 6.575475 6.169346 5.545305 42 H 11.799532 4.751291 3.639664 2.544308 6.733422 43 H 6.629439 5.160918 4.660292 5.261538 5.932039 44 H 11.106803 6.907173 4.771388 5.186528 7.116380 45 H 4.584849 6.835917 5.985257 7.040358 6.638596 46 H 4.601286 5.572672 4.241959 5.787960 3.924619 47 H 2.673355 8.952498 7.710931 9.048776 8.151725 48 H 2.675251 8.047998 6.473096 8.134728 6.157069 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807087 0.000000 39 H 3.112166 4.660677 2.414695 0.000000 40 H 5.009878 6.209463 6.026418 4.947787 0.000000 41 H 4.499258 6.267783 4.753826 2.497873 4.296042 42 H 6.248792 7.041067 4.525592 5.267563 4.288025 43 H 6.833544 5.631240 6.633581 8.310236 9.343370 44 H 7.179938 8.307801 3.719943 4.594389 6.798976 45 H 7.953376 6.666533 7.480528 9.285828 11.195888 46 H 5.599762 5.074403 4.191322 5.927630 9.422286 47 H 9.703197 8.499255 8.807748 10.712401 13.282493 48 H 7.902956 7.329394 6.275502 7.992172 11.846270 41 42 43 44 45 41 H 0.000000 42 H 6.055894 0.000000 43 H 10.455585 7.578061 0.000000 44 H 5.571992 4.163240 9.349197 0.000000 45 H 11.632934 9.331831 2.300116 10.314428 0.000000 46 H 8.414602 7.799110 4.763047 7.313923 4.292612 47 H 13.168790 11.199495 4.723378 11.467288 2.457634 48 H 10.448725 9.981435 6.318034 8.882844 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629148 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530032208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108289996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2979 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2979 209. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000112 -0.000001751 -0.000001210 2 9 0.000000002 -0.000001135 -0.000000393 3 9 0.000000050 0.000000781 -0.000000264 4 8 0.000000194 0.000000720 0.000000401 5 7 0.000000252 -0.000000564 0.000001743 6 7 0.000000068 -0.000000184 -0.000000759 7 7 -0.000000315 0.000000180 0.000001645 8 7 0.000000161 -0.000000658 0.000002418 9 7 -0.000000006 0.000001017 0.000000394 10 6 -0.000000013 0.000000057 -0.000000157 11 6 0.000000074 -0.000000126 -0.000001118 12 6 0.000000106 -0.000000703 0.000000718 13 6 -0.000000020 0.000000395 -0.000000156 14 6 -0.000000030 0.000000573 -0.000001620 15 6 -0.000000040 -0.000000538 -0.000000658 16 6 -0.000000187 -0.000000382 -0.000000184 17 6 -0.000000070 0.000001126 0.000000011 18 6 -0.000000018 -0.000000665 -0.000000674 19 6 0.000000107 -0.000000103 -0.000000316 20 6 -0.000000171 0.000001228 0.000000007 21 6 -0.000000002 -0.000000649 0.000001918 22 6 0.000000124 -0.000001699 -0.000000902 23 6 -0.000000091 0.000000812 -0.000000322 24 6 0.000000097 -0.000000306 -0.000000438 25 6 -0.000000154 0.000000575 0.000002793 26 6 0.000000112 -0.000000808 -0.000000678 27 6 0.000000003 0.000000611 -0.000000148 28 6 -0.000000016 -0.000000397 -0.000000572 29 6 0.000000118 0.000000878 0.000000216 30 6 0.000000054 0.000000412 -0.000000081 31 6 -0.000000371 0.000000821 0.000000341 32 1 0.000000109 -0.000000709 -0.000001234 33 1 0.000000073 -0.000000701 0.000000781 34 1 0.000000092 -0.000001321 0.000000396 35 1 -0.000000067 0.000001117 -0.000001379 36 1 -0.000000075 0.000000872 -0.000001690 37 1 -0.000000019 0.000000362 -0.000002279 38 1 -0.000000138 0.000000874 0.000001013 39 1 -0.000000163 0.000001544 0.000000134 40 1 0.000000030 -0.000000666 -0.000000535 41 1 -0.000000104 0.000001959 0.000000061 42 1 0.000000163 -0.000001476 0.000001650 43 1 0.000000158 -0.000002198 -0.000000952 44 1 -0.000000075 0.000000721 0.000003091 45 1 0.000000074 -0.000001525 -0.000000890 46 1 -0.000000095 0.000000913 -0.000000014 47 1 0.000000024 -0.000000854 -0.000000531 48 1 -0.000000114 0.000001571 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000154 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= 4.00D-11 DEPred=-1.96D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.39243741D-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= 3.16376079D-03 Quartic linear search produced a step of -0.82176. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 -0.00000 -0.00000 0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 -0.00000 0.00000 -0.00000 3.24446 R3 2.55839 0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 -0.00000 0.00000 2.44878 R11 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 -0.00000 -0.00000 0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 -0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 -0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 -0.00000 0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 -0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 -0.00000 0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 -0.00000 0.00000 1.95851 A17 1.85646 0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 -0.00000 0.00000 -0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 -0.00000 0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 0.00000 -0.00000 0.00000 2.10535 A29 2.03109 -0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 -0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 0.00000 1.98574 A37 2.11459 -0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 0.00000 0.00000 -0.00000 0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 0.00000 0.00000 -0.00000 0.00000 2.07147 A47 2.20851 -0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 -0.00000 0.00000 2.11200 A59 2.24954 -0.00000 -0.00000 0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 -0.00000 0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 -0.00000 -0.00000 0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 -0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 -0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 -0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 -0.00000 -0.00000 0.00000 0.00000 2.10033 A80 2.09239 0.00000 0.00000 -0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A83 2.09522 0.00000 0.00000 -0.00000 0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D1 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D2 -3.13927 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 -0.00000 -0.00000 3.12239 D5 -2.82994 -0.00000 -0.00001 -0.00001 -0.00002 -2.82996 D6 -0.74459 -0.00000 -0.00001 -0.00001 -0.00002 -0.74461 D7 1.37092 0.00000 -0.00001 -0.00001 -0.00002 1.37091 D8 3.03571 -0.00000 0.00000 -0.00000 0.00000 3.03571 D9 0.01153 0.00000 0.00000 -0.00000 0.00000 0.01153 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.018292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717598 2.594869 2 9 0 -3.548888 -0.960041 1.777147 3 9 0 -6.994214 -0.946769 -1.385136 4 8 0 -0.814726 0.224322 -1.276502 5 7 0 -2.100895 2.015149 0.698652 6 7 0 1.550642 -1.061467 0.252434 7 7 0 -1.835315 2.723425 -0.423123 8 7 0 -3.641110 3.568936 0.632051 9 7 0 8.615200 1.016029 -1.665445 10 6 0 -1.510277 -0.227869 -0.142806 11 6 0 -0.881167 -1.590434 0.278643 12 6 0 -1.349928 0.812076 0.993764 13 6 0 -2.997591 -0.431978 -0.467433 14 6 0 -0.814177 -2.562926 -0.903281 15 6 0 0.483996 -1.421571 0.894144 16 6 0 -3.942759 -0.784140 0.493863 17 6 0 -3.470346 -0.264290 -1.768850 18 6 0 2.651110 -0.991326 1.079927 19 6 0 -5.287148 -0.962651 0.219547 20 6 0 -4.810674 -0.434008 -2.097306 21 6 0 -3.184564 2.525712 1.303056 22 6 0 2.406356 -1.310043 2.386947 23 6 0 -5.698074 -0.780110 -1.091671 24 6 0 3.944753 -0.575512 0.504434 25 6 0 -2.785566 3.642713 -0.415867 26 6 0 5.143236 -0.716543 1.213980 27 6 0 3.977270 -0.024065 -0.781758 28 6 0 6.345935 -0.307036 0.661183 29 6 0 5.175253 0.386853 -1.344813 30 6 0 6.365635 0.248595 -0.623067 31 6 0 7.609862 0.672968 -1.200410 32 1 0 -1.538172 -2.008875 1.046698 33 1 0 -0.293300 1.071686 1.084134 34 1 0 -1.708873 0.423951 1.946044 35 1 0 -0.148196 -2.172064 -1.673112 36 1 0 -1.807154 -2.710111 -1.334743 37 1 0 -0.434980 -3.531413 -0.568724 38 1 0 -0.996051 1.174838 -1.371527 39 1 0 -2.754121 -0.000371 -2.537220 40 1 0 -5.985248 -1.232221 1.001559 41 1 0 -5.166309 -0.301485 -3.111717 42 1 0 -3.592554 2.113100 2.214405 43 1 0 3.089864 -1.315488 3.222837 44 1 0 -2.856071 4.391347 -1.191436 45 1 0 5.145774 -1.161729 2.202970 46 1 0 3.049068 0.078163 -1.331577 47 1 0 7.270710 -0.420678 1.215317 48 1 0 5.193831 0.815763 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442558 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605626 4.266513 6.290415 0.000000 5 N 5.066110 3.480170 6.087667 2.960156 0.000000 6 N 2.560480 5.323556 8.701112 3.096105 4.795665 7 N 5.960103 4.620113 6.403907 2.831143 1.352985 8 N 7.148115 4.672406 5.975277 4.776762 2.188824 9 N 9.352005 12.795364 15.734833 9.471092 11.019161 10 C 3.850976 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124043 6.368030 2.390864 3.829409 12 C 3.657731 2.930787 6.372650 2.405412 1.448595 13 C 5.008649 2.370848 4.132818 2.418723 2.855214 14 C 3.924683 4.151215 6.406013 2.812125 5.018028 15 C 1.746906 4.154138 7.832253 3.017838 4.304755 16 C 5.227054 1.353844 3.587265 3.733066 3.357144 17 C 6.243281 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239156 9.955440 4.363780 5.636117 19 C 6.532837 2.334024 2.342933 4.863088 4.387372 20 C 7.389346 4.108552 2.353286 4.132157 4.599854 21 C 5.930215 3.536661 5.813599 4.191258 1.341758 22 C 1.716892 5.996607 10.135645 5.113757 5.850005 23 C 7.487797 3.589080 1.339357 4.989001 4.894734 24 C 3.983820 7.610671 11.107173 5.144328 6.580205 25 C 7.092859 5.155319 6.302027 4.038602 2.088036 26 C 4.711250 8.713752 12.414753 6.525721 7.759197 27 C 4.967388 8.004193 11.026736 4.823867 6.579825 28 C 6.084898 9.978944 13.511338 7.437206 8.760302 29 C 6.286411 9.363301 12.242390 5.992573 7.731070 30 C 6.763060 10.272273 13.434850 7.210072 8.749273 31 C 8.194840 11.664059 14.694784 8.436868 9.985324 32 H 2.779298 2.382560 6.067148 3.302696 4.078058 33 H 3.339780 3.899620 7.421166 2.561741 2.075120 34 H 3.325790 2.308596 6.396129 3.350247 2.059509 35 H 4.385401 4.993796 6.960764 2.518775 5.193366 36 H 4.793109 3.972436 5.478823 3.098258 5.152578 37 H 3.834853 4.670277 7.097215 3.840664 5.928394 38 H 5.210815 4.581358 6.362339 0.972311 2.492478 39 H 6.448018 4.490700 4.494592 2.324037 3.867802 40 H 6.939645 2.571278 2.606877 5.834842 5.072017 41 H 8.342155 5.191410 2.595902 4.751922 5.411327 42 H 5.804329 3.104399 5.821579 4.844609 2.128884 43 H 2.454333 6.803630 11.093151 6.153120 6.663980 44 H 8.041780 6.158720 6.757013 4.640950 3.128744 45 H 4.446547 8.707419 12.660964 7.039561 8.054175 46 H 4.890841 7.367161 10.095587 3.866950 5.864799 47 H 6.788566 10.847593 14.509555 8.485250 9.696762 48 H 7.106884 9.825584 12.351814 6.130600 7.992926 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966995 2.255920 0.000000 9 N 7.609352 10.661700 12.728431 0.000000 10 C 3.196924 2.982342 4.422282 10.314601 0.000000 11 C 2.488813 4.473506 5.861849 10.037635 1.558840 12 C 3.531719 2.428256 3.602863 10.315850 1.548867 13 C 4.647675 3.362948 4.198844 11.763880 1.535951 14 C 3.030251 5.405440 6.924487 10.114493 2.552523 15 C 1.295839 4.929035 6.479996 8.866221 2.545057 16 C 5.505692 4.193471 4.365702 12.868782 2.575219 17 C 5.470960 3.662069 4.526268 12.153614 2.547002 18 C 1.378657 6.015525 7.783868 6.865633 4.403985 19 C 6.838582 5.090710 4.838892 14.168403 3.864707 20 C 6.810384 4.650273 4.984057 13.510856 3.841248 21 C 6.032730 2.199831 1.321740 12.260733 3.532133 22 C 2.313047 6.492853 7.965924 7.770600 4.786519 23 C 7.377646 5.257625 5.110432 14.436937 4.329314 24 C 2.455896 6.719564 8.645117 5.390219 5.504282 25 C 6.432623 1.322165 1.354817 11.765985 4.084401 26 C 3.735007 7.950702 9.791256 4.831918 6.808003 27 C 2.834481 6.439213 8.540973 4.834573 5.528378 28 C 4.871456 8.791603 10.712846 3.509026 7.897641 29 C 4.217421 7.446956 9.579243 3.511681 6.820485 30 C 5.066253 8.568567 10.617670 2.595390 7.904913 31 C 6.467856 9.696387 11.761330 1.159592 9.225343 32 H 3.327041 4.964205 5.975471 10.936029 2.141887 33 H 2.939760 2.716226 4.201008 9.323339 2.162234 34 H 3.962224 3.304016 3.918041 10.953534 2.197181 35 H 2.797713 5.326786 7.104456 9.325294 2.824357 36 H 4.063490 5.509552 6.830673 11.073344 2.769545 37 H 3.273779 6.411329 7.882644 10.187629 3.500153 38 H 3.758185 2.000489 4.091743 9.617055 1.934365 39 H 5.238232 3.568287 4.854995 11.447905 2.707789 40 H 7.574958 5.907521 5.355617 15.011350 4.726909 41 H 7.550663 5.241577 5.596622 13.919682 4.710246 42 H 6.354500 3.227528 2.150735 12.856363 3.920772 43 H 3.355149 7.339157 8.710670 7.736965 5.802738 44 H 7.158007 2.101002 2.148895 11.966934 4.924219 45 H 4.091408 8.409898 10.102291 5.634197 7.118832 46 H 2.460311 5.628490 7.797423 5.654457 4.721701 47 H 5.835832 9.771877 11.632929 3.488634 8.887486 48 H 4.849655 7.531513 9.719624 3.493039 7.131849 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173290 3.085544 1.393359 3.860585 4.490289 17 C 3.557349 3.645103 1.394742 3.617759 4.905880 18 C 3.671235 4.389531 5.883452 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881505 5.828532 20 C 4.735343 4.804603 2.437983 4.682946 6.160973 21 C 4.826771 2.529446 3.452176 6.031658 5.404311 22 C 3.915531 4.533654 6.174231 4.771494 2.436466 23 C 5.073162 5.078432 2.793471 5.202536 6.524793 24 C 4.936654 5.495315 7.011509 5.345922 3.583926 25 C 5.612033 3.472841 4.080530 6.529465 6.168723 26 C 6.158894 6.674305 8.317523 6.586554 4.723121 27 C 5.213672 5.677204 6.993846 5.423887 4.118815 28 C 7.350133 7.783915 9.412272 7.668363 5.971498 29 C 6.574611 6.944620 8.260488 6.690995 5.503746 30 C 7.530687 7.903263 9.389217 7.715754 6.299608 31 C 8.911126 9.225594 10.690005 9.029048 7.717008 32 H 1.093918 2.827720 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618513 34 H 2.742822 1.089183 2.866754 4.223810 3.053051 35 H 2.164460 4.178694 3.549734 1.090386 2.748401 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726891 38 H 3.222264 2.418973 2.721288 3.771368 3.750352 39 H 3.737023 3.885831 2.128282 3.605528 4.927420 40 H 5.167453 5.066104 3.424095 5.669143 6.472906 41 H 5.614122 5.714872 3.422368 5.378881 7.016229 42 H 4.981461 2.865658 3.744817 6.269335 5.554749 43 H 4.951057 5.404354 7.173269 5.815710 3.496371 44 H 6.468622 4.455866 4.879413 7.253570 7.021090 45 H 6.341202 6.895812 8.601045 6.865359 4.848991 46 H 4.563307 5.029613 6.129362 4.699303 3.712497 47 H 8.288474 8.711152 10.405277 8.628041 6.867636 48 H 7.039483 7.344172 8.494936 7.041076 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790901 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129184 2.423695 0.000000 21 C 3.490670 4.159614 6.817216 4.214680 4.792353 22 C 6.646172 7.273231 1.367401 8.000519 8.541750 23 C 2.365390 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761983 1.475671 9.244405 9.134910 25 C 4.665162 4.190962 7.298573 5.279303 4.852624 26 C 9.114737 9.126643 2.510810 10.480571 10.494035 27 C 8.058026 7.516585 2.481969 9.365521 8.895318 28 C 10.301109 10.112679 3.780918 11.659910 11.493273 29 C 9.374972 8.680448 3.761655 10.664437 10.047826 30 C 10.420031 9.915765 4.270280 11.745827 11.293769 31 C 11.766765 11.134297 5.706053 13.077629 12.501981 32 H 2.754567 3.834604 4.311216 3.979144 4.803565 33 H 4.136552 4.474145 3.595216 5.461186 5.726723 34 H 2.925501 4.168561 4.665042 4.208029 5.167780 35 H 4.584847 3.832160 4.099936 5.608356 4.993945 36 H 3.407928 2.989431 5.353594 4.192826 3.844903 37 H 4.580514 4.618208 4.323661 5.546479 5.574691 38 H 4.000046 2.889826 4.899354 5.051128 4.203153 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387758 4.640392 7.064548 4.038731 5.153875 43 H 7.562235 8.310133 2.211255 8.906097 9.565533 44 H 5.550386 4.731352 8.028779 6.047008 5.284423 45 H 9.255541 9.529862 2.741096 10.621650 10.869812 46 H 7.277461 6.543030 2.667870 8.542937 7.913546 47 H 11.242530 11.148991 4.656681 12.608929 12.527310 48 H 9.698944 8.749917 4.629152 10.934649 10.085193 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793841 8.835350 0.000000 24 C 7.815532 2.539695 9.776171 0.000000 25 C 2.088440 7.703351 5.338612 7.996097 0.000000 26 C 8.937136 3.036215 11.083955 1.399895 9.193771 27 C 7.882872 3.763270 9.709785 1.399801 7.701629 28 C 9.963276 4.416397 12.180084 2.421224 10.007242 29 C 9.026210 4.946947 10.938699 2.420743 8.650909 30 C 10.005073 5.212046 12.116554 2.794831 9.762553 31 C 11.234750 6.624042 13.387472 4.230629 10.839733 32 H 4.831025 4.224208 4.836039 5.693069 5.969551 33 H 3.243690 3.828589 6.113498 4.583710 3.882213 34 H 2.647357 4.487342 5.156666 5.919514 4.135012 35 H 6.336103 4.873694 5.751239 4.903357 6.507536 36 H 6.022382 5.793517 4.350086 6.404960 6.493074 37 H 6.910321 4.663011 5.961820 5.391760 7.550941 38 H 3.710504 5.645984 5.099918 5.567270 3.194693 39 H 4.616719 7.252116 3.371122 7.379523 4.215827 40 H 4.696467 8.505550 2.160668 9.964102 6.001004 41 H 5.604514 9.412638 2.142998 9.806278 5.337812 42 H 1.080399 6.909023 4.871757 8.183130 3.147900 43 H 7.603211 1.079780 9.804563 2.944166 8.505563 44 H 3.132249 8.544227 5.901771 8.590510 1.080246 45 H 9.154321 2.749591 11.339723 2.161278 9.635721 46 H 7.196524 4.020897 8.792422 2.144873 6.898370 47 H 10.862857 5.081892 13.177282 3.404603 10.968163 48 H 9.294921 5.885240 11.078787 3.404178 8.681355 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786743 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074901 7.518571 8.387755 33 H 5.724556 4.787483 6.794056 6.022778 6.923396 34 H 6.984844 6.322487 8.189331 7.630355 8.475185 35 H 6.201056 4.735808 7.148496 5.915652 7.027957 36 H 7.666696 6.401578 8.731057 7.638409 8.720946 37 H 6.497540 5.640464 7.608554 6.886933 7.780731 38 H 6.924811 5.149671 7.760968 6.221465 7.457381 39 H 8.772266 6.956567 9.650640 8.027873 9.321797 40 H 11.142451 10.192725 12.370526 11.518839 12.544981 41 H 11.187969 9.439846 12.114725 10.513975 11.810236 42 H 9.236977 8.417048 10.346165 9.618857 10.521081 43 H 2.934379 4.300239 4.263924 5.301910 5.288479 44 H 9.791092 8.146057 10.496853 8.975615 10.125477 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236387 3.322794 0.000000 34 H 9.838750 2.599347 1.779409 0.000000 35 H 8.276781 3.058763 4.259738 4.719459 0.000000 36 H 10.007170 2.497068 4.737585 4.538234 1.776550 37 H 9.099194 2.478859 4.892906 4.857135 1.774753 38 H 8.622232 4.034568 2.556320 3.475374 3.465770 39 H 10.471513 4.284518 4.507677 4.623013 3.500540 40 H 13.903432 4.514612 6.141098 4.682130 6.489095 41 H 12.955045 5.776762 6.575483 6.169365 5.545278 42 H 11.799536 4.751284 3.639661 2.544306 6.733425 43 H 6.629439 5.160918 4.660305 5.261532 5.932037 44 H 11.106852 6.907166 4.771390 5.186528 7.116386 45 H 4.584848 6.835916 5.985269 7.040353 6.638591 46 H 4.601286 5.572673 4.241954 5.787951 3.924623 47 H 2.673355 8.952497 7.710941 9.048772 8.151720 48 H 2.675252 8.047999 6.473094 8.134722 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968888 4.807087 0.000000 39 H 3.112136 4.660649 2.414698 0.000000 40 H 5.009884 6.209472 6.026406 4.947787 0.000000 41 H 4.499227 6.267752 4.753824 2.497872 4.296042 42 H 6.248797 7.041065 4.525602 5.267605 4.288025 43 H 6.833542 5.631233 6.633596 8.310232 9.343376 44 H 7.179935 8.307802 3.719951 4.594422 6.798933 45 H 7.953370 6.666521 7.480546 9.285822 11.195893 46 H 5.599766 5.074404 4.191334 5.927626 9.422288 47 H 9.703192 8.499244 8.807768 10.712396 13.282497 48 H 7.902958 7.329392 6.275517 7.992170 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455580 7.578051 0.000000 44 H 5.572014 4.163240 9.349219 0.000000 45 H 11.632926 9.331827 2.300117 10.314463 0.000000 46 H 8.414597 7.799109 4.763047 7.313950 4.292612 47 H 13.168784 11.199496 4.723378 11.467334 2.457635 48 H 10.448723 9.981438 6.318034 8.882885 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7527245246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7105502943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1373 391. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000075 -0.000001693 -0.000001081 2 9 0.000000052 -0.000001186 -0.000000458 3 9 -0.000000092 0.000000888 -0.000000293 4 8 -0.000000149 0.000000783 0.000000163 5 7 0.000000053 -0.000000458 0.000001491 6 7 0.000000010 -0.000000238 -0.000000686 7 7 -0.000000029 0.000000299 0.000002087 8 7 -0.000000069 -0.000000343 0.000002554 9 7 -0.000000082 0.000001113 0.000000423 10 6 0.000000003 0.000000132 0.000000043 11 6 0.000000042 -0.000000164 -0.000000964 12 6 0.000000036 -0.000000604 0.000000601 13 6 0.000000001 0.000000078 -0.000000103 14 6 -0.000000036 0.000000588 -0.000001606 15 6 0.000000132 -0.000000623 -0.000000937 16 6 0.000000067 -0.000000480 -0.000000284 17 6 -0.000000100 0.000001324 0.000000053 18 6 -0.000000003 -0.000000666 -0.000000719 19 6 -0.000000022 -0.000000172 -0.000000398 20 6 -0.000000119 0.000001383 -0.000000036 21 6 0.000000151 -0.000001045 0.000001826 22 6 0.000000131 -0.000001648 -0.000000919 23 6 0.000000036 0.000000706 -0.000000181 24 6 0.000000035 -0.000000346 -0.000000475 25 6 0.000000009 0.000000255 0.000002581 26 6 0.000000030 -0.000000772 -0.000000627 27 6 -0.000000043 0.000000471 -0.000000115 28 6 0.000000016 -0.000000430 -0.000000402 29 6 -0.000000045 0.000000894 0.000000112 30 6 -0.000000035 0.000000401 0.000000014 31 6 -0.000000018 0.000000823 0.000000160 32 1 0.000000050 -0.000000715 -0.000001215 33 1 0.000000024 -0.000000789 0.000000789 34 1 0.000000064 -0.000001277 0.000000419 35 1 -0.000000055 0.000001101 -0.000001376 36 1 -0.000000053 0.000000870 -0.000001674 37 1 -0.000000014 0.000000359 -0.000002279 38 1 0.000000016 0.000000881 0.000001012 39 1 -0.000000119 0.000001668 0.000000168 40 1 0.000000060 -0.000000716 -0.000000513 41 1 -0.000000124 0.000002058 0.000000078 42 1 0.000000053 -0.000001505 0.000001617 43 1 0.000000138 -0.000002169 -0.000000936 44 1 -0.000000074 0.000000798 0.000003115 45 1 0.000000089 -0.000001468 -0.000000908 46 1 -0.000000053 0.000000879 -0.000000008 47 1 0.000000053 -0.000000802 -0.000000507 48 1 -0.000000093 0.000001555 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000036 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= -2.96D-11 DEPred=-5.02D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.62816985D-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= 3.16376079D-03 Skip linear search -- no minimum in search direction. 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 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -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 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.061375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717594 2.594869 2 9 0 -3.548883 -0.960071 1.777146 3 9 0 -6.994219 -0.946764 -1.385126 4 8 0 -0.814730 0.224319 -1.276502 5 7 0 -2.100894 2.015148 0.698648 6 7 0 1.550642 -1.061470 0.252433 7 7 0 -1.835300 2.723426 -0.423123 8 7 0 -3.641103 3.568939 0.632033 9 7 0 8.615201 1.016033 -1.665442 10 6 0 -1.510279 -0.227872 -0.142806 11 6 0 -0.881167 -1.590437 0.278642 12 6 0 -1.349932 0.812073 0.993765 13 6 0 -2.997593 -0.431983 -0.467430 14 6 0 -0.814176 -2.562928 -0.903283 15 6 0 0.483997 -1.421572 0.894143 16 6 0 -3.942757 -0.784158 0.493865 17 6 0 -3.470354 -0.264276 -1.768844 18 6 0 2.651110 -0.991326 1.079927 19 6 0 -5.287147 -0.962666 0.219551 20 6 0 -4.810683 -0.433992 -2.097297 21 6 0 -3.184567 2.525713 1.303041 22 6 0 2.406356 -1.310040 2.386947 23 6 0 -5.698078 -0.780108 -1.091663 24 6 0 3.944753 -0.575512 0.504434 25 6 0 -2.785549 3.642717 -0.415875 26 6 0 5.143235 -0.716537 1.213983 27 6 0 3.977271 -0.024070 -0.781761 28 6 0 6.345935 -0.307030 0.661186 29 6 0 5.175255 0.386848 -1.344815 30 6 0 6.365635 0.248597 -0.623066 31 6 0 7.609862 0.672971 -1.200409 32 1 0 -1.538170 -2.008880 1.046698 33 1 0 -0.293304 1.071679 1.084141 34 1 0 -1.708884 0.423949 1.946043 35 1 0 -0.148195 -2.172065 -1.673113 36 1 0 -1.807153 -2.710113 -1.334745 37 1 0 -0.434980 -3.531415 -0.568727 38 1 0 -0.996044 1.174838 -1.371519 39 1 0 -2.754132 -0.000347 -2.537213 40 1 0 -5.985244 -1.232247 1.001562 41 1 0 -5.166322 -0.301454 -3.111704 42 1 0 -3.592568 2.113100 2.214385 43 1 0 3.089862 -1.315483 3.222838 44 1 0 -2.856044 4.391352 -1.191443 45 1 0 5.145772 -1.161718 2.202974 46 1 0 3.049070 0.078153 -1.331582 47 1 0 7.270709 -0.420667 1.215323 48 1 0 5.193833 0.815754 -2.340317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442547 0.000000 3 F 8.742509 4.676589 0.000000 4 O 4.605624 4.266514 6.290416 0.000000 5 N 5.066108 3.480195 6.087665 2.960153 0.000000 6 N 2.560480 5.323550 8.701116 3.096107 4.795665 7 N 5.960095 4.620141 6.403920 2.831141 1.352985 8 N 7.148115 4.672443 5.975273 4.776754 2.188824 9 N 9.352005 12.795363 15.734839 9.471097 11.019158 10 C 3.850974 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124033 6.368033 2.390863 3.829410 12 C 3.657728 2.930796 6.372645 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418723 2.855216 14 C 3.924685 4.151201 6.406021 2.812124 5.018028 15 C 1.746907 4.154129 7.832255 3.017839 4.304756 16 C 5.227048 1.353844 3.587265 3.733066 3.357158 17 C 6.243283 3.614462 3.609800 2.744716 3.627632 18 C 2.535912 6.239150 9.955443 4.363782 5.636115 19 C 6.532832 2.334024 2.342933 4.863089 4.387382 20 C 7.389349 4.108552 2.353286 4.132157 4.599842 21 C 5.930218 3.536692 5.813586 4.191251 1.341758 22 C 1.716892 5.996599 10.135646 5.113757 5.850002 23 C 7.487796 3.589080 1.339357 4.989001 4.894732 24 C 3.983820 7.610667 11.107177 5.144330 6.580203 25 C 7.092854 5.155354 6.302038 4.038595 2.088036 26 C 4.711249 8.713746 12.414756 6.525723 7.759193 27 C 4.967388 8.004192 11.026741 4.823872 6.579826 28 C 6.084898 9.978940 13.511342 7.437209 8.760298 29 C 6.286412 9.363301 12.242395 5.992578 7.731070 30 C 6.763060 10.272271 13.434855 7.210076 8.749271 31 C 8.194840 11.664057 14.694790 8.436873 9.985321 32 H 2.779297 2.382545 6.067152 3.302696 4.078063 33 H 3.339770 3.899623 7.421163 2.561745 2.075119 34 H 3.325795 2.308600 6.396117 3.350248 2.059510 35 H 4.385402 4.993785 6.960772 2.518774 5.193364 36 H 4.793111 3.972421 5.478831 3.098255 5.152577 37 H 3.834858 4.670259 7.097222 3.840663 5.928395 38 H 5.210804 4.581366 6.362350 0.972311 2.492470 39 H 6.448023 4.490700 4.494592 2.324037 3.867781 40 H 6.939638 2.571278 2.606878 5.834843 5.072032 41 H 8.342160 5.191410 2.595902 4.751922 5.411310 42 H 5.804338 3.104427 5.821553 4.844602 2.128884 43 H 2.454333 6.803623 11.093150 6.153120 6.663977 44 H 8.041773 6.158756 6.757033 4.640944 3.128744 45 H 4.446547 8.707411 12.660966 7.039562 8.054169 46 H 4.890842 7.367162 10.095593 3.866956 5.864802 47 H 6.788565 10.847588 14.509558 8.485252 9.696756 48 H 7.106885 9.825586 12.351821 6.130606 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123126 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609352 10.661685 12.728422 0.000000 10 C 3.196926 2.982345 4.422281 10.314604 0.000000 11 C 2.488813 4.473507 5.861851 10.037636 1.558840 12 C 3.531723 2.428255 3.602864 10.315854 1.548867 13 C 4.647677 3.362960 4.198846 11.763884 1.535951 14 C 3.030251 5.405441 6.924486 10.114494 2.552522 15 C 1.295839 4.929030 6.479996 8.866221 2.545057 16 C 5.505691 4.193494 4.365723 12.868784 2.575219 17 C 5.470967 3.662067 4.526247 12.153621 2.547002 18 C 1.378657 6.015514 7.783866 6.865633 4.403985 19 C 6.838582 5.090733 4.838910 14.168406 3.864707 20 C 6.810391 4.650274 4.984036 13.510863 3.841248 21 C 6.032733 2.199830 1.321740 12.260732 3.532131 22 C 2.313047 6.492841 7.965922 7.770600 4.786519 23 C 7.377649 5.257638 5.110429 14.436942 4.329314 24 C 2.455896 6.719551 8.645112 5.390219 5.504284 25 C 6.432617 1.322165 1.354817 11.765967 4.084402 26 C 3.735007 7.950686 9.791250 4.831918 6.808004 27 C 2.834481 6.439203 8.540969 4.834573 5.528382 28 C 4.871456 8.791586 10.712839 3.509026 7.897642 29 C 4.217421 7.446945 9.579238 3.511681 6.820489 30 C 5.066254 8.568552 10.617663 2.595391 7.904916 31 C 6.467857 9.696372 11.761322 1.159592 9.225346 32 H 3.327041 4.964210 5.975478 10.936029 2.141888 33 H 2.939762 2.716223 4.201009 9.323344 2.162235 34 H 3.962234 3.304016 3.918042 10.953543 2.197181 35 H 2.797712 5.326784 7.104452 9.325295 2.824358 36 H 4.063489 5.509554 6.830672 11.073345 2.769543 37 H 3.273779 6.411329 7.882645 10.187631 3.500153 38 H 3.758178 2.000483 4.091734 9.617049 1.934366 39 H 5.238243 3.568272 4.854961 11.447914 2.707789 40 H 7.574956 5.907548 5.355645 15.011352 4.726909 41 H 7.550672 5.241572 5.596589 13.919691 4.710247 42 H 6.354507 3.227528 2.150735 12.856369 3.920769 43 H 3.355149 7.339145 8.710669 7.736964 5.802737 44 H 7.157998 2.101002 2.148895 11.966909 4.924222 45 H 4.091408 8.409881 10.102284 5.634197 7.118831 46 H 2.460311 5.628485 7.797422 5.654457 4.721706 47 H 5.835833 9.771858 11.632920 3.488634 8.887487 48 H 4.849656 7.531504 9.719619 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525451 2.529339 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891780 3.867123 2.493729 0.000000 16 C 3.173286 3.085546 1.393359 3.860578 4.490286 17 C 3.557357 3.645096 1.394742 3.617772 4.905886 18 C 3.671235 4.389533 5.883453 4.290834 2.217207 19 C 4.450871 4.387570 2.448597 4.881503 5.828531 20 C 4.735351 4.804595 2.437983 4.682960 6.160979 21 C 4.826773 2.529446 3.452172 6.031657 5.404315 22 C 3.915530 4.533654 6.174230 4.771495 2.436466 23 C 5.073165 5.078427 2.793470 5.202542 6.524795 24 C 4.936654 5.495318 7.011511 5.345923 3.583926 25 C 5.612034 3.472841 4.080539 6.529465 6.168719 26 C 6.158894 6.674306 8.317524 6.586556 4.723121 27 C 5.213673 5.677211 6.993849 5.423885 4.118815 28 C 7.350134 7.783917 9.412274 7.668365 5.971498 29 C 6.574611 6.944626 8.260492 6.690994 5.503746 30 C 7.530688 7.903266 9.389220 7.715755 6.299608 31 C 8.911126 9.225598 10.690009 9.029049 7.717008 32 H 1.093918 2.827722 2.628517 2.152571 2.111246 33 H 2.842758 1.091800 3.461438 4.175108 2.618510 34 H 2.742826 1.089183 2.866748 4.223813 3.053058 35 H 2.164460 4.178694 3.549736 1.090386 2.748401 36 H 2.171207 4.246975 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726893 38 H 3.222262 2.418968 2.721296 3.771368 3.750345 39 H 3.737034 3.885821 2.128282 3.605548 4.927430 40 H 5.167448 5.066106 3.424094 5.669136 6.472902 41 H 5.614132 5.714862 3.422368 5.378900 7.016237 42 H 4.981464 2.865659 3.744806 6.269334 5.554757 43 H 4.951057 5.404353 7.173268 5.815712 3.496371 44 H 6.468624 4.455866 4.879425 7.253570 7.021085 45 H 6.341202 6.895811 8.601045 6.865362 4.848991 46 H 4.563308 5.029622 6.129367 4.699300 3.712497 47 H 8.288474 8.711153 10.405278 8.628043 6.867636 48 H 7.039484 7.344180 8.494941 7.041075 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790906 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490682 4.159590 6.817218 4.214687 4.792327 22 C 6.646168 7.273234 1.367401 8.000516 8.541754 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890276 7.761988 1.475671 9.244405 9.134916 25 C 4.665188 4.190952 7.298563 5.279329 4.852618 26 C 9.114735 9.126648 2.510810 10.480570 10.494041 27 C 8.058027 7.516592 2.481969 9.365524 8.895325 28 C 10.301108 10.112685 3.780917 11.659909 11.493279 29 C 9.374974 8.680456 3.761655 10.664440 10.047834 30 C 10.420032 9.915771 4.270280 11.745829 11.293776 31 C 11.766766 11.134304 5.706053 13.077631 12.501988 32 H 2.754561 3.834612 4.311216 3.979141 4.803573 33 H 4.136553 4.474142 3.595215 5.461186 5.726719 34 H 2.925497 4.168551 4.665051 4.208022 5.167767 35 H 4.584842 3.832174 4.099936 5.608355 4.993959 36 H 3.407920 2.989447 5.353594 4.192823 3.844919 37 H 4.580505 4.618222 4.323663 5.546475 5.574705 38 H 4.000055 2.889832 4.899345 5.051138 4.203161 39 H 3.348824 1.083062 6.578934 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897074 3.398392 1.083083 42 H 3.387761 4.640363 7.064557 4.038725 5.153841 43 H 7.562231 8.310136 2.211255 8.906093 9.565536 44 H 5.550415 4.731347 8.028766 6.047039 5.284423 45 H 9.255537 9.529867 2.741096 10.621647 10.869817 46 H 7.277464 6.543038 2.667870 8.542941 7.913554 47 H 11.242528 11.148997 4.656681 12.608928 12.527316 48 H 9.698948 8.749925 4.629152 10.934654 10.085201 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793829 8.835350 0.000000 24 C 7.815534 2.539695 9.776174 0.000000 25 C 2.088440 7.703342 5.338623 7.996085 0.000000 26 C 8.937136 3.036214 11.083958 1.399895 9.193756 27 C 7.882875 3.763271 9.709790 1.399801 7.701619 28 C 9.963276 4.416397 12.180087 2.421225 10.007225 29 C 9.026212 4.946947 10.938704 2.420743 8.650896 30 C 10.005074 5.212045 12.116559 2.794831 9.762538 31 C 11.234750 6.624042 13.387477 4.230629 10.839716 32 H 4.831032 4.224208 4.836042 5.693069 5.969558 33 H 3.243692 3.828583 6.113495 4.583712 3.882212 34 H 2.647358 4.487350 5.156654 5.919524 4.135012 35 H 6.336100 4.873695 5.751246 4.903357 6.507532 36 H 6.022379 5.793518 4.350093 6.404961 6.493075 37 H 6.910322 4.663015 5.961825 5.391762 7.550941 38 H 3.710495 5.645973 5.099928 5.567261 3.194685 39 H 4.616687 7.252122 3.371122 7.379531 4.215801 40 H 4.696483 8.505545 2.160668 9.964100 6.001038 41 H 5.604481 9.412644 2.142998 9.806286 5.337796 42 H 1.080399 6.909034 4.871732 8.183139 3.147900 43 H 7.603214 1.079780 9.804563 2.944166 8.505553 44 H 3.132249 8.544214 5.901789 8.590493 1.080246 45 H 9.154320 2.749590 11.339724 2.161278 9.635705 46 H 7.196528 4.020898 8.792428 2.144873 6.898363 47 H 10.862856 5.081891 13.177284 3.404603 10.968145 48 H 9.294923 5.885240 11.078793 3.404178 8.681344 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140262 8.074900 7.518571 8.387755 33 H 5.724555 4.787490 6.794057 6.022786 6.923401 34 H 6.984851 6.322499 8.189340 7.630366 8.475194 35 H 6.201057 4.735806 7.148498 5.915651 7.027957 36 H 7.666697 6.401577 8.731059 7.638409 8.720947 37 H 6.497543 5.640462 7.608557 6.886932 7.780733 38 H 6.924800 5.149665 7.760958 6.221460 7.457373 39 H 8.772274 6.956577 9.650648 8.027883 9.321806 40 H 11.142447 10.192726 12.370524 11.518841 12.544981 41 H 11.187977 9.439855 12.114734 10.513984 11.810246 42 H 9.236985 8.417057 10.346172 9.618865 10.521088 43 H 2.934378 4.300239 4.263923 5.301910 5.288479 44 H 9.791071 8.146041 10.496829 8.975596 10.125455 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236392 3.322791 0.000000 34 H 9.838759 2.599350 1.779409 0.000000 35 H 8.276782 3.058763 4.259739 4.719462 0.000000 36 H 10.007171 2.497068 4.737583 4.538234 1.776550 37 H 9.099195 2.478858 4.892905 4.857140 1.774753 38 H 8.622225 4.034567 2.556316 3.475370 3.465770 39 H 10.471522 4.284528 4.507673 4.623003 3.500562 40 H 13.903433 4.514606 6.141098 4.682125 6.489090 41 H 12.955054 5.776772 6.575478 6.169351 5.545297 42 H 11.799543 4.751290 3.639664 2.544308 6.733422 43 H 6.629438 5.160917 4.660298 5.261539 5.932039 44 H 11.106828 6.907173 4.771388 5.186529 7.116382 45 H 4.584848 6.835915 5.985265 7.040359 6.638595 46 H 4.601286 5.572674 4.241965 5.787964 3.924619 47 H 2.673355 8.952497 7.710939 9.048779 8.151723 48 H 2.675252 8.047999 6.473104 8.134734 6.157068 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968890 4.807087 0.000000 39 H 3.112158 4.660670 2.414699 0.000000 40 H 5.009877 6.209462 6.026417 4.947787 0.000000 41 H 4.499248 6.267773 4.753830 2.497872 4.296042 42 H 6.248792 7.041067 4.525592 5.267572 4.288028 43 H 6.833543 5.631237 6.633585 8.310237 9.343370 44 H 7.179938 8.307802 3.719945 4.594399 6.798973 45 H 7.953373 6.666527 7.480534 9.285830 11.195887 46 H 5.599763 5.074400 4.191331 5.927635 9.422290 47 H 9.703194 8.499248 8.807757 10.712405 13.282494 48 H 7.902957 7.329389 6.275515 7.992180 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055906 0.000000 43 H 10.455585 7.578063 0.000000 44 H 5.572003 4.163240 9.349205 0.000000 45 H 11.632933 9.331835 2.300115 10.314442 0.000000 46 H 8.414607 7.799118 4.763048 7.313938 4.292612 47 H 13.168793 11.199503 4.723377 11.467308 2.457634 48 H 10.448732 9.981446 6.318034 8.882867 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525134945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103392843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000155 -0.000001805 -0.000001195 2 9 0.000000048 -0.000001166 -0.000000379 3 9 0.000000036 0.000000858 -0.000000263 4 8 0.000000011 0.000000767 0.000000293 5 7 0.000000076 -0.000000562 0.000001628 6 7 0.000000036 -0.000000072 -0.000000743 7 7 -0.000000067 0.000000254 0.000001691 8 7 0.000000255 -0.000000655 0.000002560 9 7 -0.000000053 0.000001075 0.000000355 10 6 0.000000029 0.000000034 -0.000000115 11 6 -0.000000002 -0.000000158 -0.000000952 12 6 0.000000063 -0.000000753 0.000000723 13 6 -0.000000004 0.000000383 -0.000000147 14 6 -0.000000025 0.000000601 -0.000001629 15 6 -0.000000091 -0.000000618 -0.000000784 16 6 -0.000000122 -0.000000277 -0.000000241 17 6 -0.000000040 0.000001074 0.000000037 18 6 0.000000070 -0.000000821 -0.000000683 19 6 0.000000098 -0.000000121 -0.000000304 20 6 -0.000000104 0.000001280 -0.000000004 21 6 -0.000000128 -0.000000628 0.000001936 22 6 0.000000074 -0.000001563 -0.000000870 23 6 -0.000000137 0.000000723 -0.000000313 24 6 0.000000065 -0.000000326 -0.000000458 25 6 -0.000000235 0.000000370 0.000002723 26 6 0.000000103 -0.000000814 -0.000000633 27 6 -0.000000003 0.000000580 -0.000000134 28 6 0.000000004 -0.000000428 -0.000000460 29 6 0.000000020 0.000000884 0.000000163 30 6 0.000000005 0.000000425 -0.000000090 31 6 -0.000000183 0.000000808 0.000000322 32 1 0.000000099 -0.000000739 -0.000001202 33 1 0.000000103 -0.000000726 0.000000795 34 1 0.000000058 -0.000001311 0.000000421 35 1 -0.000000063 0.000001106 -0.000001383 36 1 -0.000000051 0.000000872 -0.000001678 37 1 -0.000000016 0.000000367 -0.000002271 38 1 -0.000000091 0.000000947 0.000000831 39 1 -0.000000090 0.000001606 0.000000156 40 1 0.000000025 -0.000000658 -0.000000523 41 1 -0.000000110 0.000001987 0.000000063 42 1 0.000000155 -0.000001488 0.000001635 43 1 0.000000134 -0.000002160 -0.000000950 44 1 -0.000000047 0.000000711 0.000003106 45 1 0.000000087 -0.000001494 -0.000000911 46 1 -0.000000082 0.000000894 -0.000000012 47 1 0.000000040 -0.000000830 -0.000000522 48 1 -0.000000104 0.000001564 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000860 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 0.000000091 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= 3.46D-11 DEPred=-1.06D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.81245709D-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= 3.16376079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 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-0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 -0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 -0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.972918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717601 2.594864 2 9 0 -3.548891 -0.960007 1.777154 3 9 0 -6.994212 -0.946789 -1.385134 4 8 0 -0.814730 0.224328 -1.276508 5 7 0 -2.100897 2.015154 0.698653 6 7 0 1.550642 -1.061461 0.252432 7 7 0 -1.835331 2.723430 -0.423126 8 7 0 -3.641118 3.568936 0.632066 9 7 0 8.615209 1.016016 -1.665437 10 6 0 -1.510278 -0.227862 -0.142810 11 6 0 -0.881167 -1.590427 0.278637 12 6 0 -1.349924 0.812084 0.993759 13 6 0 -2.997592 -0.431974 -0.467433 14 6 0 -0.814175 -2.562917 -0.903288 15 6 0 0.483996 -1.421565 0.894141 16 6 0 -3.942760 -0.784124 0.493867 17 6 0 -3.470346 -0.264306 -1.768854 18 6 0 2.651110 -0.991325 1.079926 19 6 0 -5.287149 -0.962641 0.219552 20 6 0 -4.810674 -0.434034 -2.097309 21 6 0 -3.184561 2.525715 1.303067 22 6 0 2.406356 -1.310047 2.386944 23 6 0 -5.698074 -0.780121 -1.091670 24 6 0 3.944754 -0.575512 0.504435 25 6 0 -2.785585 3.642716 -0.415860 26 6 0 5.143237 -0.716552 1.213980 27 6 0 3.977274 -0.024058 -0.781755 28 6 0 6.345938 -0.307048 0.661185 29 6 0 5.175259 0.386857 -1.344808 30 6 0 6.365639 0.248591 -0.623062 31 6 0 7.609868 0.672960 -1.200404 32 1 0 -1.538171 -2.008870 1.046692 33 1 0 -0.293295 1.071695 1.084121 34 1 0 -1.708861 0.423958 1.946042 35 1 0 -0.148194 -2.172053 -1.673117 36 1 0 -1.807152 -2.710102 -1.334751 37 1 0 -0.434978 -3.531404 -0.568733 38 1 0 -0.996060 1.174843 -1.371535 39 1 0 -2.754120 -0.000399 -2.537227 40 1 0 -5.985250 -1.232200 1.001567 41 1 0 -5.166307 -0.301528 -3.111723 42 1 0 -3.592540 2.113102 2.214421 43 1 0 3.089863 -1.315498 3.222834 44 1 0 -2.856101 4.391348 -1.191429 45 1 0 5.145773 -1.161744 2.202967 46 1 0 3.049072 0.078177 -1.331573 47 1 0 7.270713 -0.420697 1.215318 48 1 0 5.193839 0.815773 -2.340305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442564 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605631 4.266513 6.290415 0.000000 5 N 5.066114 3.480148 6.087677 2.960160 0.000000 6 N 2.560480 5.323562 8.701110 3.096109 4.795666 7 N 5.960114 4.620089 6.403907 2.831148 1.352985 8 N 7.148115 4.672371 5.975291 4.776769 2.188824 9 N 9.352004 12.795367 15.734841 9.471102 11.019171 10 C 3.850978 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124057 6.368024 2.390863 3.829409 12 C 3.657735 2.930780 6.372657 2.405411 1.448595 13 C 5.008648 2.370848 4.132818 2.418723 2.855216 14 C 3.924681 4.151237 6.406006 2.812122 5.018028 15 C 1.746906 4.154145 7.832248 3.017842 4.304756 16 C 5.227054 1.353844 3.587264 3.733066 3.357135 17 C 6.243276 3.614462 3.609800 2.744716 3.627661 18 C 2.535912 6.239160 9.955438 4.363787 5.636121 19 C 6.532835 2.334024 2.342933 4.863088 4.387368 20 C 7.389340 4.108552 2.353285 4.132157 4.599871 21 C 5.930212 3.536630 5.813618 4.191263 1.341758 22 C 1.716892 5.996611 10.135641 5.113764 5.850010 23 C 7.487791 3.589080 1.339356 4.989001 4.894742 24 C 3.983820 7.610675 11.107174 5.144336 6.580211 25 C 7.092867 5.155288 6.302030 4.038609 2.088036 26 C 4.711249 8.713755 12.414753 6.525730 7.759205 27 C 4.967388 8.004197 11.026741 4.823875 6.579829 28 C 6.084897 9.978947 13.511340 7.437215 8.760311 29 C 6.286412 9.363305 12.242396 5.992582 7.731075 30 C 6.763060 10.272276 13.434855 7.210082 8.749281 31 C 8.194839 11.664062 14.694791 8.436878 9.985332 32 H 2.779297 2.382579 6.067139 3.302696 4.078058 33 H 3.339792 3.899617 7.421172 2.561736 2.075120 34 H 3.325787 2.308591 6.396141 3.350246 2.059508 35 H 4.385399 4.993813 6.960760 2.518772 5.193366 36 H 4.793108 3.972461 5.478815 3.098254 5.152579 37 H 3.834850 4.670302 7.097204 3.840662 5.928395 38 H 5.210824 4.581350 6.362337 0.972311 2.492482 39 H 6.448012 4.490700 4.494591 2.324038 3.867826 40 H 6.939644 2.571278 2.606877 5.834842 5.072008 41 H 8.342146 5.191410 2.595903 4.751922 5.411351 42 H 5.804319 3.104368 5.821606 4.844613 2.128883 43 H 2.454333 6.803633 11.093147 6.153128 6.663987 44 H 8.041791 6.158688 6.757011 4.640958 3.128745 45 H 4.446546 8.707422 12.660960 7.039569 8.054183 46 H 4.890842 7.367165 10.095593 3.866957 5.864800 47 H 6.788565 10.847596 14.509556 8.485259 9.696771 48 H 7.106885 9.825588 12.351824 6.130609 7.992931 6 7 8 9 10 6 N 0.000000 7 N 5.123143 0.000000 8 N 6.966998 2.255919 0.000000 9 N 7.609352 10.661726 12.728451 0.000000 10 C 3.196926 2.982342 4.422283 10.314606 0.000000 11 C 2.488813 4.473507 5.861848 10.037636 1.558840 12 C 3.531716 2.428256 3.602863 10.315851 1.548868 13 C 4.647676 3.362944 4.198846 11.763887 1.535951 14 C 3.030251 5.405440 6.924488 10.114490 2.552522 15 C 1.295840 4.929042 6.479995 8.866221 2.545058 16 C 5.505695 4.193456 4.365686 12.868787 2.575220 17 C 5.470958 3.662079 4.526292 12.153624 2.547001 18 C 1.378657 6.015541 7.783873 6.865633 4.403987 19 C 6.838584 5.090697 4.838881 14.168409 3.864707 20 C 6.810381 4.650283 4.984086 13.510865 3.841248 21 C 6.032728 2.199831 1.321740 12.260741 3.532134 22 C 2.313047 6.492869 7.965928 7.770600 4.786523 23 C 7.377645 5.257623 5.110443 14.436945 4.329314 24 C 2.455896 6.719582 8.645125 5.390218 5.504286 25 C 6.432632 1.322165 1.354816 11.766015 4.084402 26 C 3.735006 7.950724 9.791267 4.831918 6.808006 27 C 2.834482 6.439230 8.540982 4.834573 5.528382 28 C 4.871456 8.791626 10.712860 3.509025 7.897645 29 C 4.217422 7.446976 9.579256 3.511681 6.820489 30 C 5.066253 8.568590 10.617684 2.595390 7.904917 31 C 6.467856 9.696411 11.761348 1.159592 9.225348 32 H 3.327041 4.964205 5.975467 10.936028 2.141887 33 H 2.939756 2.716229 4.201009 9.323337 2.162234 34 H 3.962215 3.304016 3.918039 10.953526 2.197182 35 H 2.797713 5.326787 7.104459 9.325292 2.824357 36 H 4.063490 5.509549 6.830674 11.073342 2.769544 37 H 3.273778 6.411329 7.882644 10.187624 3.500153 38 H 3.758193 2.000495 4.091751 9.617073 1.934364 39 H 5.238228 3.568311 4.855031 11.447915 2.707789 40 H 7.574961 5.907503 5.355595 15.011355 4.726909 41 H 7.550658 5.241595 5.596663 13.919692 4.710246 42 H 6.354492 3.227528 2.150735 12.856362 3.920774 43 H 3.355149 7.339176 8.710676 7.736963 5.802741 44 H 7.158019 2.101002 2.148895 11.966975 4.924220 45 H 4.091406 8.409920 10.102302 5.634197 7.118835 46 H 2.460312 5.628503 7.797430 5.654457 4.721704 47 H 5.835832 9.771902 11.632944 3.488634 8.887490 48 H 4.849656 7.531531 9.719637 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529343 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891777 3.867121 2.493729 0.000000 16 C 3.173295 3.085543 1.393360 3.860595 4.490292 17 C 3.557340 3.645112 1.394742 3.617743 4.905875 18 C 3.671235 4.389531 5.883454 4.290832 2.217207 19 C 4.450874 4.387572 2.448597 4.881511 5.828532 20 C 4.735334 4.804613 2.437984 4.682930 6.160967 21 C 4.826770 2.529446 3.452181 6.031659 5.404308 22 C 3.915531 4.533657 6.174232 4.771492 2.436466 23 C 5.073157 5.078439 2.793471 5.202530 6.524789 24 C 4.936654 5.495314 7.011512 5.345921 3.583926 25 C 5.612034 3.472841 4.080528 6.529466 6.168728 26 C 6.158893 6.674306 8.317525 6.586550 4.723120 27 C 5.213673 5.677201 6.993851 5.423888 4.118816 28 C 7.350133 7.783916 9.412276 7.668360 5.971498 29 C 6.574612 6.944618 8.260494 6.690996 5.503747 30 C 7.530687 7.903262 9.389222 7.715753 6.299608 31 C 8.911126 9.225594 10.690011 9.029047 7.717008 32 H 1.093918 2.827723 2.628513 2.152572 2.111246 33 H 2.842761 1.091800 3.461440 4.175107 2.618515 34 H 2.742821 1.089183 2.866760 4.223810 3.053044 35 H 2.164459 4.178691 3.549735 1.090386 2.748401 36 H 2.171207 4.246977 2.712795 1.092624 3.446396 37 H 2.164373 4.705783 4.022899 1.092559 2.726891 38 H 3.222264 2.418973 2.721285 3.771364 3.750358 39 H 3.737009 3.885841 2.128282 3.605502 4.927413 40 H 5.167458 5.066104 3.424095 5.669153 6.472908 41 H 5.614109 5.714883 3.422368 5.378858 7.016220 42 H 4.981458 2.865657 3.744825 6.269336 5.554742 43 H 4.951057 5.404358 7.173270 5.815708 3.496371 44 H 6.468624 4.455867 4.879409 7.253571 7.021097 45 H 6.341200 6.895814 8.601046 6.865354 4.848989 46 H 4.563310 5.029608 6.129367 4.699306 3.712498 47 H 8.288473 8.711154 10.405280 8.628036 6.867635 48 H 7.039485 7.344169 8.494943 7.041078 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623105 6.790900 0.000000 19 C 1.383653 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129182 2.423695 0.000000 21 C 3.490660 4.159638 6.817215 4.214677 4.792380 22 C 6.646173 7.273229 1.367401 8.000518 8.541747 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890280 7.761985 1.475671 9.244407 9.134911 25 C 4.665144 4.190980 7.298587 5.279288 4.852642 26 C 9.114739 9.126644 2.510810 10.480572 10.494036 27 C 8.058030 7.516590 2.481969 9.365526 8.895324 28 C 10.301112 10.112683 3.780917 11.659912 11.493276 29 C 9.374977 8.680456 3.761655 10.664443 10.047834 30 C 10.420035 9.915771 4.270280 11.745831 11.293775 31 C 11.766770 11.134306 5.706052 13.077634 12.501989 32 H 2.754571 3.834592 4.311216 3.979144 4.803553 33 H 4.136552 4.474150 3.595218 5.461188 5.726729 34 H 2.925505 4.168572 4.665033 4.208036 5.167793 35 H 4.584856 3.832148 4.099935 5.608363 4.993933 36 H 3.407941 2.989411 5.353593 4.192834 3.844883 37 H 4.580524 4.618190 4.323658 5.546485 5.574671 38 H 4.000040 2.889828 4.899367 5.051122 4.203154 39 H 3.348824 1.083062 6.578924 3.865485 2.147319 40 H 2.151812 3.864814 8.640074 1.082384 3.408772 41 H 3.838000 2.163553 8.897063 3.398392 1.083083 42 H 3.387754 4.640418 7.064539 4.038736 5.153907 43 H 7.562236 8.310133 2.211255 8.906096 9.565531 44 H 5.550366 4.731367 8.028798 6.046988 5.284438 45 H 9.255542 9.529861 2.741096 10.621649 10.869809 46 H 7.277466 6.543037 2.667871 8.542943 7.913553 47 H 11.242533 11.148995 4.656681 12.608931 12.527313 48 H 9.698950 8.749927 4.629152 10.934657 10.085203 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 4.793857 8.835347 0.000000 24 C 7.815533 2.539695 9.776172 0.000000 25 C 2.088440 7.703365 5.338613 7.996115 0.000000 26 C 8.937139 3.036214 11.083956 1.399895 9.193793 27 C 7.882873 3.763270 9.709790 1.399801 7.701647 28 C 9.963281 4.416397 12.180087 2.421224 10.007266 29 C 9.026214 4.946946 10.938705 2.420743 8.650931 30 C 10.005078 5.212045 12.116559 2.794831 9.762578 31 C 11.234757 6.624041 13.387479 4.230629 10.839761 32 H 4.831023 4.224207 4.836031 5.693069 5.969549 33 H 3.243690 3.828598 6.113503 4.583709 3.882216 34 H 2.647355 4.487336 5.156677 5.919505 4.135011 35 H 6.336104 4.873693 5.751236 4.903356 6.507539 36 H 6.022385 5.793515 4.350079 6.404959 6.493072 37 H 6.910321 4.663007 5.961811 5.391757 7.550942 38 H 3.710510 5.645997 5.099915 5.567284 3.194700 39 H 4.616751 7.252114 3.371122 7.379525 4.215860 40 H 4.696455 8.505550 2.160668 9.964104 6.000980 41 H 5.604550 9.412634 2.142998 9.806278 5.337843 42 H 1.080399 6.909014 4.871780 8.183123 3.147900 43 H 7.603211 1.079780 9.804561 2.944166 8.505579 44 H 3.132249 8.544245 5.901767 8.590535 1.080246 45 H 9.154323 2.749590 11.339721 2.161278 9.635742 46 H 7.196524 4.020898 8.792428 2.144873 6.898384 47 H 10.862862 5.081891 13.177283 3.404603 10.968190 48 H 9.294925 5.885240 11.078796 3.404178 8.681377 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724559 4.787476 6.794058 6.022772 6.923394 34 H 6.984835 6.322477 8.189323 7.630346 8.475176 35 H 6.201052 4.735810 7.148493 5.915653 7.027955 36 H 7.666692 6.401579 8.731054 7.638410 8.720945 37 H 6.497533 5.640463 7.608548 6.886931 7.780727 38 H 6.924827 5.149685 7.760985 6.221480 7.457398 39 H 8.772268 6.956573 9.650644 8.027882 9.321805 40 H 11.142452 10.192729 12.370528 11.518845 12.544984 41 H 11.187968 9.439852 12.114728 10.513983 11.810243 42 H 9.236971 8.417042 10.346159 9.618853 10.521077 43 H 2.934378 4.300238 4.263923 5.301909 5.288478 44 H 9.791121 8.146081 10.496886 8.975645 10.125511 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236385 3.322799 0.000000 34 H 9.838742 2.599349 1.779409 0.000000 35 H 8.276780 3.058763 4.259732 4.719457 0.000000 36 H 10.007169 2.497068 4.737583 4.538238 1.776550 37 H 9.099189 2.478860 4.892905 4.857135 1.774753 38 H 8.622249 4.034567 2.556319 3.475375 3.465767 39 H 10.471522 4.284503 4.507683 4.623024 3.500517 40 H 13.903437 4.514616 6.141099 4.682136 6.489105 41 H 12.955054 5.776746 6.575491 6.169380 5.545260 42 H 11.799533 4.751281 3.639660 2.544303 6.733426 43 H 6.629438 5.160917 4.660316 5.261526 5.932035 44 H 11.106890 6.907164 4.771394 5.186527 7.116390 45 H 4.584848 6.835913 5.985276 7.040346 6.638587 46 H 4.601286 5.572675 4.241942 5.787940 3.924627 47 H 2.673354 8.952495 7.710944 9.048765 8.151716 48 H 2.675251 8.048000 6.473085 8.134713 6.157073 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112104 4.660621 2.414706 0.000000 40 H 5.009898 6.209485 6.026399 4.947787 0.000000 41 H 4.499198 6.267724 4.753828 2.497872 4.296041 42 H 6.248802 7.041065 4.525607 5.267636 4.288021 43 H 6.833539 5.631228 6.633611 8.310231 9.343375 44 H 7.179932 8.307803 3.719959 4.594455 6.798905 45 H 7.953365 6.666513 7.480562 9.285821 11.195892 46 H 5.599770 5.074407 4.191345 5.927632 9.422293 47 H 9.703188 8.499236 8.807786 10.712400 13.282499 48 H 7.902961 7.329392 6.275531 7.992182 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055987 0.000000 43 H 10.455577 7.578041 0.000000 44 H 5.572043 4.163240 9.349241 0.000000 45 H 11.632922 9.331820 2.300116 10.314491 0.000000 46 H 8.414604 7.799103 4.763047 7.313970 4.292613 47 H 13.168786 11.199491 4.723377 11.467369 2.457635 48 H 10.448734 9.981435 6.318033 8.882915 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629145 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522668527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100926242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2320 2107. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000064 -0.000001672 -0.000000962 2 9 0.000000194 -0.000001306 -0.000000508 3 9 -0.000000210 0.000000962 -0.000000306 4 8 -0.000000259 0.000001058 0.000000105 5 7 -0.000000173 -0.000000283 0.000001134 6 7 -0.000000016 -0.000000259 -0.000000650 7 7 0.000000163 0.000000216 0.000002326 8 7 -0.000000368 -0.000000118 0.000002767 9 7 -0.000000056 0.000001185 0.000000424 10 6 -0.000000058 0.000000182 0.000000159 11 6 0.000000014 -0.000000299 -0.000000831 12 6 -0.000000069 -0.000000580 0.000000541 13 6 -0.000000061 0.000000138 0.000000004 14 6 -0.000000030 0.000000551 -0.000001590 15 6 0.000000199 -0.000000687 -0.000001150 16 6 0.000000282 -0.000000395 -0.000000470 17 6 -0.000000116 0.000001218 0.000000008 18 6 0.000000082 -0.000000627 -0.000000723 19 6 -0.000000129 -0.000000307 -0.000000445 20 6 0.000000007 0.000001559 -0.000000067 21 6 0.000000329 -0.000001299 0.000001925 22 6 0.000000113 -0.000001607 -0.000000961 23 6 0.000000079 0.000000613 -0.000000077 24 6 -0.000000072 -0.000000365 -0.000000525 25 6 0.000000325 -0.000000088 0.000002384 26 6 -0.000000061 -0.000000811 -0.000000550 27 6 -0.000000075 0.000000388 -0.000000059 28 6 0.000000114 -0.000000484 -0.000000217 29 6 -0.000000244 0.000000919 -0.000000022 30 6 -0.000000078 0.000000408 0.000000054 31 6 0.000000177 0.000000810 0.000000024 32 1 -0.000000062 -0.000000680 -0.000001198 33 1 -0.000000050 -0.000000763 0.000000785 34 1 0.000000116 -0.000001341 0.000000431 35 1 -0.000000063 0.000001077 -0.000001355 36 1 -0.000000020 0.000000867 -0.000001644 37 1 -0.000000013 0.000000358 -0.000002259 38 1 0.000000053 0.000000835 0.000000904 39 1 -0.000000103 0.000001814 0.000000251 40 1 0.000000068 -0.000000767 -0.000000484 41 1 -0.000000150 0.000002152 0.000000097 42 1 -0.000000008 -0.000001514 0.000001588 43 1 0.000000120 -0.000002140 -0.000000914 44 1 -0.000000078 0.000000848 0.000003104 45 1 0.000000113 -0.000001400 -0.000000953 46 1 0.000000015 0.000000857 0.000000015 47 1 0.000000075 -0.000000763 -0.000000487 48 1 -0.000000077 0.000001537 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000776 RMS 0.000000160 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= 1.18D-11 DEPred=-3.97D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.17001172D-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= 3.16376078D-03 Quartic linear search produced a step of -0.52275. Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 -0.00000 0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 -0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 -0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 0.00000 0.00000 -0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 -0.00000 -0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 -0.00000 1.94787 A26 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 -0.00000 0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 A41 2.15906 0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 -0.00000 0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 0.00000 -0.00000 2.21333 A57 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 -0.00000 0.00000 -0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 0.00000 -0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 -0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.10033 0.00000 -0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 -0.00000 0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D1 0.00689 0.00000 -0.00000 0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 0.00000 -0.00000 0.00000 3.12239 D5 -2.82996 0.00000 0.00001 -0.00000 0.00001 -2.82996 D6 -0.74462 0.00000 0.00001 -0.00000 0.00001 -0.74461 D7 1.37090 -0.00000 0.00001 -0.00000 0.00001 1.37091 D8 3.03571 0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01154 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.940885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717594 2.594869 2 9 0 -3.548887 -0.960043 1.777147 3 9 0 -6.994214 -0.946774 -1.385136 4 8 0 -0.814727 0.224325 -1.276502 5 7 0 -2.100898 2.015150 0.698652 6 7 0 1.550642 -1.061465 0.252434 7 7 0 -1.835319 2.723426 -0.423123 8 7 0 -3.641113 3.568936 0.632052 9 7 0 8.615204 1.016020 -1.665445 10 6 0 -1.510277 -0.227867 -0.142807 11 6 0 -0.881167 -1.590432 0.278642 12 6 0 -1.349929 0.812078 0.993764 13 6 0 -2.997591 -0.431978 -0.467433 14 6 0 -0.814175 -2.562924 -0.903282 15 6 0 0.483997 -1.421568 0.894144 16 6 0 -3.942758 -0.784142 0.493863 17 6 0 -3.470347 -0.264289 -1.768850 18 6 0 2.651110 -0.991324 1.079927 19 6 0 -5.287147 -0.962655 0.219547 20 6 0 -4.810675 -0.434009 -2.097306 21 6 0 -3.184566 2.525713 1.303057 22 6 0 2.406356 -1.310040 2.386947 23 6 0 -5.698074 -0.780113 -1.091671 24 6 0 3.944754 -0.575511 0.504435 25 6 0 -2.785571 3.642714 -0.415866 26 6 0 5.143236 -0.716544 1.213981 27 6 0 3.977272 -0.024064 -0.781758 28 6 0 6.345937 -0.307040 0.661183 29 6 0 5.175256 0.386851 -1.344813 30 6 0 6.365637 0.248592 -0.623067 31 6 0 7.609865 0.672962 -1.200410 32 1 0 -1.538171 -2.008873 1.046698 33 1 0 -0.293301 1.071688 1.084134 34 1 0 -1.708873 0.423952 1.946044 35 1 0 -0.148195 -2.172061 -1.673113 36 1 0 -1.807153 -2.710110 -1.334744 37 1 0 -0.434978 -3.531410 -0.568725 38 1 0 -0.996052 1.174841 -1.371526 39 1 0 -2.754122 -0.000368 -2.537220 40 1 0 -5.985247 -1.232227 1.001559 41 1 0 -5.166310 -0.301485 -3.111717 42 1 0 -3.592555 2.113100 2.214407 43 1 0 3.089863 -1.315485 3.222838 44 1 0 -2.856077 4.391347 -1.191435 45 1 0 5.145774 -1.161729 2.202970 46 1 0 3.049070 0.078165 -1.331577 47 1 0 7.270711 -0.420683 1.215318 48 1 0 5.193835 0.815761 -2.340313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442556 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605626 4.266513 6.290416 0.000000 5 N 5.066110 3.480171 6.087668 2.960156 0.000000 6 N 2.560480 5.323555 8.701112 3.096106 4.795666 7 N 5.960103 4.620113 6.403907 2.831143 1.352985 8 N 7.148114 4.672407 5.975280 4.776763 2.188824 9 N 9.352005 12.795366 15.734836 9.471096 11.019168 10 C 3.850976 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124042 6.368029 2.390864 3.829409 12 C 3.657730 2.930788 6.372650 2.405412 1.448594 13 C 5.008648 2.370848 4.132818 2.418724 2.855214 14 C 3.924683 4.151214 6.406012 2.812126 5.018028 15 C 1.746906 4.154137 7.832252 3.017839 4.304756 16 C 5.227053 1.353844 3.587265 3.733066 3.357145 17 C 6.243280 3.614462 3.609800 2.744716 3.627644 18 C 2.535912 6.239155 9.955440 4.363781 5.636118 19 C 6.532835 2.334024 2.342933 4.863088 4.387373 20 C 7.389346 4.108552 2.353286 4.132157 4.599854 21 C 5.930214 3.536663 5.813602 4.191259 1.341758 22 C 1.716892 5.996606 10.135644 5.113758 5.850005 23 C 7.487796 3.589080 1.339357 4.989001 4.894735 24 C 3.983820 7.610671 11.107174 5.144330 6.580209 25 C 7.092859 5.155320 6.302028 4.038602 2.088036 26 C 4.711249 8.713751 12.414754 6.525724 7.759201 27 C 4.967388 8.004194 11.026738 4.823870 6.579829 28 C 6.084898 9.978944 13.511339 7.437209 8.760307 29 C 6.286412 9.363302 12.242392 5.992577 7.731075 30 C 6.763060 10.272274 13.434852 7.210076 8.749279 31 C 8.194840 11.664060 14.694787 8.436872 9.985330 32 H 2.779298 2.382558 6.067147 3.302696 4.078058 33 H 3.339780 3.899620 7.421166 2.561740 2.075120 34 H 3.325789 2.308597 6.396130 3.350247 2.059509 35 H 4.385402 4.993795 6.960763 2.518775 5.193366 36 H 4.793109 3.972434 5.478822 3.098259 5.152578 37 H 3.834854 4.670276 7.097213 3.840665 5.928394 38 H 5.210814 4.581358 6.362341 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324038 3.867801 40 H 6.939643 2.571278 2.606877 5.834842 5.072019 41 H 8.342154 5.191410 2.595902 4.751922 5.411327 42 H 5.804327 3.104402 5.821583 4.844610 2.128884 43 H 2.454333 6.803629 11.093150 6.153121 6.663981 44 H 8.041780 6.158720 6.757013 4.640950 3.128744 45 H 4.446547 8.707418 12.660963 7.039562 8.054178 46 H 4.890842 7.367162 10.095589 3.866953 5.864803 47 H 6.788565 10.847593 14.509556 8.485253 9.696767 48 H 7.106885 9.825586 12.351818 6.130604 7.992932 6 7 8 9 10 6 N 0.000000 7 N 5.123135 0.000000 8 N 6.966997 2.255920 0.000000 9 N 7.609352 10.661709 12.728441 0.000000 10 C 3.196925 2.982341 4.422282 10.314604 0.000000 11 C 2.488813 4.473506 5.861849 10.037636 1.558840 12 C 3.531720 2.428255 3.602863 10.315856 1.548867 13 C 4.647676 3.362947 4.198845 11.763883 1.535951 14 C 3.030251 5.405440 6.924488 10.114491 2.552523 15 C 1.295839 4.929036 6.479996 8.866221 2.545057 16 C 5.505692 4.193471 4.365704 12.868785 2.575219 17 C 5.470961 3.662067 4.526268 12.153618 2.547002 18 C 1.378657 6.015528 7.783870 6.865633 4.403986 19 C 6.838582 5.090710 4.838895 14.168406 3.864707 20 C 6.810384 4.650272 4.984058 13.510860 3.841248 21 C 6.032731 2.199831 1.321740 12.260740 3.532133 22 C 2.313047 6.492854 7.965924 7.770600 4.786520 23 C 7.377646 5.257624 5.110434 14.436940 4.329314 24 C 2.455896 6.719568 8.645120 5.390219 5.504284 25 C 6.432625 1.322165 1.354817 11.765996 4.084401 26 C 3.735007 7.950707 9.791260 4.831918 6.808004 27 C 2.834481 6.439219 8.540978 4.834573 5.528381 28 C 4.871456 8.791609 10.712852 3.509026 7.897643 29 C 4.217421 7.446963 9.579250 3.511681 6.820488 30 C 5.066253 8.568574 10.617677 2.595391 7.904916 31 C 6.467857 9.696395 11.761339 1.159592 9.225346 32 H 3.327041 4.964204 5.975470 10.936029 2.141887 33 H 2.939761 2.716226 4.201008 9.323345 2.162234 34 H 3.962225 3.304016 3.918041 10.953537 2.197181 35 H 2.797713 5.326786 7.104456 9.325293 2.824357 36 H 4.063490 5.509551 6.830674 11.073343 2.769545 37 H 3.273778 6.411328 7.882644 10.187626 3.500153 38 H 3.758186 2.000488 4.091744 9.617061 1.934365 39 H 5.238234 3.568285 4.854994 11.447909 2.707789 40 H 7.574957 5.907521 5.355620 15.011353 4.726909 41 H 7.550664 5.241576 5.596623 13.919686 4.710246 42 H 6.354501 3.227528 2.150735 12.856369 3.920773 43 H 3.355149 7.339159 8.710670 7.736964 5.802738 44 H 7.158009 2.101002 2.148895 11.966947 4.924219 45 H 4.091407 8.409902 10.102294 5.634197 7.118833 46 H 2.460311 5.628495 7.797427 5.654457 4.721703 47 H 5.835832 9.771883 11.632935 3.488634 8.887488 48 H 4.849656 7.531521 9.719631 3.493039 7.131852 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173289 3.085544 1.393359 3.860584 4.490289 17 C 3.557349 3.645103 1.394742 3.617759 4.905881 18 C 3.671235 4.389533 5.883453 4.290833 2.217207 19 C 4.450872 4.387570 2.448597 4.881504 5.828531 20 C 4.735343 4.804603 2.437983 4.682946 6.160973 21 C 4.826771 2.529446 3.452178 6.031659 5.404312 22 C 3.915531 4.533655 6.174231 4.771494 2.436466 23 C 5.073161 5.078432 2.793470 5.202535 6.524793 24 C 4.936654 5.495317 7.011510 5.345922 3.583926 25 C 5.612033 3.472841 4.080530 6.529465 6.168723 26 C 6.158894 6.674308 8.317524 6.586553 4.723121 27 C 5.213673 5.677207 6.993848 5.423887 4.118815 28 C 7.350133 7.783918 9.412274 7.668362 5.971498 29 C 6.574611 6.944624 8.260491 6.690995 5.503746 30 C 7.530687 7.903266 9.389219 7.715753 6.299608 31 C 8.911126 9.225598 10.690008 9.029047 7.717008 32 H 1.093918 2.827720 2.628516 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175109 2.618514 34 H 2.742822 1.089183 2.866755 4.223810 3.053050 35 H 2.164460 4.178694 3.549734 1.090386 2.748402 36 H 2.171207 4.246976 2.712795 1.092624 3.446396 37 H 2.164373 4.705783 4.022900 1.092559 2.726891 38 H 3.222265 2.418972 2.721289 3.771368 3.750353 39 H 3.737023 3.885830 2.128282 3.605529 4.927421 40 H 5.167452 5.066105 3.424095 5.669141 6.472905 41 H 5.614122 5.714872 3.422368 5.378881 7.016229 42 H 4.981462 2.865658 3.744819 6.269336 5.554749 43 H 4.951057 5.404355 7.173269 5.815710 3.496371 44 H 6.468622 4.455866 4.879413 7.253570 7.021090 45 H 6.341201 6.895814 8.601045 6.865358 4.848990 46 H 4.563309 5.029616 6.129364 4.699304 3.712497 47 H 8.288474 8.711156 10.405278 8.628039 6.867636 48 H 7.039484 7.344177 8.494939 7.041076 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623103 6.790902 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129185 2.423695 0.000000 21 C 3.490672 4.159615 6.817217 4.214683 4.792354 22 C 6.646171 7.273231 1.367401 8.000518 8.541750 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890277 7.761984 1.475671 9.244405 9.134912 25 C 4.665163 4.190961 7.298575 5.279304 4.852624 26 C 9.114737 9.126644 2.510810 10.480571 10.494036 27 C 8.058027 7.516588 2.481969 9.365523 8.895321 28 C 10.301110 10.112681 3.780917 11.659910 11.493275 29 C 9.374974 8.680452 3.761655 10.664439 10.047830 30 C 10.420033 9.915768 4.270280 11.745829 11.293772 31 C 11.766767 11.134301 5.706053 13.077631 12.501985 32 H 2.754566 3.834604 4.311216 3.979142 4.803565 33 H 4.136552 4.474145 3.595218 5.461186 5.726722 34 H 2.925502 4.168562 4.665042 4.208030 5.167780 35 H 4.584846 3.832160 4.099936 5.608355 4.993945 36 H 3.407926 2.989432 5.353594 4.192825 3.844903 37 H 4.580512 4.618208 4.323660 5.546478 5.574690 38 H 4.000046 2.889827 4.899356 5.051129 4.203154 39 H 3.348824 1.083062 6.578927 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897068 3.398392 1.083083 42 H 3.387761 4.640393 7.064548 4.038735 5.153877 43 H 7.562234 8.310134 2.211255 8.906096 9.565534 44 H 5.550387 4.731351 8.028782 6.047008 5.284422 45 H 9.255540 9.529863 2.741096 10.621649 10.869812 46 H 7.277463 6.543034 2.667870 8.542939 7.913549 47 H 11.242531 11.148994 4.656681 12.608929 12.527312 48 H 9.698947 8.749921 4.629152 10.934653 10.085197 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793843 8.835349 0.000000 24 C 7.815534 2.539695 9.776172 0.000000 25 C 2.088440 7.703352 5.338612 7.996102 0.000000 26 C 8.937139 3.036215 11.083956 1.399895 9.193776 27 C 7.882876 3.763270 9.709787 1.399801 7.701635 28 C 9.963281 4.416397 12.180086 2.421224 10.007248 29 C 9.026215 4.946947 10.938701 2.420743 8.650916 30 C 10.005079 5.212046 12.116557 2.794831 9.762561 31 C 11.234757 6.624042 13.387475 4.230629 10.839743 32 H 4.831025 4.224208 4.836038 5.693069 5.969550 33 H 3.243690 3.828590 6.113498 4.583713 3.882213 34 H 2.647357 4.487342 5.156666 5.919515 4.135012 35 H 6.336104 4.873695 5.751238 4.903357 6.507536 36 H 6.022383 5.793517 4.350085 6.404960 6.493073 37 H 6.910321 4.663011 5.961818 5.391759 7.550941 38 H 3.710505 5.645984 5.099919 5.567272 3.194693 39 H 4.616719 7.252117 3.371122 7.379525 4.215825 40 H 4.696470 8.505549 2.160668 9.964102 6.001005 41 H 5.604515 9.412638 2.142998 9.806280 5.337812 42 H 1.080399 6.909022 4.871760 8.183132 3.147900 43 H 7.603211 1.079780 9.804562 2.944166 8.505564 44 H 3.132249 8.544228 5.901771 8.590515 1.080246 45 H 9.154323 2.749591 11.339723 2.161278 9.635725 46 H 7.196527 4.020897 8.792424 2.144873 6.898375 47 H 10.862862 5.081892 13.177283 3.404603 10.968171 48 H 9.294927 5.885240 11.078790 3.404178 8.681364 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074900 7.518572 8.387755 33 H 5.724559 4.787486 6.794060 6.022782 6.923401 34 H 6.984845 6.322489 8.189333 7.630358 8.475187 35 H 6.201055 4.735809 7.148496 5.915652 7.027956 36 H 7.666695 6.401578 8.731056 7.638409 8.720946 37 H 6.497537 5.640462 7.608551 6.886931 7.780729 38 H 6.924814 5.149675 7.760971 6.221470 7.457385 39 H 8.772268 6.956571 9.650643 8.027877 9.321801 40 H 11.142450 10.192726 12.370526 11.518841 12.544982 41 H 11.187970 9.439850 12.114728 10.513978 11.810240 42 H 9.236979 8.417051 10.346168 9.618861 10.521085 43 H 2.934379 4.300238 4.263924 5.301910 5.288479 44 H 9.791098 8.146063 10.496861 8.975624 10.125486 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236392 3.322794 0.000000 34 H 9.838753 2.599347 1.779409 0.000000 35 H 8.276781 3.058763 4.259738 4.719459 0.000000 36 H 10.007169 2.497067 4.737585 4.538234 1.776550 37 H 9.099191 2.478859 4.892906 4.857135 1.774753 38 H 8.622237 4.034568 2.556319 3.475374 3.465771 39 H 10.471517 4.284518 4.507677 4.623013 3.500541 40 H 13.903434 4.514610 6.141099 4.682131 6.489093 41 H 12.955049 5.776762 6.575483 6.169366 5.545278 42 H 11.799541 4.751284 3.639661 2.544306 6.733426 43 H 6.629439 5.160918 4.660306 5.261532 5.932038 44 H 11.106863 6.907165 4.771391 5.186528 7.116386 45 H 4.584848 6.835915 5.985272 7.040354 6.638591 46 H 4.601286 5.572674 4.241956 5.787953 3.924624 47 H 2.673355 8.952496 7.710945 9.048774 8.151720 48 H 2.675252 8.048000 6.473098 8.134725 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807088 0.000000 39 H 3.112137 4.660650 2.414699 0.000000 40 H 5.009882 6.209470 6.026407 4.947787 0.000000 41 H 4.499227 6.267752 4.753825 2.497872 4.296042 42 H 6.248798 7.041066 4.525602 5.267606 4.288029 43 H 6.833542 5.631233 6.633597 8.310233 9.343374 44 H 7.179935 8.307801 3.719951 4.594420 6.798934 45 H 7.953369 6.666519 7.480548 9.285823 11.195891 46 H 5.599767 5.074404 4.191337 5.927629 9.422290 47 H 9.703191 8.499241 8.807771 10.712399 13.282497 48 H 7.902959 7.329390 6.275522 7.992175 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055949 0.000000 43 H 10.455581 7.578050 0.000000 44 H 5.572013 4.163240 9.349221 0.000000 45 H 11.632926 9.331828 2.300117 10.314468 0.000000 46 H 8.414601 7.799112 4.763047 7.313955 4.292612 47 H 13.168786 11.199499 4.723378 11.467342 2.457635 48 H 10.448727 9.981443 6.318034 8.882894 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525643180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103900929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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 0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3060 370. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3290 553. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 2 cycles NFock= 2 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 0.000000085 -0.000001726 -0.000001078 2 9 0.000000023 -0.000001101 -0.000000383 3 9 -0.000000096 0.000000853 -0.000000290 4 8 -0.000000155 0.000000751 0.000000172 5 7 0.000000014 -0.000000326 0.000001430 6 7 0.000000066 -0.000000203 -0.000000677 7 7 -0.000000177 0.000000226 0.000002263 8 7 -0.000000212 -0.000000288 0.000002626 9 7 -0.000000132 0.000001163 0.000000472 10 6 -0.000000074 0.000000111 0.000000047 11 6 0.000000018 -0.000000163 -0.000000976 12 6 0.000000013 -0.000000522 0.000000639 13 6 -0.000000046 0.000000165 -0.000000185 14 6 -0.000000040 0.000000589 -0.000001621 15 6 0.000000094 -0.000000559 -0.000000918 16 6 0.000000117 -0.000000438 -0.000000399 17 6 -0.000000013 0.000001238 0.000000153 18 6 0.000000000 -0.000000677 -0.000000728 19 6 -0.000000021 -0.000000093 -0.000000314 20 6 -0.000000051 0.000001297 -0.000000061 21 6 0.000000312 -0.000001262 0.000001830 22 6 0.000000147 -0.000001693 -0.000000944 23 6 -0.000000009 0.000000738 -0.000000209 24 6 0.000000029 -0.000000359 -0.000000499 25 6 0.000000236 0.000000252 0.000002410 26 6 -0.000000016 -0.000000823 -0.000000652 27 6 -0.000000050 0.000000467 -0.000000064 28 6 0.000000003 -0.000000502 -0.000000251 29 6 -0.000000206 0.000000916 0.000000063 30 6 -0.000000112 0.000000403 0.000000019 31 6 0.000000226 0.000000857 0.000000037 32 1 0.000000081 -0.000000730 -0.000001224 33 1 0.000000031 -0.000000805 0.000000809 34 1 0.000000074 -0.000001283 0.000000396 35 1 -0.000000053 0.000001104 -0.000001371 36 1 -0.000000036 0.000000879 -0.000001667 37 1 -0.000000016 0.000000358 -0.000002280 38 1 0.000000004 0.000000878 0.000000976 39 1 -0.000000126 0.000001597 0.000000169 40 1 0.000000036 -0.000000670 -0.000000502 41 1 -0.000000129 0.000001996 0.000000059 42 1 0.000000044 -0.000001474 0.000001610 43 1 0.000000135 -0.000002178 -0.000000942 44 1 -0.000000098 0.000000837 0.000003105 45 1 0.000000103 -0.000001480 -0.000000926 46 1 -0.000000035 0.000000887 -0.000000001 47 1 0.000000088 -0.000000801 -0.000000510 48 1 -0.000000075 0.000001592 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000072 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= -3.23D-11 DEPred=-5.94D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.59749132D-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= 3.16376079D-03 Skip linear search -- no minimum in search direction. 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 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 -0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 -0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 0.00000 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-0.00561 -0.00000 0.00000 -0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14102 D123 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 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 0.000017 0.000004 NO Predicted change in Energy=-1.787930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751547 -1.717616 2.594862 2 9 0 -3.548891 -0.960002 1.777159 3 9 0 -6.994218 -0.946769 -1.385123 4 8 0 -0.814730 0.224316 -1.276510 5 7 0 -2.100883 2.015151 0.698649 6 7 0 1.550640 -1.061474 0.252430 7 7 0 -1.835299 2.723432 -0.423122 8 7 0 -3.641100 3.568935 0.632047 9 7 0 8.615193 1.016065 -1.665426 10 6 0 -1.510277 -0.227870 -0.142810 11 6 0 -0.881170 -1.590437 0.278637 12 6 0 -1.349917 0.812077 0.993758 13 6 0 -2.997592 -0.431977 -0.467431 14 6 0 -0.814182 -2.562928 -0.903288 15 6 0 0.483994 -1.421579 0.894139 16 6 0 -3.942761 -0.784120 0.493872 17 6 0 -3.470348 -0.264307 -1.768850 18 6 0 2.651108 -0.991338 1.079923 19 6 0 -5.287151 -0.962629 0.219560 20 6 0 -4.810677 -0.434028 -2.097303 21 6 0 -3.184555 2.525709 1.303049 22 6 0 2.406355 -1.310064 2.386941 23 6 0 -5.698077 -0.780108 -1.091661 24 6 0 3.944750 -0.575518 0.504433 25 6 0 -2.785552 3.642719 -0.415865 26 6 0 5.143232 -0.716545 1.213981 27 6 0 3.977267 -0.024067 -0.781758 28 6 0 6.345931 -0.307029 0.661188 29 6 0 5.175249 0.386859 -1.344809 30 6 0 6.365630 0.248608 -0.623060 31 6 0 7.609855 0.672993 -1.200397 32 1 0 -1.538175 -2.008878 1.046693 33 1 0 -0.293288 1.071681 1.084121 34 1 0 -1.708858 0.423954 1.946040 35 1 0 -0.148200 -2.172065 -1.673118 36 1 0 -1.807159 -2.710111 -1.334750 37 1 0 -0.434987 -3.531416 -0.568733 38 1 0 -0.996050 1.174833 -1.371534 39 1 0 -2.754122 -0.000404 -2.537225 40 1 0 -5.985252 -1.232183 1.001577 41 1 0 -5.166311 -0.301521 -3.111716 42 1 0 -3.592549 2.113091 2.214394 43 1 0 3.089863 -1.315515 3.222831 44 1 0 -2.856054 4.391357 -1.191431 45 1 0 5.145770 -1.161732 2.202969 46 1 0 3.049066 0.078157 -1.331578 47 1 0 7.270705 -0.420665 1.215325 48 1 0 5.193827 0.815773 -2.340307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442565 0.000000 3 F 8.742503 4.676588 0.000000 4 O 4.605632 4.266513 6.290414 0.000000 5 N 5.066115 3.480150 6.087676 2.960157 0.000000 6 N 2.560480 5.323561 8.701110 3.096108 4.795659 7 N 5.960110 4.620099 6.403925 2.831151 1.352985 8 N 7.148119 4.672371 5.975279 4.776760 2.188824 9 N 9.352005 12.795357 15.734834 9.471091 11.019133 10 C 3.850979 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124059 6.368026 2.390863 3.829409 12 C 3.657736 2.930778 6.372655 2.405412 1.448594 13 C 5.008648 2.370848 4.132818 2.418723 2.855217 14 C 3.924680 4.151241 6.406011 2.812121 5.018028 15 C 1.746906 4.154146 7.832249 3.017842 4.304755 16 C 5.227055 1.353844 3.587264 3.733065 3.357137 17 C 6.243276 3.614462 3.609800 2.744715 3.627660 18 C 2.535912 6.239158 9.955438 4.363785 5.636112 19 C 6.532836 2.334024 2.342933 4.863087 4.387368 20 C 7.389340 4.108552 2.353286 4.132156 4.599870 21 C 5.930218 3.536623 5.813596 4.191254 1.341758 22 C 1.716892 5.996610 10.135641 5.113764 5.850006 23 C 7.487792 3.589080 1.339357 4.989000 4.894741 24 C 3.983820 7.610671 11.107172 5.144331 6.580195 25 C 7.092866 5.155297 6.302042 4.038605 2.088036 26 C 4.711250 8.713750 12.414751 6.525724 7.759183 27 C 4.967388 8.004191 11.026736 4.823868 6.579811 28 C 6.084897 9.978940 13.511336 7.437208 8.760284 29 C 6.286411 9.363297 12.242390 5.992573 7.731051 30 C 6.763060 10.272268 13.434850 7.210073 8.749252 31 C 8.194840 11.664053 14.694785 8.436868 9.985299 32 H 2.779297 2.382582 6.067141 3.302696 4.078060 33 H 3.339790 3.899614 7.421170 2.561740 2.075120 34 H 3.325791 2.308587 6.396136 3.350247 2.059509 35 H 4.385399 4.993816 6.960765 2.518770 5.193364 36 H 4.793107 3.972466 5.478822 3.098252 5.152580 37 H 3.834849 4.670308 7.097211 3.840661 5.928395 38 H 5.210821 4.581351 6.362342 0.972311 2.492478 39 H 6.448011 4.490700 4.494592 2.324036 3.867824 40 H 6.939645 2.571278 2.606877 5.834841 5.072008 41 H 8.342146 5.191410 2.595903 4.751920 5.411349 42 H 5.804330 3.104349 5.821565 4.844602 2.128883 43 H 2.454333 6.803632 11.093146 6.153128 6.663982 44 H 8.041788 6.158700 6.757034 4.640956 3.128745 45 H 4.446547 8.707419 12.660961 7.039565 8.054163 46 H 4.890841 7.367160 10.095587 3.866951 5.864788 47 H 6.788565 10.847589 14.509553 8.485252 9.696742 48 H 7.106884 9.825579 12.351816 6.130599 7.992906 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966990 2.255919 0.000000 9 N 7.609353 10.661670 12.728403 0.000000 10 C 3.196923 2.982348 4.422278 10.314595 0.000000 11 C 2.488813 4.473511 5.861846 10.037637 1.558840 12 C 3.531712 2.428256 3.602863 10.315827 1.548868 13 C 4.647675 3.362959 4.198839 11.763877 1.535951 14 C 3.030252 5.405446 6.924483 10.114502 2.552522 15 C 1.295839 4.929038 6.479994 8.866221 2.545058 16 C 5.505694 4.193471 4.365682 12.868778 2.575220 17 C 5.470956 3.662097 4.526280 12.153615 2.547001 18 C 1.378657 6.015523 7.783865 6.865634 4.403984 19 C 6.838584 5.090714 4.838874 14.168400 3.864707 20 C 6.810380 4.650302 4.984072 13.510857 3.841248 21 C 6.032723 2.199830 1.321740 12.260707 3.532126 22 C 2.313047 6.492856 7.965927 7.770600 4.786522 23 C 7.377645 5.257641 5.110431 14.436937 4.329314 24 C 2.455896 6.719554 8.645108 5.390219 5.504280 25 C 6.432621 1.322165 1.354817 11.765955 4.084403 26 C 3.735007 7.950689 9.791245 4.831918 6.808000 27 C 2.834480 6.439200 8.540962 4.834574 5.528375 28 C 4.871456 8.791584 10.712830 3.509026 7.897637 29 C 4.217421 7.446937 9.579226 3.511682 6.820480 30 C 5.066254 8.568545 10.617650 2.595391 7.904908 31 C 6.467857 9.696361 11.761306 1.159592 9.225338 32 H 3.327042 4.964211 5.975468 10.936030 2.141887 33 H 2.939750 2.716222 4.201011 9.323311 2.162234 34 H 3.962214 3.304016 3.918041 10.953507 2.197181 35 H 2.797714 5.326790 7.104451 9.325304 2.824356 36 H 4.063491 5.509560 6.830669 11.073354 2.769545 37 H 3.273780 6.411334 7.882640 10.187643 3.500153 38 H 3.758185 2.000496 4.091742 9.617046 1.934365 39 H 5.238226 3.568326 4.855018 11.447907 2.707788 40 H 7.574961 5.907518 5.355589 15.011347 4.726909 41 H 7.550658 5.241614 5.596647 13.919685 4.710246 42 H 6.354491 3.227528 2.150735 12.856338 3.920762 43 H 3.355149 7.339161 8.710675 7.736963 5.802740 44 H 7.158006 2.101002 2.148895 11.966903 4.924224 45 H 4.091408 8.409887 10.102282 5.634197 7.118830 46 H 2.460309 5.628481 7.797415 5.654458 4.721697 47 H 5.835833 9.771856 11.632910 3.488634 8.887482 48 H 4.849655 7.531492 9.719605 3.493040 7.131843 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891776 3.867121 2.493729 0.000000 16 C 3.173296 3.085541 1.393359 3.860598 4.490292 17 C 3.557340 3.645111 1.394742 3.617745 4.905875 18 C 3.671235 4.389525 5.883451 4.290833 2.217207 19 C 4.450876 4.387570 2.448597 4.881516 5.828533 20 C 4.735335 4.804611 2.437983 4.682933 6.160967 21 C 4.826765 2.529445 3.452167 6.031652 5.404307 22 C 3.915530 4.533654 6.174231 4.771492 2.436466 23 C 5.073159 5.078437 2.793471 5.202535 6.524790 24 C 4.936654 5.495304 7.011508 5.345924 3.583926 25 C 5.612035 3.472841 4.080535 6.529467 6.168724 26 C 6.158894 6.674292 8.317521 6.586558 4.723121 27 C 5.213671 5.677190 6.993844 5.423888 4.118814 28 C 7.350134 7.783898 9.412269 7.668368 5.971498 29 C 6.574610 6.944603 8.260486 6.690999 5.503746 30 C 7.530687 7.903244 9.389214 7.715760 6.299608 31 C 8.911127 9.225573 10.690002 9.029056 7.717008 32 H 1.093918 2.827724 2.628513 2.152572 2.111246 33 H 2.842760 1.091800 3.461440 4.175106 2.618512 34 H 2.742822 1.089183 2.866757 4.223812 3.053045 35 H 2.164459 4.178690 3.549736 1.090386 2.748401 36 H 2.171207 4.246978 2.712797 1.092624 3.446396 37 H 2.164374 4.705784 4.022901 1.092559 2.726891 38 H 3.222264 2.418971 2.721289 3.771364 3.750354 39 H 3.737009 3.885840 2.128281 3.605502 4.927412 40 H 5.167460 5.066102 3.424095 5.669159 6.472910 41 H 5.614110 5.714882 3.422368 5.378861 7.016220 42 H 4.981451 2.865657 3.744800 6.269324 5.554743 43 H 4.951057 5.404356 7.173268 5.815708 3.496371 44 H 6.468627 4.455867 4.879422 7.253575 7.021093 45 H 6.341203 6.895801 8.601043 6.865363 4.848991 46 H 4.563305 5.029600 6.129361 4.699302 3.712495 47 H 8.288475 8.711135 10.405274 8.628047 6.867637 48 H 7.039482 7.344154 8.494933 7.041080 6.135953 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623103 6.790899 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129181 2.423695 0.000000 21 C 3.490646 4.159620 6.817211 4.214660 4.792359 22 C 6.646172 7.273228 1.367401 8.000518 8.541746 23 C 2.365389 2.384830 8.629559 1.386173 1.385123 24 C 7.890276 7.761981 1.475671 9.244404 9.134908 25 C 4.665154 4.190987 7.298571 5.279299 4.852652 26 C 9.114735 9.126640 2.510810 10.480569 10.494033 27 C 8.058024 7.516584 2.481969 9.365520 8.895318 28 C 10.301106 10.112677 3.780917 11.659907 11.493271 29 C 9.374969 8.680448 3.761655 10.664435 10.047827 30 C 10.420027 9.915764 4.270280 11.745825 11.293769 31 C 11.766761 11.134297 5.706053 13.077626 12.501982 32 H 2.754573 3.834592 4.311216 3.979146 4.803553 33 H 4.136550 4.474151 3.595210 5.461186 5.726729 34 H 2.925501 4.168568 4.665031 4.208031 5.167788 35 H 4.584858 3.832150 4.099936 5.608367 4.993936 36 H 3.407945 2.989414 5.353594 4.192841 3.844887 37 H 4.580528 4.618192 4.323661 5.546491 5.574675 38 H 4.000042 2.889833 4.899357 5.051125 4.203159 39 H 3.348824 1.083062 6.578922 3.865485 2.147319 40 H 2.151812 3.864815 8.640073 1.082384 3.408773 41 H 3.838000 2.163554 8.897063 3.398392 1.083083 42 H 3.387725 4.640387 7.064542 4.038699 5.153871 43 H 7.562234 8.310131 2.211255 8.906095 9.565530 44 H 5.550382 4.731383 8.028779 6.047007 5.284458 45 H 9.255539 9.529859 2.741096 10.621648 10.869808 46 H 7.277460 6.543030 2.667870 8.542937 7.913547 47 H 11.242527 11.148989 4.656681 12.608926 12.527309 48 H 9.698941 8.749918 4.629152 10.934648 10.085195 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793836 8.835347 0.000000 24 C 7.815522 2.539695 9.776169 0.000000 25 C 2.088441 7.703355 5.338624 7.996089 0.000000 26 C 8.937124 3.036214 11.083953 1.399895 9.193759 27 C 7.882860 3.763271 9.709785 1.399801 7.701618 28 C 9.963260 4.416396 12.180082 2.421224 10.007223 29 C 9.026193 4.946947 10.938698 2.420743 8.650891 30 C 10.005054 5.212045 12.116553 2.794831 9.762533 31 C 11.234727 6.624041 13.387472 4.230629 10.839707 32 H 4.831021 4.224208 4.836033 5.693069 5.969554 33 H 3.243694 3.828593 6.113502 4.583696 3.882213 34 H 2.647356 4.487337 5.156672 5.919498 4.135011 35 H 6.336095 4.873693 5.751240 4.903359 6.507536 36 H 6.022376 5.793515 4.350085 6.404962 6.493077 37 H 6.910315 4.663008 5.961817 5.391763 7.550943 38 H 3.710501 5.645990 5.099920 5.567269 3.194696 39 H 4.616733 7.252113 3.371122 7.379521 4.215864 40 H 4.696439 8.505550 2.160668 9.964101 6.000991 41 H 5.604528 9.412633 2.142998 9.806276 5.337851 42 H 1.080399 6.909024 4.871741 8.183121 3.147900 43 H 7.603215 1.079780 9.804560 2.944166 8.505568 44 H 3.132250 8.544232 5.901788 8.590503 1.080246 45 H 9.154310 2.749590 11.339720 2.161278 9.635711 46 H 7.196513 4.020898 8.792422 2.144873 6.898362 47 H 10.862839 5.081891 13.177279 3.404603 10.968143 48 H 9.294902 5.885240 11.078787 3.404178 8.681335 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408422 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454272 2.455613 1.435799 32 H 6.807299 6.140261 8.074901 7.518571 8.387756 33 H 5.724541 4.787464 6.794037 6.022755 6.923373 34 H 6.984826 6.322470 8.189310 7.630334 8.475162 35 H 6.201060 4.735810 7.148502 5.915657 7.027963 36 H 7.666699 6.401579 8.731062 7.638413 8.720952 37 H 6.497546 5.640466 7.608563 6.886939 7.780740 38 H 6.924810 5.149668 7.760963 6.221459 7.457375 39 H 8.772264 6.956567 9.650638 8.027874 9.321797 40 H 11.142449 10.192724 12.370523 11.518837 12.544978 41 H 11.187966 9.439847 12.114724 10.513976 11.810237 42 H 9.236966 8.417036 10.346149 9.618841 10.521063 43 H 2.934377 4.300239 4.263922 5.301910 5.288478 44 H 9.791080 8.146047 10.496835 8.975598 10.125456 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236361 3.322799 0.000000 34 H 9.838725 2.599351 1.779409 0.000000 35 H 8.276790 3.058763 4.259731 4.719457 0.000000 36 H 10.007178 2.497068 4.737583 4.538238 1.776550 37 H 9.099206 2.478860 4.892904 4.857137 1.774753 38 H 8.622224 4.034567 2.556317 3.475373 3.465765 39 H 10.471514 4.284502 4.507685 4.623021 3.500517 40 H 13.903429 4.514619 6.141096 4.682131 6.489110 41 H 12.955047 5.776746 6.575492 6.169375 5.545262 42 H 11.799515 4.751274 3.639667 2.544305 6.733414 43 H 6.629438 5.160917 4.660310 5.261527 5.932036 44 H 11.106825 6.907171 4.771389 5.186528 7.116390 45 H 4.584849 6.835917 5.985258 7.040337 6.638596 46 H 4.601287 5.572672 4.241936 5.787936 3.924622 47 H 2.673355 8.952498 7.710920 9.048750 8.151727 48 H 2.675252 8.047998 6.473069 8.134701 6.157075 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807084 0.000000 39 H 3.112104 4.660621 2.414712 0.000000 40 H 5.009906 6.209492 6.026402 4.947787 0.000000 41 H 4.499201 6.267728 4.753833 2.497872 4.296041 42 H 6.248785 7.041055 4.525596 5.267610 4.287985 43 H 6.833540 5.631229 6.633604 8.310230 9.343374 44 H 7.179942 8.307807 3.719957 4.594467 6.798924 45 H 7.953374 6.666527 7.480546 9.285818 11.195891 46 H 5.599765 5.074404 4.191331 5.927626 9.422288 47 H 9.703198 8.499254 8.807763 10.712395 13.282494 48 H 7.902962 7.329398 6.275510 7.992172 11.846270 41 42 43 44 45 41 H 0.000000 42 H 6.055950 0.000000 43 H 10.455576 7.578054 0.000000 44 H 5.572063 4.163240 9.349225 0.000000 45 H 11.632922 9.331818 2.300114 10.314453 0.000000 46 H 8.414598 7.799098 4.763048 7.313944 4.292612 47 H 13.168783 11.199480 4.723376 11.467313 2.457635 48 H 10.448726 9.981420 6.318034 8.882865 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7529824545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108082005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= -0.000000 0.000003 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2753 1645. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000147 -0.000001811 -0.000001164 2 9 0.000000228 -0.000001269 -0.000000488 3 9 -0.000000051 0.000000931 -0.000000283 4 8 -0.000000070 0.000001060 0.000000103 5 7 -0.000000064 -0.000000661 0.000001537 6 7 -0.000000067 -0.000000096 -0.000000747 7 7 0.000000420 0.000000278 0.000001450 8 7 0.000000270 -0.000000622 0.000002616 9 7 0.000000065 0.000001072 0.000000297 10 6 0.000000089 0.000000107 0.000000054 11 6 0.000000047 -0.000000252 -0.000000842 12 6 -0.000000006 -0.000000928 0.000000613 13 6 0.000000061 0.000000262 0.000000097 14 6 -0.000000029 0.000000560 -0.000001589 15 6 -0.000000049 -0.000000705 -0.000000897 16 6 -0.000000065 -0.000000395 -0.000000204 17 6 -0.000000278 0.000001146 -0.000000267 18 6 0.000000143 -0.000000771 -0.000000653 19 6 -0.000000068 -0.000000249 -0.000000468 20 6 -0.000000105 0.000001462 0.000000002 21 6 -0.000000274 -0.000000356 0.000002017 22 6 0.000000059 -0.000001470 -0.000000852 23 6 0.000000022 0.000000628 -0.000000208 24 6 -0.000000012 -0.000000340 -0.000000458 25 6 -0.000000409 0.000000189 0.000002897 26 6 0.000000119 -0.000000787 -0.000000552 27 6 -0.000000004 0.000000547 -0.000000166 28 6 0.000000125 -0.000000384 -0.000000521 29 6 0.000000115 0.000000940 0.000000158 30 6 0.000000034 0.000000415 -0.000000076 31 6 -0.000000427 0.000000765 0.000000412 32 1 -0.000000062 -0.000000674 -0.000001163 33 1 0.000000037 -0.000000667 0.000000725 34 1 0.000000091 -0.000001322 0.000000502 35 1 -0.000000066 0.000001090 -0.000001369 36 1 -0.000000067 0.000000866 -0.000001676 37 1 -0.000000029 0.000000372 -0.000002237 38 1 0.000000036 0.000000920 0.000000873 39 1 -0.000000060 0.000001750 0.000000214 40 1 0.000000077 -0.000000720 -0.000000505 41 1 -0.000000110 0.000002071 0.000000101 42 1 0.000000134 -0.000001529 0.000001586 43 1 0.000000136 -0.000002166 -0.000000929 44 1 -0.000000022 0.000000645 0.000003116 45 1 0.000000097 -0.000001471 -0.000000942 46 1 -0.000000054 0.000000888 -0.000000008 47 1 0.000000009 -0.000000835 -0.000000526 48 1 -0.000000115 0.000001517 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000096 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= 1.82D-12 DEPred=-1.79D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.47714557D-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= 3.16376078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 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1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 0.00000 0.00000 0.00000 0.00000 1.94787 A26 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 -0.00000 -0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 A47 2.20851 -0.00000 0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 -0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A82 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A83 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D1 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 0.00000 0.00000 0.00000 0.00000 3.12239 D5 -2.82996 0.00000 0.00000 0.00001 0.00001 -2.82995 D6 -0.74461 0.00000 0.00000 0.00001 0.00001 -0.74460 D7 1.37091 0.00000 0.00000 0.00001 0.00001 1.37091 D8 3.03570 -0.00000 0.00000 0.00000 0.00000 3.03571 D9 0.01154 -0.00000 0.00000 -0.00000 -0.00000 0.01153 D10 -1.03268 0.00000 0.00000 0.00001 0.00001 -1.03267 D11 1.05082 0.00000 0.00000 0.00001 0.00001 1.05083 D12 3.11657 0.00000 0.00000 0.00001 0.00001 3.11659 D13 1.96416 0.00000 0.00000 0.00002 0.00002 1.96419 D14 -2.23552 0.00000 0.00000 0.00002 0.00002 -2.23550 D15 -0.16977 0.00000 0.00000 0.00002 0.00002 -0.16974 D16 -0.01784 0.00000 0.00000 0.00000 0.00000 -0.01783 D17 3.12835 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 0.00000 0.00000 -0.00000 -0.00000 -3.02675 D19 0.11945 0.00000 0.00000 -0.00001 -0.00001 0.11944 D20 -0.00581 0.00000 0.00000 0.00000 0.00000 -0.00581 D21 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D22 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 -0.00000 0.00000 -0.00001 -0.00001 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 -0.00000 -0.00000 0.01542 D27 -3.13101 0.00000 0.00000 0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D30 -0.90486 -0.00000 0.00000 -0.00000 -0.00000 -0.90487 D31 1.26215 -0.00000 0.00000 -0.00000 -0.00000 1.26215 D32 -2.97464 -0.00000 0.00000 -0.00000 -0.00000 -2.97465 D33 -2.97528 0.00000 0.00000 -0.00001 -0.00001 -2.97529 D34 -0.80827 0.00000 0.00000 -0.00000 -0.00000 -0.80828 D35 1.23812 0.00000 0.00000 -0.00000 -0.00000 1.23812 D36 1.19094 -0.00000 0.00000 -0.00000 -0.00000 1.19094 D37 -2.92523 0.00000 0.00000 -0.00000 -0.00000 -2.92523 D38 -0.87884 -0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.23647 -0.00000 0.00000 -0.00000 -0.00000 1.23647 D40 -0.84735 0.00000 0.00000 -0.00000 -0.00000 -0.84736 D41 -2.95359 -0.00000 0.00000 -0.00000 -0.00000 -2.95359 D42 -2.99250 0.00000 0.00000 -0.00000 -0.00000 -2.99251 D43 1.20685 0.00000 0.00000 -0.00000 -0.00000 1.20685 D44 -0.89938 0.00000 0.00000 -0.00000 -0.00000 -0.89938 D45 -0.88365 -0.00000 0.00000 -0.00000 -0.00000 -0.88366 D46 -2.96748 0.00000 0.00000 -0.00000 -0.00000 -2.96748 D47 1.20947 -0.00000 0.00000 -0.00000 -0.00000 1.20947 D48 -3.05922 -0.00000 0.00000 -0.00002 -0.00002 -3.05924 D49 0.07893 -0.00000 0.00000 -0.00002 -0.00002 0.07890 D50 1.16217 -0.00000 0.00000 -0.00002 -0.00002 1.16215 D51 -1.98287 -0.00000 0.00000 -0.00002 -0.00002 -1.98289 D52 -0.95617 -0.00000 0.00000 -0.00002 -0.00002 -0.95619 D53 2.18197 -0.00000 0.00000 -0.00002 -0.00002 2.18195 D54 1.11775 0.00000 0.00000 0.00000 0.00000 1.11775 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07345 0.00000 0.00000 0.00000 0.00000 -3.07345 D57 -1.06822 -0.00000 0.00000 0.00000 0.00000 -1.06822 D58 3.11359 -0.00000 0.00000 0.00000 0.00000 3.11359 D59 1.02377 -0.00000 0.00000 0.00000 0.00000 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00000 -3.12313 D61 1.05868 -0.00000 0.00000 0.00000 0.00000 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00000 -1.03114 D63 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 D64 -1.21800 -0.00000 0.00000 -0.00000 -0.00000 -1.21800 D65 -2.17720 0.00000 0.00000 -0.00000 -0.00000 -2.17720 D66 0.95927 0.00000 0.00000 -0.00000 -0.00000 0.95927 D67 -0.10617 0.00000 0.00000 -0.00000 -0.00000 -0.10617 D68 3.03030 0.00000 0.00000 -0.00000 -0.00000 3.03030 D69 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D71 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 -0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D78 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 -0.00000 0.00000 -0.00000 -0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00001 0.00001 3.13062 D88 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93290 0.00000 0.00000 0.00001 0.00001 -2.93289 D90 0.21053 0.00000 0.00000 0.00001 0.00001 0.21053 D91 0.22428 0.00000 0.00000 0.00001 0.00001 0.22428 D92 -2.91548 -0.00000 0.00000 0.00000 0.00000 -2.91548 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00001 -0.00001 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 -0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D116 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 -0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.772879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717600 2.594865 2 9 0 -3.548879 -0.960053 1.777147 3 9 0 -6.994217 -0.946781 -1.385124 4 8 0 -0.814731 0.224325 -1.276508 5 7 0 -2.100896 2.015151 0.698646 6 7 0 1.550642 -1.061462 0.252432 7 7 0 -1.835318 2.723424 -0.423132 8 7 0 -3.641106 3.568942 0.632047 9 7 0 8.615208 1.016019 -1.665437 10 6 0 -1.510279 -0.227867 -0.142810 11 6 0 -0.881167 -1.590432 0.278639 12 6 0 -1.349929 0.812079 0.993759 13 6 0 -2.997593 -0.431979 -0.467433 14 6 0 -0.814176 -2.562924 -0.903285 15 6 0 0.483996 -1.421568 0.894141 16 6 0 -3.942756 -0.784150 0.493865 17 6 0 -3.470354 -0.264284 -1.768848 18 6 0 2.651109 -0.991323 1.079927 19 6 0 -5.287145 -0.962665 0.219553 20 6 0 -4.810683 -0.434007 -2.097299 21 6 0 -3.184559 2.525720 1.303054 22 6 0 2.406355 -1.310043 2.386946 23 6 0 -5.698077 -0.780118 -1.091663 24 6 0 3.944753 -0.575510 0.504436 25 6 0 -2.785568 3.642714 -0.415874 26 6 0 5.143236 -0.716545 1.213983 27 6 0 3.977273 -0.024059 -0.781756 28 6 0 6.345937 -0.307041 0.661187 29 6 0 5.175258 0.386856 -1.344809 30 6 0 6.365638 0.248594 -0.623062 31 6 0 7.609867 0.672963 -1.200404 32 1 0 -1.538171 -2.008873 1.046694 33 1 0 -0.293301 1.071688 1.084127 34 1 0 -1.708873 0.423955 1.946040 35 1 0 -0.148194 -2.172062 -1.673115 36 1 0 -1.807153 -2.710108 -1.334748 37 1 0 -0.434982 -3.531411 -0.568727 38 1 0 -0.996050 1.174842 -1.371528 39 1 0 -2.754133 -0.000358 -2.537218 40 1 0 -5.985242 -1.232241 1.001567 41 1 0 -5.166322 -0.301479 -3.111708 42 1 0 -3.592547 2.113112 2.214406 43 1 0 3.089862 -1.315492 3.222836 44 1 0 -2.856074 4.391344 -1.191446 45 1 0 5.145772 -1.161733 2.202970 46 1 0 3.049072 0.078171 -1.331575 47 1 0 7.270711 -0.420687 1.215321 48 1 0 5.193838 0.815768 -2.340308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442546 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605630 4.266512 6.290417 0.000000 5 N 5.066114 3.480181 6.087671 2.960154 0.000000 6 N 2.560480 5.323547 8.701113 3.096109 4.795663 7 N 5.960107 4.620122 6.403911 2.831138 1.352985 8 N 7.148118 4.672425 5.975290 4.776761 2.188824 9 N 9.352005 12.795361 15.734844 9.471103 11.019167 10 C 3.850978 2.894516 5.668665 1.404825 2.467389 11 C 2.836695 3.124035 6.368028 2.390865 3.829409 12 C 3.657734 2.930790 6.372650 2.405411 1.448594 13 C 5.008647 2.370847 4.132818 2.418724 2.855215 14 C 3.924681 4.151206 6.406012 2.812126 5.018028 15 C 1.746906 4.154128 7.832250 3.017842 4.304756 16 C 5.227047 1.353844 3.587265 3.733066 3.357152 17 C 6.243282 3.614462 3.609800 2.744717 3.627639 18 C 2.535912 6.239147 9.955440 4.363786 5.636117 19 C 6.532829 2.334025 2.342933 4.863089 4.387380 20 C 7.389346 4.108552 2.353286 4.132159 4.599851 21 C 5.930218 3.536680 5.813610 4.191258 1.341758 22 C 1.716892 5.996596 10.135642 5.113763 5.850007 23 C 7.487792 3.589080 1.339357 4.989002 4.894737 24 C 3.983820 7.610663 11.107176 5.144335 6.580206 25 C 7.092863 5.155332 6.302034 4.038598 2.088035 26 C 4.711249 8.713743 12.414754 6.525729 7.759200 27 C 4.967389 8.004189 11.026743 4.823875 6.579826 28 C 6.084897 9.978937 13.511342 7.437215 8.760306 29 C 6.286412 9.363298 12.242399 5.992583 7.731072 30 C 6.763060 10.272268 13.434858 7.210082 8.749276 31 C 8.194840 11.664055 14.694794 8.436878 9.985328 32 H 2.779296 2.382547 6.067142 3.302697 4.078059 33 H 3.339785 3.899621 7.421166 2.561740 2.075119 34 H 3.325793 2.308598 6.396127 3.350248 2.059510 35 H 4.385399 4.993789 6.960768 2.518777 5.193366 36 H 4.793108 3.972429 5.478822 3.098256 5.152577 37 H 3.834851 4.670264 7.097210 3.840666 5.928394 38 H 5.210815 4.581361 6.362349 0.972311 2.492474 39 H 6.448023 4.490700 4.494592 2.324038 3.867792 40 H 6.939633 2.571278 2.606878 5.834843 5.072027 41 H 8.342156 5.191410 2.595902 4.751923 5.411322 42 H 5.804331 3.104423 5.821591 4.844611 2.128884 43 H 2.454333 6.803620 11.093146 6.153127 6.663984 44 H 8.041784 6.158732 6.757020 4.640945 3.128744 45 H 4.446546 8.707408 12.660962 7.039568 8.054178 46 H 4.890843 7.367159 10.095596 3.866958 5.864798 47 H 6.788565 10.847585 14.509558 8.485259 9.696766 48 H 7.106885 9.825583 12.351828 6.130609 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123131 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609353 10.661709 12.728436 0.000000 10 C 3.196925 2.982339 4.422283 10.314607 0.000000 11 C 2.488813 4.473504 5.861851 10.037637 1.558840 12 C 3.531718 2.428255 3.602863 10.315855 1.548867 13 C 4.647676 3.362947 4.198850 11.763888 1.535951 14 C 3.030253 5.405437 6.924490 10.114494 2.552523 15 C 1.295839 4.929035 6.479996 8.866221 2.545058 16 C 5.505689 4.193477 4.365719 12.868786 2.575219 17 C 5.470966 3.662061 4.526265 12.153628 2.547002 18 C 1.378657 6.015527 7.783867 6.865634 4.403987 19 C 6.838580 5.090717 4.838911 14.168409 3.864707 20 C 6.810389 4.650269 4.984059 13.510871 3.841249 21 C 6.032729 2.199831 1.321740 12.260736 3.532135 22 C 2.313047 6.492857 7.965925 7.770600 4.786522 23 C 7.377647 5.257627 5.110443 14.436947 4.329314 24 C 2.455896 6.719566 8.645116 5.390219 5.504285 25 C 6.432622 1.322165 1.354816 11.765994 4.084400 26 C 3.735007 7.950707 9.791257 4.831918 6.808006 27 C 2.834482 6.439215 8.540972 4.834573 5.528382 28 C 4.871456 8.791609 10.712848 3.509025 7.897645 29 C 4.217422 7.446960 9.579243 3.511681 6.820490 30 C 5.066254 8.568573 10.617671 2.595391 7.904918 31 C 6.467857 9.696394 11.761333 1.159592 9.225349 32 H 3.327042 4.964204 5.975474 10.936030 2.141887 33 H 2.939757 2.716226 4.201007 9.323343 2.162233 34 H 3.962223 3.304017 3.918041 10.953536 2.197182 35 H 2.797715 5.326784 7.104459 9.325296 2.824359 36 H 4.063491 5.509546 6.830676 11.073346 2.769543 37 H 3.273782 6.411326 7.882646 10.187631 3.500153 38 H 3.758184 2.000482 4.091742 9.617062 1.934366 39 H 5.238242 3.568273 4.854984 11.447923 2.707790 40 H 7.574953 5.907531 5.355640 15.011353 4.726908 41 H 7.550670 5.241570 5.596619 13.919701 4.710247 42 H 6.354498 3.227528 2.150735 12.856363 3.920776 43 H 3.355149 7.339164 8.710672 7.736964 5.802740 44 H 7.158005 2.101002 2.148894 11.966946 4.924217 45 H 4.091407 8.409904 10.102292 5.634197 7.118834 46 H 2.460312 5.628490 7.797421 5.654458 4.721705 47 H 5.835832 9.771885 11.632932 3.488634 8.887490 48 H 4.849657 7.531517 9.719624 3.493039 7.131854 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173285 3.085545 1.393359 3.860580 4.490284 17 C 3.557352 3.645100 1.394742 3.617765 4.905884 18 C 3.671235 4.389532 5.883453 4.290835 2.217207 19 C 4.450868 4.387571 2.448597 4.881500 5.828527 20 C 4.735345 4.804601 2.437983 4.682950 6.160975 21 C 4.826774 2.529446 3.452183 6.031662 5.404312 22 C 3.915531 4.533657 6.174231 4.771494 2.436466 23 C 5.073160 5.078431 2.793470 5.202535 6.524791 24 C 4.936655 5.495316 7.011512 5.345924 3.583926 25 C 5.612032 3.472840 4.080531 6.529464 6.168723 26 C 6.158894 6.674307 8.317525 6.586554 4.723121 27 C 5.213674 5.677205 6.993851 5.423891 4.118816 28 C 7.350134 7.783918 9.412276 7.668364 5.971498 29 C 6.574613 6.944622 8.260495 6.690999 5.503747 30 C 7.530689 7.903265 9.389223 7.715756 6.299608 31 C 8.911127 9.225598 10.690012 9.029051 7.717009 32 H 1.093918 2.827721 2.628514 2.152571 2.111246 33 H 2.842759 1.091800 3.461438 4.175108 2.618513 34 H 2.742823 1.089183 2.866753 4.223811 3.053051 35 H 2.164460 4.178694 3.549737 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705783 4.022899 1.092559 2.726892 38 H 3.222264 2.418969 2.721294 3.771369 3.750352 39 H 3.737029 3.885826 2.128282 3.605539 4.927428 40 H 5.167446 5.066106 3.424094 5.669135 6.472899 41 H 5.614125 5.714869 3.422368 5.378888 7.016232 42 H 4.981466 2.865658 3.744825 6.269342 5.554751 43 H 4.951057 5.404358 7.173269 5.815709 3.496371 44 H 6.468621 4.455866 4.879413 7.253567 7.021089 45 H 6.341201 6.895814 8.601046 6.865358 4.848990 46 H 4.563311 5.029613 6.129368 4.699309 3.712498 47 H 8.288474 8.711156 10.405280 8.628040 6.867636 48 H 7.039486 7.344174 8.494944 7.041081 6.135955 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790907 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490686 4.159613 6.817214 4.214697 4.792354 22 C 6.646166 7.273235 1.367401 8.000513 8.541752 23 C 2.365389 2.384830 8.629561 1.386173 1.385123 24 C 7.890275 7.761991 1.475671 9.244403 9.134917 25 C 4.665172 4.190955 7.298574 5.279315 4.852621 26 C 9.114734 9.126650 2.510810 10.480568 10.494042 27 C 8.058027 7.516596 2.481969 9.365524 8.895329 28 C 10.301108 10.112688 3.780917 11.659909 11.493282 29 C 9.374975 8.680461 3.761655 10.664442 10.047839 30 C 10.420032 9.915776 4.270280 11.745829 11.293781 31 C 11.766768 11.134310 5.706053 13.077633 12.501995 32 H 2.754558 3.834605 4.311216 3.979135 4.803564 33 H 4.136552 4.474143 3.595216 5.461187 5.726721 34 H 2.925502 4.168559 4.665041 4.208028 5.167777 35 H 4.584844 3.832170 4.099937 5.608356 4.993953 36 H 3.407923 2.989437 5.353595 4.192822 3.844907 37 H 4.580505 4.618213 4.323663 5.546470 5.574693 38 H 4.000052 2.889832 4.899354 5.051136 4.203161 39 H 3.348824 1.083062 6.578936 3.865485 2.147319 40 H 2.151812 3.864815 8.640066 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387777 4.640393 7.064545 4.038750 5.153878 43 H 7.562230 8.310137 2.211255 8.906090 9.565535 44 H 5.550396 4.731343 8.028781 6.047019 5.284418 45 H 9.255536 9.529868 2.741096 10.621644 10.869816 46 H 7.277464 6.543042 2.667871 8.542942 7.913559 47 H 11.242528 11.149000 4.656681 12.608927 12.527319 48 H 9.698949 8.749932 4.629152 10.934656 10.085208 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 4.793851 8.835347 0.000000 24 C 7.815530 2.539695 9.776174 0.000000 25 C 2.088440 7.703354 5.338618 7.996099 0.000000 26 C 8.937135 3.036214 11.083957 1.399895 9.193775 27 C 7.882870 3.763271 9.709792 1.399801 7.701630 28 C 9.963277 4.416397 12.180088 2.421225 10.007247 29 C 9.026210 4.946947 10.938708 2.420743 8.650912 30 C 10.005074 5.212045 12.116561 2.794831 9.762559 31 C 11.234752 6.624042 13.387481 4.230629 10.839740 32 H 4.831029 4.224207 4.836034 5.693069 5.969551 33 H 3.243689 3.828593 6.113498 4.583711 3.882213 34 H 2.647357 4.487343 5.156664 5.919514 4.135012 35 H 6.336107 4.873694 5.751243 4.903359 6.507535 36 H 6.022386 5.793517 4.350085 6.404962 6.493071 37 H 6.910324 4.663011 5.961816 5.391763 7.550939 38 H 3.710503 5.645985 5.099927 5.567271 3.194689 39 H 4.616712 7.252124 3.371122 7.379535 4.215811 40 H 4.696487 8.505541 2.160668 9.964097 6.001020 41 H 5.604512 9.412642 2.142998 9.806288 5.337805 42 H 1.080399 6.909022 4.871768 8.183127 3.147900 43 H 7.603212 1.079780 9.804560 2.944166 8.505568 44 H 3.132249 8.544231 5.901776 8.590513 1.080246 45 H 9.154320 2.749590 11.339722 2.161278 9.635726 46 H 7.196522 4.020898 8.792431 2.144873 6.898369 47 H 10.862858 5.081891 13.177285 3.404603 10.968171 48 H 9.294921 5.885240 11.078798 3.404178 8.681358 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140264 8.074900 7.518573 8.387756 33 H 5.724558 4.787482 6.794059 6.022778 6.923398 34 H 6.984844 6.322487 8.189332 7.630355 8.475185 35 H 6.201056 4.735812 7.148497 5.915656 7.027959 36 H 7.666696 6.401582 8.731058 7.638413 8.720948 37 H 6.497540 5.640469 7.608555 6.886937 7.780734 38 H 6.924813 5.149674 7.760971 6.221469 7.457385 39 H 8.772278 6.956582 9.650654 8.027890 9.321813 40 H 11.142444 10.192725 12.370522 11.518841 12.544980 41 H 11.187978 9.439861 12.114737 10.513991 11.810252 42 H 9.236974 8.417045 10.346162 9.618855 10.521079 43 H 2.934378 4.300238 4.263924 5.301910 5.288479 44 H 9.791097 8.146059 10.496861 8.975620 10.125484 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148517 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236390 3.322794 0.000000 34 H 9.838752 2.599348 1.779409 0.000000 35 H 8.276783 3.058763 4.259737 4.719460 0.000000 36 H 10.007172 2.497068 4.737582 4.538235 1.776550 37 H 9.099196 2.478858 4.892905 4.857136 1.774753 38 H 8.622237 4.034568 2.556314 3.475372 3.465773 39 H 10.471530 4.284521 4.507674 4.623010 3.500556 40 H 13.903433 4.514601 6.141099 4.682131 6.489091 41 H 12.955062 5.776762 6.575481 6.169362 5.545290 42 H 11.799535 4.751290 3.639659 2.544307 6.733431 43 H 6.629438 5.160917 4.660310 5.261534 5.932036 44 H 11.106862 6.907164 4.771390 5.186528 7.116384 45 H 4.584848 6.835914 5.985273 7.040353 6.638590 46 H 4.601286 5.572676 4.241951 5.787950 3.924629 47 H 2.673355 8.952496 7.710945 9.048773 8.151720 48 H 2.675252 8.048001 6.473093 8.134722 6.157076 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968889 4.807089 0.000000 39 H 3.112145 4.660660 2.414702 0.000000 40 H 5.009878 6.209460 6.026414 4.947787 0.000000 41 H 4.499233 6.267758 4.753832 2.497873 4.296042 42 H 6.248805 7.041071 4.525601 5.267601 4.288048 43 H 6.833541 5.631232 6.633598 8.310239 9.343365 44 H 7.179930 8.307799 3.719947 4.594404 6.798949 45 H 7.953369 6.666520 7.480548 9.285832 11.195883 46 H 5.599771 5.074411 4.191336 5.927641 9.422290 47 H 9.703192 8.499243 8.807772 10.712410 13.282492 48 H 7.902963 7.329398 6.275522 7.992188 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055947 0.000000 43 H 10.455584 7.578050 0.000000 44 H 5.572005 4.163239 9.349226 0.000000 45 H 11.632932 9.331825 2.300116 10.314469 0.000000 46 H 8.414613 7.799106 4.763047 7.313949 4.292613 47 H 13.168796 11.199494 4.723377 11.467343 2.457635 48 H 10.448742 9.981436 6.318034 8.882889 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522947021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101205024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000001 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1278 786. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 592. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000072 -0.000001692 -0.000001085 2 9 -0.000000119 -0.000001183 -0.000000387 3 9 -0.000000090 0.000000850 -0.000000289 4 8 -0.000000095 0.000000480 0.000000349 5 7 0.000000078 -0.000000408 0.000001806 6 7 0.000000002 -0.000000195 -0.000000666 7 7 -0.000000493 0.000000208 0.000002347 8 7 -0.000000110 -0.000000419 0.000002428 9 7 -0.000000067 0.000001228 0.000000408 10 6 -0.000000059 0.000000060 -0.000000139 11 6 -0.000000032 -0.000000127 -0.000000950 12 6 0.000000150 -0.000000461 0.000000726 13 6 -0.000000135 0.000000296 -0.000000361 14 6 -0.000000018 0.000000626 -0.000001624 15 6 0.000000127 -0.000000557 -0.000000964 16 6 0.000000136 -0.000000215 -0.000000421 17 6 0.000000170 0.000001070 0.000000341 18 6 -0.000000045 -0.000000720 -0.000000780 19 6 0.000000132 -0.000000125 -0.000000174 20 6 0.000000003 0.000001302 -0.000000063 21 6 0.000000313 -0.000001330 0.000001640 22 6 0.000000131 -0.000001737 -0.000000902 23 6 -0.000000136 0.000000786 -0.000000257 24 6 0.000000044 -0.000000348 -0.000000519 25 6 0.000000154 0.000000633 0.000002424 26 6 0.000000104 -0.000000826 -0.000000652 27 6 -0.000000005 0.000000517 -0.000000139 28 6 -0.000000008 -0.000000375 -0.000000523 29 6 0.000000053 0.000000829 0.000000181 30 6 0.000000099 0.000000496 -0.000000087 31 6 -0.000000290 0.000000608 0.000000315 32 1 0.000000208 -0.000000731 -0.000001285 33 1 0.000000089 -0.000000815 0.000000892 34 1 0.000000075 -0.000001265 0.000000289 35 1 -0.000000066 0.000001104 -0.000001385 36 1 -0.000000008 0.000000879 -0.000001655 37 1 -0.000000002 0.000000352 -0.000002293 38 1 -0.000000155 0.000000847 0.000000885 39 1 -0.000000113 0.000001570 0.000000171 40 1 -0.000000019 -0.000000650 -0.000000509 41 1 -0.000000151 0.000001998 0.000000035 42 1 0.000000086 -0.000001487 0.000001622 43 1 0.000000147 -0.000002140 -0.000000918 44 1 -0.000000059 0.000000859 0.000003098 45 1 0.000000075 -0.000001459 -0.000000876 46 1 -0.000000066 0.000000865 0.000000003 47 1 0.000000009 -0.000000768 -0.000000493 48 1 -0.000000116 0.000001570 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000127 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= -5.00D-12 DEPred=-2.77D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.76040687D-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= 3.16376080D-03 Quartic linear search produced a step of -0.41051. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 -0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 -0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 -0.00000 0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 -0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 -0.00000 -0.00000 0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 0.00000 -0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 -0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 0.00000 -0.00000 2.26914 A6 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 0.00000 1.92257 A15 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 -0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00312 0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 -0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 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-0.00198 D118 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14041 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.605861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751549 -1.717608 2.594866 2 9 0 -3.548888 -0.960034 1.777150 3 9 0 -6.994217 -0.946768 -1.385130 4 8 0 -0.814728 0.224317 -1.276507 5 7 0 -2.100891 2.015149 0.698648 6 7 0 1.550640 -1.061469 0.252432 7 7 0 -1.835311 2.723425 -0.423128 8 7 0 -3.641100 3.568942 0.632050 9 7 0 8.615197 1.016044 -1.665436 10 6 0 -1.510277 -0.227871 -0.142808 11 6 0 -0.881169 -1.590436 0.278641 12 6 0 -1.349925 0.812076 0.993760 13 6 0 -2.997592 -0.431980 -0.467432 14 6 0 -0.814179 -2.562929 -0.903282 15 6 0 0.483995 -1.421574 0.894142 16 6 0 -3.942759 -0.784138 0.493866 17 6 0 -3.470349 -0.264294 -1.768850 18 6 0 2.651109 -0.991331 1.079926 19 6 0 -5.287149 -0.962647 0.219552 20 6 0 -4.810677 -0.434012 -2.097303 21 6 0 -3.184555 2.525717 1.303054 22 6 0 2.406357 -1.310053 2.386944 23 6 0 -5.698076 -0.780109 -1.091667 24 6 0 3.944751 -0.575513 0.504434 25 6 0 -2.785558 3.642716 -0.415870 26 6 0 5.143234 -0.716543 1.213981 27 6 0 3.977269 -0.024063 -0.781758 28 6 0 6.345933 -0.307032 0.661185 29 6 0 5.175252 0.386858 -1.344811 30 6 0 6.365632 0.248602 -0.623063 31 6 0 7.609859 0.672980 -1.200404 32 1 0 -1.538173 -2.008876 1.046698 33 1 0 -0.293296 1.071682 1.084130 34 1 0 -1.708871 0.423952 1.946041 35 1 0 -0.148196 -2.172070 -1.673111 36 1 0 -1.807157 -2.710111 -1.334745 37 1 0 -0.434988 -3.531417 -0.568724 38 1 0 -0.996048 1.174834 -1.371530 39 1 0 -2.754123 -0.000378 -2.537221 40 1 0 -5.985249 -1.232213 1.001566 41 1 0 -5.166312 -0.301492 -3.111715 42 1 0 -3.592546 2.113106 2.214403 43 1 0 3.089864 -1.315502 3.222834 44 1 0 -2.856062 4.391350 -1.191439 45 1 0 5.145772 -1.161730 2.202969 46 1 0 3.049067 0.078163 -1.331577 47 1 0 7.270708 -0.420673 1.215320 48 1 0 5.193829 0.815770 -2.340309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442560 0.000000 3 F 8.742508 4.676589 0.000000 4 O 4.605630 4.266513 6.290414 0.000000 5 N 5.066116 3.480169 6.087669 2.960157 0.000000 6 N 2.560480 5.323555 8.701112 3.096106 4.795661 7 N 5.960110 4.620112 6.403910 2.831145 1.352985 8 N 7.148120 4.672406 5.975286 4.776764 2.188824 9 N 9.352004 12.795361 15.734834 9.471093 11.019149 10 C 3.850979 2.894518 5.668665 1.404825 2.467390 11 C 2.836695 3.124046 6.368030 2.390864 3.829409 12 C 3.657736 2.930786 6.372650 2.405413 1.448594 13 C 5.008650 2.370848 4.132818 2.418723 2.855216 14 C 3.924680 4.151219 6.406014 2.812123 5.018028 15 C 1.746906 4.154139 7.832252 3.017840 4.304756 16 C 5.227055 1.353844 3.587265 3.733065 3.357145 17 C 6.243281 3.614462 3.609800 2.744715 3.627646 18 C 2.535912 6.239155 9.955440 4.363783 5.636115 19 C 6.532837 2.334024 2.342934 4.863087 4.387373 20 C 7.389346 4.108552 2.353286 4.132156 4.599856 21 C 5.930220 3.536660 5.813605 4.191260 1.341758 22 C 1.716892 5.996607 10.135645 5.113761 5.850008 23 C 7.487796 3.589080 1.339357 4.989000 4.894735 24 C 3.983820 7.610670 11.107173 5.144329 6.580201 25 C 7.092865 5.155319 6.302034 4.038604 2.088036 26 C 4.711249 8.713750 12.414753 6.525723 7.759192 27 C 4.967388 8.004191 11.026737 4.823868 6.579818 28 C 6.084897 9.978942 13.511338 7.437208 8.760295 29 C 6.286411 9.363299 12.242391 5.992574 7.731061 30 C 6.763060 10.272270 13.434851 7.210073 8.749264 31 C 8.194839 11.664055 14.694785 8.436869 9.985313 32 H 2.779297 2.382563 6.067147 3.302696 4.078059 33 H 3.339785 3.899618 7.421167 2.561743 2.075120 34 H 3.325797 2.308593 6.396127 3.350248 2.059509 35 H 4.385397 4.993800 6.960768 2.518775 5.193367 36 H 4.793108 3.972442 5.478824 3.098253 5.152577 37 H 3.834850 4.670280 7.097212 3.840664 5.928395 38 H 5.210817 4.581358 6.362343 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324036 3.867804 40 H 6.939645 2.571278 2.606877 5.834842 5.072017 41 H 8.342154 5.191410 2.595902 4.751920 5.411330 42 H 5.804333 3.104397 5.821583 4.844610 2.128883 43 H 2.454333 6.803631 11.093150 6.153126 6.663985 44 H 8.041787 6.158720 6.757021 4.640953 3.128744 45 H 4.446547 8.707418 12.660963 7.039563 8.054171 46 H 4.890842 7.367160 10.095588 3.866951 5.864793 47 H 6.788565 10.847590 14.509555 8.485252 9.696754 48 H 7.106885 9.825582 12.351817 6.130600 7.992916 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661688 12.728415 0.000000 10 C 3.196923 2.982343 4.422284 10.314599 0.000000 11 C 2.488813 4.473507 5.861851 10.037636 1.558840 12 C 3.531716 2.428256 3.602863 10.315842 1.548867 13 C 4.647675 3.362951 4.198850 11.763879 1.535951 14 C 3.030253 5.405441 6.924490 10.114498 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545058 16 C 5.505692 4.193473 4.365707 12.868780 2.575219 17 C 5.470960 3.662073 4.526275 12.153616 2.547001 18 C 1.378657 6.015524 7.783865 6.865633 4.403985 19 C 6.838582 5.090712 4.838897 14.168402 3.864707 20 C 6.810384 4.650277 4.984067 13.510858 3.841248 21 C 6.032726 2.199830 1.321740 12.260718 3.532134 22 C 2.313047 6.492857 7.965926 7.770600 4.786521 23 C 7.377646 5.257628 5.110440 14.436938 4.329314 24 C 2.455896 6.719559 8.645110 5.390219 5.504281 25 C 6.432621 1.322165 1.354816 11.765970 4.084403 26 C 3.735007 7.950698 9.791248 4.831918 6.808002 27 C 2.834481 6.439207 8.540964 4.834573 5.528377 28 C 4.871456 8.791596 10.712836 3.509025 7.897640 29 C 4.217421 7.446947 9.579232 3.511681 6.820484 30 C 5.066254 8.568558 10.617657 2.595390 7.904911 31 C 6.467857 9.696376 11.761316 1.159592 9.225341 32 H 3.327042 4.964207 5.975473 10.936029 2.141887 33 H 2.939755 2.716227 4.201008 9.323330 2.162235 34 H 3.962222 3.304016 3.918040 10.953526 2.197181 35 H 2.797713 5.326789 7.104460 9.325298 2.824359 36 H 4.063491 5.509550 6.830676 11.073349 2.769542 37 H 3.273784 6.411330 7.882646 10.187641 3.500153 38 H 3.758181 2.000490 4.091746 9.617049 1.934365 39 H 5.238232 3.568292 4.855002 11.447907 2.707788 40 H 7.574958 5.907521 5.355620 15.011349 4.726909 41 H 7.550663 5.241583 5.596633 13.919685 4.710246 42 H 6.354496 3.227528 2.150735 12.856348 3.920773 43 H 3.355149 7.339163 8.710673 7.736963 5.802740 44 H 7.158004 2.101002 2.148895 11.966919 4.924222 45 H 4.091408 8.409895 10.102285 5.634196 7.118831 46 H 2.460311 5.628484 7.797416 5.654457 4.721700 47 H 5.835833 9.771870 11.632918 3.488634 8.887485 48 H 4.849656 7.531503 9.719611 3.493039 7.131847 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529341 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173291 3.085543 1.393359 3.860587 4.490289 17 C 3.557348 3.645103 1.394742 3.617757 4.905880 18 C 3.671235 4.389530 5.883452 4.290834 2.217207 19 C 4.450873 4.387570 2.448597 4.881507 5.828532 20 C 4.735343 4.804603 2.437983 4.682945 6.160973 21 C 4.826772 2.529446 3.452180 6.031660 5.404311 22 C 3.915530 4.533657 6.174232 4.771493 2.436466 23 C 5.073162 5.078432 2.793470 5.202536 6.524793 24 C 4.936654 5.495311 7.011509 5.345925 3.583926 25 C 5.612035 3.472841 4.080535 6.529468 6.168724 26 C 6.158894 6.674301 8.317522 6.586556 4.723121 27 C 5.213673 5.677199 6.993846 5.423890 4.118815 28 C 7.350134 7.783910 9.412271 7.668367 5.971498 29 C 6.574611 6.944614 8.260488 6.691000 5.503746 30 C 7.530688 7.903256 9.389216 7.715759 6.299608 31 C 8.911126 9.225586 10.690004 9.029054 7.717008 32 H 1.093918 2.827721 2.628516 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175108 2.618512 34 H 2.742822 1.089183 2.866753 4.223810 3.053051 35 H 2.164460 4.178694 3.549737 1.090386 2.748400 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726893 38 H 3.222264 2.418971 2.721291 3.771367 3.750351 39 H 3.737021 3.885831 2.128281 3.605525 4.927420 40 H 5.167454 5.066103 3.424094 5.669146 6.472907 41 H 5.614121 5.714872 3.422368 5.378879 7.016228 42 H 4.981462 2.865658 3.744820 6.269337 5.554749 43 H 4.951057 5.404358 7.173270 5.815709 3.496371 44 H 6.468625 4.455867 4.879419 7.253573 7.021091 45 H 6.341202 6.895809 8.601044 6.865361 4.848991 46 H 4.563308 5.029608 6.129362 4.699307 3.712497 47 H 8.288474 8.711147 10.405276 8.628044 6.867636 48 H 7.039484 7.344165 8.494936 7.041082 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790901 0.000000 19 C 1.383654 2.782481 7.984798 0.000000 20 C 2.755001 1.390384 8.129184 2.423695 0.000000 21 C 3.490673 4.159619 6.817212 4.214684 4.792358 22 C 6.646172 7.273232 1.367401 8.000519 8.541751 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890276 7.761983 1.475671 9.244404 9.134911 25 C 4.665166 4.190969 7.298571 5.279307 4.852633 26 C 9.114736 9.126643 2.510810 10.480570 10.494036 27 C 8.058025 7.516586 2.481969 9.365521 8.895320 28 C 10.301107 10.112680 3.780917 11.659909 11.493274 29 C 9.374971 8.680450 3.761655 10.664437 10.047828 30 C 10.420029 9.915766 4.270280 11.745826 11.293770 31 C 11.766763 11.134299 5.706052 13.077628 12.501983 32 H 2.754567 3.834603 4.311216 3.979144 4.803564 33 H 4.136551 4.474146 3.595214 5.461186 5.726724 34 H 2.925500 4.168560 4.665041 4.208027 5.167778 35 H 4.584850 3.832163 4.099935 5.608361 4.993948 36 H 3.407930 2.989427 5.353594 4.192829 3.844900 37 H 4.580513 4.618205 4.323665 5.546479 5.574687 38 H 4.000048 2.889830 4.899352 5.051130 4.203157 39 H 3.348824 1.083062 6.578926 3.865485 2.147319 40 H 2.151812 3.864815 8.640072 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387760 4.640395 7.064544 4.038733 5.153879 43 H 7.562235 8.310135 2.211255 8.906097 9.565534 44 H 5.550391 4.731360 8.028778 6.047012 5.284433 45 H 9.255539 9.529862 2.741096 10.621649 10.869812 46 H 7.277461 6.543032 2.667870 8.542938 7.913548 47 H 11.242528 11.148992 4.656681 12.608928 12.527311 48 H 9.698943 8.749919 4.629152 10.934650 10.085195 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 4.793846 8.835350 0.000000 24 C 7.815525 2.539695 9.776171 0.000000 25 C 2.088441 7.703355 5.338619 7.996092 0.000000 26 C 8.937129 3.036214 11.083955 1.399895 9.193765 27 C 7.882864 3.763271 9.709786 1.399801 7.701622 28 C 9.963266 4.416397 12.180084 2.421224 10.007233 29 C 9.026199 4.946947 10.938700 2.420743 8.650898 30 C 10.005062 5.212045 12.116555 2.794831 9.762542 31 C 11.234737 6.624041 13.387472 4.230629 10.839720 32 H 4.831027 4.224207 4.836038 5.693069 5.969553 33 H 3.243690 3.828592 6.113499 4.583705 3.882214 34 H 2.647355 4.487346 5.156664 5.919511 4.135011 35 H 6.336106 4.873691 5.751243 4.903357 6.507540 36 H 6.022384 5.793516 4.350086 6.404962 6.493075 37 H 6.910322 4.663011 5.961817 5.391767 7.550943 38 H 3.710505 5.645985 5.099921 5.567266 3.194696 39 H 4.616724 7.252117 3.371122 7.379524 4.215834 40 H 4.696469 8.505550 2.160668 9.964101 6.001006 41 H 5.604521 9.412639 2.142998 9.806279 5.337822 42 H 1.080399 6.909024 4.871760 8.183124 3.147900 43 H 7.603214 1.079780 9.804563 2.944166 8.505568 44 H 3.132250 8.544230 5.901778 8.590505 1.080246 45 H 9.154315 2.749590 11.339722 2.161278 9.635717 46 H 7.196516 4.020898 8.792423 2.144873 6.898363 47 H 10.862847 5.081891 13.177281 3.404603 10.968154 48 H 9.294909 5.885240 11.078788 3.404178 8.681343 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074901 7.518572 8.387756 33 H 5.724551 4.787475 6.794050 6.022770 6.923388 34 H 6.984840 6.322483 8.189327 7.630349 8.475179 35 H 6.201056 4.735811 7.148498 5.915656 7.027959 36 H 7.666697 6.401580 8.731060 7.638412 8.720949 37 H 6.497547 5.640472 7.608563 6.886943 7.780741 38 H 6.924807 5.149666 7.760963 6.221459 7.457375 39 H 8.772267 6.956569 9.650641 8.027875 9.321799 40 H 11.142449 10.192724 12.370525 11.518839 12.544979 41 H 11.187970 9.439849 12.114727 10.513977 11.810239 42 H 9.236970 8.417040 10.346155 9.618846 10.521069 43 H 2.934377 4.300239 4.263923 5.301910 5.288478 44 H 9.791086 8.146049 10.496844 8.975605 10.125466 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236378 3.322793 0.000000 34 H 9.838743 2.599347 1.779409 0.000000 35 H 8.276785 3.058763 4.259737 4.719459 0.000000 36 H 10.007174 2.497069 4.737583 4.538234 1.776550 37 H 9.099205 2.478858 4.892906 4.857136 1.774753 38 H 8.622225 4.034567 2.556319 3.475373 3.465771 39 H 10.471515 4.284515 4.507679 4.623012 3.500541 40 H 13.903431 4.514613 6.141097 4.682128 6.489100 41 H 12.955047 5.776760 6.575485 6.169364 5.545280 42 H 11.799523 4.751285 3.639660 2.544305 6.733427 43 H 6.629438 5.160917 4.660309 5.261536 5.932034 44 H 11.106838 6.907169 4.771391 5.186528 7.116391 45 H 4.584848 6.835916 5.985265 7.040351 6.638590 46 H 4.601286 5.572674 4.241947 5.787946 3.924626 47 H 2.673354 8.952497 7.710934 9.048767 8.151722 48 H 2.675251 8.048000 6.473085 8.134715 6.157075 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112129 4.660645 2.414703 0.000000 40 H 5.009889 6.209473 6.026408 4.947787 0.000000 41 H 4.499222 6.267747 4.753829 2.497873 4.296042 42 H 6.248799 7.041066 4.525602 5.267608 4.288025 43 H 6.833541 5.631232 6.633598 8.310233 9.343375 44 H 7.179936 8.307805 3.719955 4.594431 6.798936 45 H 7.953372 6.666527 7.480543 9.285822 11.195891 46 H 5.599767 5.074412 4.191329 5.927628 9.422288 47 H 9.703195 8.499252 8.807763 10.712397 13.282496 48 H 7.902962 7.329402 6.275511 7.992173 11.846272 41 42 43 44 45 41 H 0.000000 42 H 6.055952 0.000000 43 H 10.455581 7.578053 0.000000 44 H 5.572026 4.163240 9.349225 0.000000 45 H 11.632926 9.331821 2.300115 10.314459 0.000000 46 H 8.414600 7.799101 4.763048 7.313944 4.292612 47 H 13.168786 11.199486 4.723376 11.467324 2.457635 48 H 10.448726 9.981426 6.318034 8.882873 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832953 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525514284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103772130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1509 837. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3430 458. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000128 -0.000001743 -0.000001119 2 9 0.000000117 -0.000001321 -0.000000412 3 9 -0.000000002 0.000000869 -0.000000271 4 8 0.000000005 0.000000903 0.000000342 5 7 0.000000182 -0.000000416 0.000001545 6 7 0.000000020 -0.000000163 -0.000000697 7 7 0.000000029 0.000000272 0.000001798 8 7 0.000000101 -0.000000465 0.000002616 9 7 -0.000000094 0.000001014 0.000000397 10 6 -0.000000012 0.000000028 -0.000000079 11 6 0.000000033 -0.000000200 -0.000001005 12 6 0.000000003 -0.000000763 0.000000616 13 6 -0.000000011 0.000000354 -0.000000023 14 6 -0.000000022 0.000000576 -0.000001591 15 6 0.000000015 -0.000000634 -0.000000864 16 6 -0.000000052 -0.000000274 -0.000000283 17 6 -0.000000116 0.000001136 -0.000000032 18 6 0.000000083 -0.000000726 -0.000000647 19 6 0.000000017 -0.000000263 -0.000000403 20 6 -0.000000102 0.000001413 0.000000001 21 6 -0.000000173 -0.000000784 0.000001822 22 6 0.000000094 -0.000001591 -0.000000931 23 6 -0.000000069 0.000000685 -0.000000234 24 6 0.000000022 -0.000000332 -0.000000464 25 6 -0.000000088 0.000000141 0.000002686 26 6 0.000000020 -0.000000794 -0.000000612 27 6 -0.000000043 0.000000529 -0.000000091 28 6 0.000000011 -0.000000507 -0.000000341 29 6 -0.000000147 0.000000897 0.000000079 30 6 -0.000000061 0.000000380 -0.000000015 31 6 0.000000126 0.000000944 0.000000136 32 1 0.000000023 -0.000000714 -0.000001216 33 1 0.000000050 -0.000000716 0.000000735 34 1 0.000000119 -0.000001323 0.000000456 35 1 -0.000000068 0.000001109 -0.000001383 36 1 -0.000000057 0.000000853 -0.000001666 37 1 0.000000002 0.000000363 -0.000002273 38 1 -0.000000082 0.000000908 0.000000897 39 1 -0.000000139 0.000001726 0.000000176 40 1 0.000000057 -0.000000749 -0.000000530 41 1 -0.000000128 0.000002092 0.000000091 42 1 0.000000118 -0.000001491 0.000001672 43 1 0.000000127 -0.000002145 -0.000000940 44 1 -0.000000057 0.000000745 0.000003104 45 1 0.000000097 -0.000001471 -0.000000913 46 1 -0.000000062 0.000000904 -0.000000003 47 1 0.000000075 -0.000000830 -0.000000508 48 1 -0.000000091 0.000001573 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000078 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= -2.64D-11 DEPred=-2.61D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.29607228D-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= 3.16376077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 -0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 -0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 -0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R51 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 A1 1.56029 0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 -0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 -0.00000 0.00000 -0.00000 -0.00000 1.87567 A21 1.93313 -0.00000 0.00000 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2.11200 A59 2.24954 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.113651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717589 2.594865 2 9 0 -3.548874 -0.960076 1.777144 3 9 0 -6.994219 -0.946797 -1.385119 4 8 0 -0.814735 0.224332 -1.276509 5 7 0 -2.100905 2.015155 0.698644 6 7 0 1.550645 -1.061453 0.252432 7 7 0 -1.835332 2.723424 -0.423138 8 7 0 -3.641115 3.568947 0.632047 9 7 0 8.615223 1.015988 -1.665438 10 6 0 -1.510281 -0.227862 -0.142811 11 6 0 -0.881164 -1.590425 0.278637 12 6 0 -1.349936 0.812084 0.993758 13 6 0 -2.997596 -0.431980 -0.467432 14 6 0 -0.814170 -2.562915 -0.903289 15 6 0 0.483998 -1.421558 0.894140 16 6 0 -3.942754 -0.784164 0.493865 17 6 0 -3.470361 -0.264275 -1.768844 18 6 0 2.651111 -0.991315 1.079928 19 6 0 -5.287143 -0.962685 0.219554 20 6 0 -4.810690 -0.434001 -2.097294 21 6 0 -3.184565 2.525727 1.303055 22 6 0 2.406356 -1.310033 2.386946 23 6 0 -5.698079 -0.780128 -1.091659 24 6 0 3.944757 -0.575506 0.504437 25 6 0 -2.785581 3.642715 -0.415879 26 6 0 5.143239 -0.716549 1.213984 27 6 0 3.977280 -0.024055 -0.781754 28 6 0 6.345942 -0.307052 0.661188 29 6 0 5.175268 0.386852 -1.344807 30 6 0 6.365647 0.248582 -0.623061 31 6 0 7.609879 0.672941 -1.200404 32 1 0 -1.538167 -2.008870 1.046691 33 1 0 -0.293308 1.071695 1.084129 34 1 0 -1.708881 0.423960 1.946039 35 1 0 -0.148189 -2.172050 -1.673118 36 1 0 -1.807146 -2.710101 -1.334752 37 1 0 -0.434973 -3.531402 -0.568732 38 1 0 -0.996058 1.174848 -1.371528 39 1 0 -2.754143 -0.000338 -2.537215 40 1 0 -5.985236 -1.232274 1.001566 41 1 0 -5.166332 -0.301466 -3.111701 42 1 0 -3.592548 2.113122 2.214410 43 1 0 3.089862 -1.315482 3.222837 44 1 0 -2.856092 4.391343 -1.191453 45 1 0 5.145772 -1.161738 2.202971 46 1 0 3.049080 0.078181 -1.331573 47 1 0 7.270716 -0.420705 1.215322 48 1 0 5.193850 0.815764 -2.340306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442536 0.000000 3 F 8.742500 4.676589 0.000000 4 O 4.605630 4.266513 6.290418 0.000000 5 N 5.066115 3.480198 6.087672 2.960154 0.000000 6 N 2.560480 5.323544 8.701116 3.096114 4.795669 7 N 5.960108 4.620135 6.403909 2.831135 1.352985 8 N 7.148119 4.672452 5.975300 4.776762 2.188824 9 N 9.352005 12.795368 15.734859 9.471119 11.019193 10 C 3.850977 2.894516 5.668666 1.404825 2.467389 11 C 2.836694 3.124026 6.368028 2.390864 3.829410 12 C 3.657734 2.930798 6.372649 2.405412 1.448595 13 C 5.008646 2.370847 4.132818 2.418724 2.855216 14 C 3.924682 4.151195 6.406013 2.812123 5.018028 15 C 1.746906 4.154121 7.832251 3.017843 4.304758 16 C 5.227041 1.353844 3.587265 3.733067 3.357161 17 C 6.243284 3.614462 3.609800 2.744718 3.627631 18 C 2.535912 6.239143 9.955442 4.363792 5.636124 19 C 6.532822 2.334025 2.342933 4.863090 4.387388 20 C 7.389346 4.108552 2.353286 4.132159 4.599845 21 C 5.930218 3.536708 5.813619 4.191260 1.341758 22 C 1.716892 5.996590 10.135641 5.113766 5.850012 23 C 7.487789 3.589080 1.339357 4.989003 4.894738 24 C 3.983820 7.610663 11.107181 5.144344 6.580218 25 C 7.092864 5.155352 6.302038 4.038597 2.088036 26 C 4.711248 8.713741 12.414758 6.525739 7.759214 27 C 4.967389 8.004192 11.026754 4.823888 6.579840 28 C 6.084896 9.978937 13.511349 7.437227 8.760324 29 C 6.286412 9.363303 12.242412 5.992597 7.731090 30 C 6.763060 10.272272 13.434869 7.210096 8.749297 31 C 8.194840 11.664061 14.694807 8.436893 9.985351 32 H 2.779295 2.382535 6.067142 3.302696 4.078062 33 H 3.339783 3.899625 7.421166 2.561742 2.075120 34 H 3.325796 2.308605 6.396123 3.350248 2.059510 35 H 4.385400 4.993781 6.960770 2.518775 5.193365 36 H 4.793108 3.972418 5.478823 3.098252 5.152576 37 H 3.834853 4.670250 7.097209 3.840664 5.928395 38 H 5.210815 4.581366 6.362350 0.972311 2.492472 39 H 6.448027 4.490700 4.494592 2.324039 3.867779 40 H 6.939625 2.571278 2.606878 5.834844 5.072040 41 H 8.342158 5.191410 2.595902 4.751924 5.411312 42 H 5.804331 3.104457 5.821605 4.844614 2.128884 43 H 2.454333 6.803614 11.093145 6.153131 6.663990 44 H 8.041785 6.158750 6.757022 4.640943 3.128744 45 H 4.446544 8.707403 12.660963 7.039575 8.054190 46 H 4.890844 7.367163 10.095608 3.866970 5.864810 47 H 6.788563 10.847585 14.509564 8.485271 9.696785 48 H 7.106886 9.825591 12.351843 6.130624 7.992947 6 7 8 9 10 6 N 0.000000 7 N 5.123137 0.000000 8 N 6.966999 2.255920 0.000000 9 N 7.609353 10.661742 12.728466 0.000000 10 C 3.196929 2.982337 4.422286 10.314620 0.000000 11 C 2.488814 4.473502 5.861855 10.037638 1.558840 12 C 3.531724 2.428256 3.602864 10.315875 1.548867 13 C 4.647680 3.362944 4.198855 11.763901 1.535951 14 C 3.030252 5.405433 6.924493 10.114488 2.552522 15 C 1.295839 4.929036 6.479999 8.866222 2.545059 16 C 5.505689 4.193483 4.365737 12.868796 2.575219 17 C 5.470973 3.662047 4.526259 12.153645 2.547003 18 C 1.378657 6.015536 7.783874 6.865633 4.403991 19 C 6.838580 5.090722 4.838931 14.168420 3.864707 20 C 6.810395 4.650257 4.984055 13.510888 3.841249 21 C 6.032734 2.199831 1.321740 12.260761 3.532139 22 C 2.313047 6.492863 7.965929 7.770600 4.786524 23 C 7.377650 5.257624 5.110452 14.436962 4.329314 24 C 2.455896 6.719581 8.645127 5.390219 5.504292 25 C 6.432627 1.322165 1.354816 11.766028 4.084400 26 C 3.735006 7.950726 9.791271 4.831918 6.808013 27 C 2.834483 6.439232 8.540986 4.834573 5.528392 28 C 4.871456 8.791633 10.712867 3.509025 7.897654 29 C 4.217423 7.446983 9.579263 3.511682 6.820501 30 C 5.066254 8.568599 10.617693 2.595391 7.904928 31 C 6.467857 9.696424 11.761360 1.159592 9.225360 32 H 3.327041 4.964203 5.975480 10.936029 2.141887 33 H 2.939762 2.716229 4.201006 9.323365 2.162234 34 H 3.962229 3.304017 3.918041 10.953555 2.197181 35 H 2.797714 5.326779 7.104461 9.325290 2.824359 36 H 4.063490 5.509540 6.830680 11.073340 2.769542 37 H 3.273779 6.411322 7.882650 10.187618 3.500153 38 H 3.758189 2.000478 4.091741 9.617086 1.934365 39 H 5.238253 3.568251 4.854970 11.447943 2.707790 40 H 7.574951 5.907540 5.355668 15.011362 4.726908 41 H 7.550678 5.241554 5.596608 13.919720 4.710247 42 H 6.354504 3.227528 2.150735 12.856383 3.920782 43 H 3.355150 7.339172 8.710677 7.736963 5.802743 44 H 7.158010 2.101002 2.148895 11.966985 4.924217 45 H 4.091406 8.409920 10.102305 5.634196 7.118839 46 H 2.460314 5.628503 7.797432 5.654458 4.721715 47 H 5.835832 9.771910 11.632952 3.488633 8.887498 48 H 4.849658 7.531541 9.719645 3.493040 7.131866 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529339 0.000000 14 C 1.532049 3.908511 3.081916 0.000000 15 C 1.506993 2.891781 3.867123 2.493729 0.000000 16 C 3.173281 3.085548 1.393359 3.860574 4.490281 17 C 3.557357 3.645096 1.394742 3.617774 4.905889 18 C 3.671236 4.389539 5.883457 4.290833 2.217207 19 C 4.450865 4.387573 2.448597 4.881496 5.828524 20 C 4.735349 4.804597 2.437983 4.682958 6.160979 21 C 4.826779 2.529446 3.452189 6.031667 5.404315 22 C 3.915530 4.533661 6.174232 4.771493 2.436466 23 C 5.073160 5.078430 2.793470 5.202536 6.524791 24 C 4.936655 5.495327 7.011518 5.345921 3.583926 25 C 5.612032 3.472841 4.080533 6.529462 6.168724 26 C 6.158893 6.674319 8.317531 6.586549 4.723120 27 C 5.213677 5.677218 6.993861 5.423889 4.118817 28 C 7.350133 7.783933 9.412284 7.668358 5.971497 29 C 6.574615 6.944638 8.260506 6.690996 5.503748 30 C 7.530689 7.903282 9.389233 7.715751 6.299608 31 C 8.911128 9.225616 10.690024 9.029044 7.717009 32 H 1.093918 2.827723 2.628514 2.152571 2.111245 33 H 2.842759 1.091800 3.461438 4.175107 2.618513 34 H 2.742825 1.089183 2.866751 4.223813 3.053055 35 H 2.164460 4.178694 3.549738 1.090386 2.748401 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726892 38 H 3.222263 2.418968 2.721294 3.771367 3.750353 39 H 3.737037 3.885820 2.128282 3.605553 4.927435 40 H 5.167441 5.066110 3.424094 5.669127 6.472894 41 H 5.614130 5.714864 3.422368 5.378899 7.016238 42 H 4.981474 2.865659 3.744835 6.269350 5.554755 43 H 4.951057 5.404363 7.173270 5.815709 3.496371 44 H 6.468620 4.455866 4.879413 7.253564 7.021091 45 H 6.341199 6.895824 8.601049 6.865352 4.848988 46 H 4.563315 5.029624 6.129379 4.699310 3.712501 47 H 8.288473 8.711171 10.405288 8.628033 6.867635 48 H 7.039489 7.344190 8.494957 7.041079 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790914 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129195 2.423695 0.000000 21 C 3.490704 4.159609 6.817220 4.214715 4.792352 22 C 6.646164 7.273239 1.367401 8.000510 8.541755 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890278 7.762000 1.475671 9.244406 9.134926 25 C 4.665184 4.190944 7.298582 5.279327 4.852611 26 C 9.114736 9.126659 2.510810 10.480569 10.494050 27 C 8.058034 7.516609 2.481969 9.365531 8.895342 28 C 10.301112 10.112700 3.780917 11.659913 11.493293 29 C 9.374983 8.680476 3.761655 10.664451 10.047854 30 C 10.420040 9.915790 4.270280 11.745837 11.293794 31 C 11.766777 11.134326 5.706053 13.077642 12.502010 32 H 2.754553 3.834609 4.311215 3.979131 4.803567 33 H 4.136554 4.474141 3.595224 5.461189 5.726719 34 H 2.925502 4.168553 4.665049 4.208027 5.167770 35 H 4.584841 3.832180 4.099936 5.608353 4.993962 36 H 3.407916 2.989446 5.353593 4.192816 3.844915 37 H 4.580497 4.618221 4.323660 5.546464 5.574701 38 H 4.000055 2.889829 4.899361 5.051139 4.203159 39 H 3.348824 1.083062 6.578946 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.838000 2.163553 8.897081 3.398392 1.083083 42 H 3.387800 4.640395 7.064549 4.038773 5.153882 43 H 7.562227 8.310141 2.211255 8.906087 9.565538 44 H 5.550406 4.731330 8.028789 6.047030 5.284406 45 H 9.255534 9.529874 2.741096 10.621642 10.869821 46 H 7.277472 6.543057 2.667871 8.542951 7.913573 47 H 11.242531 11.149011 4.656681 12.608930 12.527329 48 H 9.698960 8.749949 4.629152 10.934669 10.085226 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 4.793859 8.835347 0.000000 24 C 7.815540 2.539695 9.776179 0.000000 25 C 2.088440 7.703360 5.338620 7.996113 0.000000 26 C 8.937147 3.036214 11.083961 1.399895 9.193793 27 C 7.882883 3.763270 9.709802 1.399801 7.701647 28 C 9.963293 4.416396 12.180095 2.421224 10.007270 29 C 9.026226 4.946947 10.938720 2.420743 8.650934 30 C 10.005092 5.212045 12.116572 2.794831 9.762584 31 C 11.234774 6.624041 13.387494 4.230629 10.839771 32 H 4.831037 4.224206 4.836033 5.693068 5.969553 33 H 3.243687 3.828596 6.113498 4.583722 3.882215 34 H 2.647357 4.487350 5.156659 5.919525 4.135012 35 H 6.336110 4.873693 5.751245 4.903356 6.507533 36 H 6.022392 5.793516 4.350086 6.404959 6.493068 37 H 6.910329 4.663010 5.961816 5.391757 7.550939 38 H 3.710503 5.645989 5.099928 5.567283 3.194687 39 H 4.616702 7.252132 3.371122 7.379548 4.215791 40 H 4.696512 8.505536 2.160668 9.964098 6.001038 41 H 5.604505 9.412647 2.142998 9.806299 5.337789 42 H 1.080399 6.909024 4.871781 8.183135 3.147900 43 H 7.603216 1.079780 9.804559 2.944165 8.505575 44 H 3.132249 8.544237 5.901776 8.590528 1.080246 45 H 9.154330 2.749589 11.339723 2.161278 9.635741 46 H 7.196532 4.020898 8.792442 2.144873 6.898382 47 H 10.862875 5.081890 13.177291 3.404603 10.968195 48 H 9.294939 5.885240 11.078813 3.404178 8.681382 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807294 6.140265 8.074897 7.518574 8.387755 33 H 5.724572 4.787495 6.794076 6.022795 6.923417 34 H 6.984856 6.322499 8.189347 7.630370 8.475201 35 H 6.201051 4.735811 7.148492 5.915653 7.027954 36 H 7.666691 6.401581 8.731052 7.638411 8.720944 37 H 6.497531 5.640463 7.608544 6.886929 7.780723 38 H 6.924826 5.149689 7.760988 6.221488 7.457404 39 H 8.772291 6.956598 9.650669 8.027908 9.321830 40 H 11.142443 10.192730 12.370523 11.518849 12.544986 41 H 11.187988 9.439875 12.114750 10.514008 11.810268 42 H 9.236983 8.417056 10.346175 9.618868 10.521093 43 H 2.934377 4.300238 4.263923 5.301909 5.288478 44 H 9.791117 8.146077 10.496886 8.975644 10.125513 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236411 3.322793 0.000000 34 H 9.838769 2.599352 1.779409 0.000000 35 H 8.276778 3.058762 4.259736 4.719462 0.000000 36 H 10.007167 2.497068 4.737581 4.538236 1.776550 37 H 9.099184 2.478857 4.892905 4.857139 1.774753 38 H 8.622259 4.034567 2.556316 3.475371 3.465771 39 H 10.471548 4.284528 4.507671 4.623004 3.500571 40 H 13.903441 4.514594 6.141102 4.682131 6.489086 41 H 12.955079 5.776767 6.575478 6.169354 5.545302 42 H 11.799553 4.751302 3.639655 2.544306 6.733438 43 H 6.629438 5.160915 4.660314 5.261540 5.932036 44 H 11.106896 6.907166 4.771393 5.186528 7.116380 45 H 4.584848 6.835909 5.985284 7.040364 6.638585 46 H 4.601286 5.572679 4.241962 5.787961 3.924630 47 H 2.673355 8.952492 7.710962 9.048788 8.151714 48 H 2.675252 8.048003 6.473110 8.134738 6.157073 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807087 0.000000 39 H 3.112159 4.660674 2.414695 0.000000 40 H 5.009869 6.209448 6.026418 4.947787 0.000000 41 H 4.499244 6.267769 4.753829 2.497872 4.296042 42 H 6.248815 7.041080 4.525602 5.267597 4.288079 43 H 6.833540 5.631230 6.633603 8.310246 9.343360 44 H 7.179925 8.307796 3.719945 4.594380 6.798967 45 H 7.953363 6.666510 7.480559 9.285843 11.195878 46 H 5.599773 5.074410 4.191350 5.927658 9.422298 47 H 9.703185 8.499231 8.807788 10.712425 13.282492 48 H 7.902962 7.329390 6.275542 7.992208 11.846288 41 42 43 44 45 41 H 0.000000 42 H 6.055946 0.000000 43 H 10.455589 7.578051 0.000000 44 H 5.571985 4.163240 9.349234 0.000000 45 H 11.632940 9.331831 2.300115 10.314487 0.000000 46 H 8.414628 7.799116 4.763047 7.313963 4.292613 47 H 13.168808 11.199507 4.723377 11.467371 2.457635 48 H 10.448761 9.981451 6.318033 8.882915 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629145 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7513935247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7092193642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -0.000004 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1433 724. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1625 980. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000107 -0.000001678 -0.000001087 2 9 -0.000000054 -0.000001118 -0.000000359 3 9 0.000000034 0.000000923 -0.000000262 4 8 -0.000000115 0.000000546 0.000000310 5 7 0.000000094 -0.000000602 0.000001681 6 7 -0.000000049 -0.000000229 -0.000000728 7 7 -0.000000204 0.000000352 0.000002071 8 7 0.000000100 -0.000000590 0.000002506 9 7 -0.000000078 0.000001272 0.000000384 10 6 0.000000065 0.000000061 -0.000000131 11 6 -0.000000022 -0.000000163 -0.000000862 12 6 0.000000154 -0.000000652 0.000000712 13 6 -0.000000001 0.000000334 -0.000000208 14 6 -0.000000005 0.000000625 -0.000001649 15 6 0.000000032 -0.000000540 -0.000001003 16 6 -0.000000011 -0.000000318 -0.000000289 17 6 0.000000022 0.000001072 0.000000119 18 6 0.000000014 -0.000000730 -0.000000691 19 6 0.000000104 -0.000000052 -0.000000258 20 6 -0.000000042 0.000001261 -0.000000036 21 6 -0.000000085 -0.000000933 0.000001720 22 6 0.000000068 -0.000001734 -0.000000857 23 6 -0.000000205 0.000000726 -0.000000258 24 6 0.000000021 -0.000000361 -0.000000529 25 6 -0.000000028 0.000000499 0.000002619 26 6 0.000000194 -0.000000818 -0.000000619 27 6 0.000000043 0.000000529 -0.000000225 28 6 0.000000022 -0.000000304 -0.000000635 29 6 0.000000175 0.000000832 0.000000249 30 6 0.000000074 0.000000505 -0.000000076 31 6 -0.000000385 0.000000536 0.000000385 32 1 0.000000146 -0.000000757 -0.000001245 33 1 0.000000114 -0.000000785 0.000000871 34 1 0.000000028 -0.000001307 0.000000356 35 1 -0.000000057 0.000001098 -0.000001389 36 1 -0.000000035 0.000000873 -0.000001665 37 1 -0.000000010 0.000000363 -0.000002285 38 1 -0.000000140 0.000000957 0.000000815 39 1 -0.000000034 0.000001583 0.000000141 40 1 0.000000016 -0.000000626 -0.000000516 41 1 -0.000000129 0.000002004 0.000000056 42 1 0.000000097 -0.000001516 0.000001614 43 1 0.000000142 -0.000002122 -0.000000930 44 1 -0.000000024 0.000000804 0.000003130 45 1 0.000000074 -0.000001462 -0.000000881 46 1 -0.000000096 0.000000851 -0.000000006 47 1 -0.000000010 -0.000000763 -0.000000504 48 1 -0.000000120 0.000001556 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000143 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= 5.37D-11 DEPred=-2.11D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.08450320D-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= 3.16376080D-03 Quartic linear search produced a step of -0.86302. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 -0.00000 -0.00000 2.65474 R6 1.83740 0.00000 -0.00000 0.00000 -0.00000 1.83740 R7 2.55677 0.00000 -0.00000 0.00000 -0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 -0.00000 -0.00000 2.61473 R30 2.62744 0.00000 0.00000 0.00000 0.00000 2.62744 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 -0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 R39 2.04049 0.00000 0.00000 -0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 -0.00000 0.00000 -0.00000 0.00000 2.04137 R43 2.61832 -0.00000 -0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 0.00000 -0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 -0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 0.00000 1.79008 A9 1.87520 -0.00000 0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 -0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 -0.00000 -0.00000 2.03109 A30 1.92179 0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 -0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92904 0.00000 -0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 -0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 0.00000 1.92155 A58 2.11200 0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 -0.00000 0.00000 0.00000 0.00000 2.24954 A60 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 -0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 -0.00000 0.00000 2.12330 A68 2.15537 0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 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0.00000 0.01154 D10 -1.03266 -0.00000 -0.00001 -0.00000 -0.00001 -1.03267 D11 1.05084 -0.00000 -0.00001 -0.00001 -0.00001 1.05083 D12 3.11659 -0.00000 -0.00001 -0.00001 -0.00001 3.11658 D13 1.96420 -0.00000 -0.00001 -0.00001 -0.00002 1.96418 D14 -2.23549 0.00000 -0.00001 -0.00001 -0.00002 -2.23551 D15 -0.16973 -0.00000 -0.00001 -0.00001 -0.00002 -0.16976 D16 -0.01783 -0.00000 -0.00000 -0.00000 -0.00000 -0.01784 D17 3.12836 -0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02675 -0.00000 0.00000 0.00001 0.00001 -3.02674 D19 0.11944 -0.00000 -0.00000 0.00001 0.00001 0.11945 D20 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00580 D21 3.14058 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D22 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00110 D23 -3.12671 0.00000 0.00001 -0.00000 0.00000 -3.12670 D24 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 -0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D30 -0.90486 0.00000 0.00000 -0.00000 -0.00000 -0.90487 D31 1.26215 0.00000 -0.00000 -0.00000 -0.00000 1.26215 D32 -2.97464 0.00000 -0.00000 -0.00000 -0.00000 -2.97465 D33 -2.97529 -0.00000 -0.00000 0.00000 0.00000 -2.97529 D34 -0.80828 -0.00000 -0.00000 0.00000 -0.00000 -0.80828 D35 1.23812 -0.00000 -0.00000 0.00000 -0.00000 1.23812 D36 1.19094 0.00000 -0.00000 -0.00000 -0.00000 1.19094 D37 -2.92523 0.00000 -0.00000 0.00000 -0.00000 -2.92523 D38 -0.87884 0.00000 -0.00000 -0.00000 -0.00000 -0.87884 D39 1.23647 0.00000 0.00000 0.00000 0.00001 1.23647 D40 -0.84736 -0.00000 0.00000 0.00001 0.00001 -0.84735 D41 -2.95360 0.00000 0.00000 0.00001 0.00001 -2.95359 D42 -2.99251 -0.00000 0.00000 0.00000 0.00001 -2.99250 D43 1.20685 -0.00000 0.00000 0.00001 0.00001 1.20686 D44 -0.89939 -0.00000 0.00000 0.00001 0.00001 -0.89938 D45 -0.88366 0.00000 0.00000 0.00000 0.00001 -0.88365 D46 -2.96748 0.00000 0.00000 0.00001 0.00001 -2.96748 D47 1.20946 0.00000 0.00000 0.00001 0.00001 1.20947 D48 -3.05925 0.00000 0.00001 0.00000 0.00002 -3.05923 D49 0.07889 0.00000 0.00001 0.00001 0.00002 0.07892 D50 1.16214 0.00000 0.00002 0.00000 0.00002 1.16216 D51 -1.98290 0.00000 0.00002 0.00001 0.00002 -1.98288 D52 -0.95620 0.00000 0.00002 0.00000 0.00002 -0.95618 D53 2.18194 0.00000 0.00002 0.00001 0.00002 2.18196 D54 1.11775 -0.00000 -0.00000 -0.00000 -0.00000 1.11775 D55 -0.98362 -0.00000 -0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07345 -0.00000 -0.00000 -0.00000 -0.00000 -3.07345 D57 -1.06822 0.00000 0.00000 -0.00000 -0.00000 -1.06822 D58 3.11359 0.00000 0.00000 -0.00000 -0.00000 3.11359 D59 1.02377 0.00000 0.00000 -0.00000 -0.00000 1.02377 D60 -3.12313 0.00000 0.00000 -0.00000 -0.00000 -3.12313 D61 1.05869 0.00000 0.00000 -0.00000 -0.00000 1.05869 D62 -1.03114 0.00000 0.00000 -0.00000 -0.00000 -1.03114 D63 1.92871 0.00000 0.00000 0.00000 0.00001 1.92872 D64 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0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00001 0.00000 -0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93288 -0.00000 -0.00001 -0.00000 -0.00001 -2.93289 D90 0.21054 -0.00000 -0.00001 -0.00000 -0.00001 0.21053 D91 0.22429 -0.00000 -0.00001 -0.00000 -0.00001 0.22428 D92 -2.91548 0.00000 -0.00000 -0.00000 -0.00001 -2.91548 D93 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D94 0.00081 -0.00000 -0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 D97 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13161 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 -0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 0.00000 -0.01218 D113 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.190199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717608 2.594864 2 9 0 -3.548886 -0.960028 1.777151 3 9 0 -6.994215 -0.946778 -1.385129 4 8 0 -0.814729 0.224324 -1.276506 5 7 0 -2.100893 2.015152 0.698650 6 7 0 1.550641 -1.061462 0.252433 7 7 0 -1.835317 2.723429 -0.423126 8 7 0 -3.641112 3.568934 0.632050 9 7 0 8.615204 1.016027 -1.665438 10 6 0 -1.510277 -0.227866 -0.142809 11 6 0 -0.881168 -1.590431 0.278640 12 6 0 -1.349924 0.812080 0.993760 13 6 0 -2.997592 -0.431976 -0.467432 14 6 0 -0.814178 -2.562924 -0.903284 15 6 0 0.483996 -1.421570 0.894142 16 6 0 -3.942758 -0.784134 0.493867 17 6 0 -3.470349 -0.264295 -1.768850 18 6 0 2.651109 -0.991327 1.079926 19 6 0 -5.287147 -0.962648 0.219553 20 6 0 -4.810677 -0.434017 -2.097304 21 6 0 -3.184563 2.525713 1.303054 22 6 0 2.406357 -1.310053 2.386944 23 6 0 -5.698075 -0.780115 -1.091666 24 6 0 3.944753 -0.575511 0.504435 25 6 0 -2.785570 3.642715 -0.415868 26 6 0 5.143235 -0.716545 1.213982 27 6 0 3.977271 -0.024060 -0.781756 28 6 0 6.345936 -0.307038 0.661186 29 6 0 5.175256 0.386857 -1.344809 30 6 0 6.365636 0.248597 -0.623063 31 6 0 7.609864 0.672968 -1.200404 32 1 0 -1.538172 -2.008871 1.046696 33 1 0 -0.293295 1.071690 1.084124 34 1 0 -1.708863 0.423956 1.946043 35 1 0 -0.148196 -2.172063 -1.673114 36 1 0 -1.807156 -2.710107 -1.334746 37 1 0 -0.434984 -3.531411 -0.568726 38 1 0 -0.996053 1.174840 -1.371530 39 1 0 -2.754125 -0.000379 -2.537222 40 1 0 -5.985247 -1.232215 1.001567 41 1 0 -5.166312 -0.301500 -3.111715 42 1 0 -3.592551 2.113099 2.214404 43 1 0 3.089865 -1.315505 3.222833 44 1 0 -2.856078 4.391348 -1.191437 45 1 0 5.145772 -1.161733 2.202970 46 1 0 3.049070 0.078170 -1.331575 47 1 0 7.270710 -0.420683 1.215320 48 1 0 5.193834 0.815770 -2.340308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442559 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605631 4.266513 6.290416 0.000000 5 N 5.066118 3.480165 6.087673 2.960156 0.000000 6 N 2.560480 5.323555 8.701111 3.096106 4.795661 7 N 5.960113 4.620108 6.403913 2.831145 1.352985 8 N 7.148122 4.672394 5.975280 4.776761 2.188824 9 N 9.352005 12.795363 15.734839 9.471098 11.019161 10 C 3.850980 2.894518 5.668665 1.404825 2.467389 11 C 2.836695 3.124046 6.368026 2.390864 3.829408 12 C 3.657738 2.930786 6.372654 2.405411 1.448595 13 C 5.008650 2.370848 4.132818 2.418724 2.855215 14 C 3.924679 4.151221 6.406009 2.812125 5.018028 15 C 1.746906 4.154138 7.832250 3.017841 4.304756 16 C 5.227054 1.353844 3.587265 3.733066 3.357143 17 C 6.243280 3.614462 3.609800 2.744717 3.627650 18 C 2.535912 6.239155 9.955439 4.363784 5.636117 19 C 6.532835 2.334024 2.342933 4.863088 4.387373 20 C 7.389344 4.108552 2.353286 4.132158 4.599861 21 C 5.930221 3.536649 5.813602 4.191257 1.341758 22 C 1.716892 5.996607 10.135643 5.113763 5.850011 23 C 7.487794 3.589080 1.339357 4.989001 4.894739 24 C 3.983820 7.610669 11.107174 5.144332 6.580204 25 C 7.092869 5.155311 6.302032 4.038602 2.088036 26 C 4.711249 8.713749 12.414753 6.525726 7.759197 27 C 4.967388 8.004192 11.026739 4.823872 6.579823 28 C 6.084897 9.978942 13.511339 7.437211 8.760302 29 C 6.286412 9.363300 12.242394 5.992578 7.731068 30 C 6.763060 10.272271 13.434854 7.210078 8.749272 31 C 8.194840 11.664057 14.694789 8.436874 9.985323 32 H 2.779296 2.382563 6.067143 3.302696 4.078057 33 H 3.339793 3.899620 7.421169 2.561737 2.075120 34 H 3.325793 2.308597 6.396136 3.350247 2.059509 35 H 4.385397 4.993801 6.960763 2.518776 5.193367 36 H 4.793106 3.972444 5.478818 3.098256 5.152578 37 H 3.834847 4.670283 7.097207 3.840665 5.928394 38 H 5.210821 4.581355 6.362342 0.972311 2.492477 39 H 6.448018 4.490700 4.494592 2.324038 3.867809 40 H 6.939642 2.571278 2.606877 5.834842 5.072017 41 H 8.342152 5.191410 2.595902 4.751922 5.411336 42 H 5.804332 3.104385 5.821581 4.844607 2.128883 43 H 2.454333 6.803630 11.093149 6.153128 6.663989 44 H 8.041791 6.158711 6.757017 4.640951 3.128744 45 H 4.446546 8.707416 12.660962 7.039565 8.054175 46 H 4.890842 7.367161 10.095591 3.866954 5.864796 47 H 6.788565 10.847590 14.509556 8.485255 9.696762 48 H 7.106885 9.825584 12.351821 6.130605 7.992924 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966992 2.255920 0.000000 9 N 7.609352 10.661705 12.728436 0.000000 10 C 3.196923 2.982343 4.422279 10.314604 0.000000 11 C 2.488813 4.473507 5.861847 10.037637 1.558840 12 C 3.531714 2.428256 3.602863 10.315848 1.548867 13 C 4.647675 3.362949 4.198841 11.763884 1.535951 14 C 3.030254 5.405442 6.924485 10.114496 2.552523 15 C 1.295839 4.929038 6.479995 8.866221 2.545058 16 C 5.505691 4.193469 4.365695 12.868784 2.575219 17 C 5.470959 3.662076 4.526271 12.153621 2.547002 18 C 1.378657 6.015529 7.783870 6.865633 4.403986 19 C 6.838581 5.090711 4.838887 14.168406 3.864707 20 C 6.810383 4.650280 4.984062 13.510863 3.841248 21 C 6.032726 2.199831 1.321740 12.260734 3.532130 22 C 2.313047 6.492863 7.965931 7.770600 4.786523 23 C 7.377645 5.257629 5.110432 14.436942 4.329314 24 C 2.455896 6.719567 8.645118 5.390219 5.504283 25 C 6.432622 1.322165 1.354816 11.765992 4.084400 26 C 3.735007 7.950706 9.791259 4.831918 6.808004 27 C 2.834481 6.439215 8.540973 4.834573 5.528380 28 C 4.871456 8.791607 10.712849 3.509025 7.897642 29 C 4.217421 7.446958 9.579245 3.511681 6.820487 30 C 5.066254 8.568570 10.617672 2.595390 7.904915 31 C 6.467857 9.696391 11.761334 1.159592 9.225345 32 H 3.327041 4.964205 5.975467 10.936029 2.141887 33 H 2.939753 2.716224 4.201010 9.323334 2.162233 34 H 3.962216 3.304016 3.918042 10.953525 2.197182 35 H 2.797716 5.326789 7.104455 9.325297 2.824358 36 H 4.063492 5.509552 6.830669 11.073347 2.769544 37 H 3.273784 6.411330 7.882641 10.187634 3.500153 38 H 3.758185 2.000490 4.091743 9.617061 1.934365 39 H 5.238232 3.568297 4.855001 11.447914 2.707789 40 H 7.574957 5.907520 5.355609 15.011352 4.726909 41 H 7.550662 5.241587 5.596630 13.919691 4.710246 42 H 6.354493 3.227528 2.150735 12.856361 3.920769 43 H 3.355149 7.339170 8.710681 7.736964 5.802742 44 H 7.158007 2.101002 2.148895 11.966945 4.924219 45 H 4.091408 8.409903 10.102294 5.634196 7.118833 46 H 2.460311 5.628491 7.797423 5.654458 4.721702 47 H 5.835833 9.771881 11.632933 3.488634 8.887487 48 H 4.849656 7.531515 9.719625 3.493039 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173291 3.085544 1.393359 3.860588 4.490289 17 C 3.557346 3.645106 1.394742 3.617754 4.905879 18 C 3.671235 4.389530 5.883453 4.290834 2.217207 19 C 4.450872 4.387572 2.448597 4.881506 5.828531 20 C 4.735340 4.804607 2.437983 4.682940 6.160971 21 C 4.826768 2.529446 3.452174 6.031656 5.404310 22 C 3.915530 4.533658 6.174232 4.771492 2.436466 23 C 5.073159 5.078435 2.793471 5.202532 6.524791 24 C 4.936654 5.495312 7.011510 5.345924 3.583926 25 C 5.612032 3.472841 4.080529 6.529465 6.168725 26 C 6.158894 6.674302 8.317524 6.586555 4.723121 27 C 5.213673 5.677200 6.993848 5.423891 4.118815 28 C 7.350134 7.783912 9.412274 7.668365 5.971498 29 C 6.574612 6.944616 8.260491 6.690999 5.503747 30 C 7.530688 7.903259 9.389219 7.715757 6.299608 31 C 8.911127 9.225590 10.690008 9.029052 7.717008 32 H 1.093918 2.827721 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175108 2.618514 34 H 2.742822 1.089183 2.866758 4.223811 3.053047 35 H 2.164459 4.178693 3.549736 1.090386 2.748401 36 H 2.171207 4.246976 2.712794 1.092624 3.446396 37 H 2.164373 4.705783 4.022899 1.092559 2.726892 38 H 3.222264 2.418971 2.721289 3.771368 3.750354 39 H 3.737019 3.885834 2.128282 3.605521 4.927419 40 H 5.167453 5.066106 3.424095 5.669144 6.472905 41 H 5.614117 5.714876 3.422368 5.378873 7.016226 42 H 4.981457 2.865658 3.744813 6.269332 5.554746 43 H 4.951057 5.404361 7.173271 5.815707 3.496371 44 H 6.468622 4.455866 4.879412 7.253570 7.021093 45 H 6.341201 6.895810 8.601045 6.865359 4.848990 46 H 4.563309 5.029608 6.129365 4.699308 3.712497 47 H 8.288474 8.711150 10.405278 8.628042 6.867636 48 H 7.039485 7.344168 8.494940 7.041081 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623102 6.790902 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129184 2.423695 0.000000 21 C 3.490663 4.159617 6.817215 4.214677 4.792357 22 C 6.646172 7.273232 1.367401 8.000518 8.541750 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890277 7.761985 1.475671 9.244405 9.134912 25 C 4.665157 4.190967 7.298577 5.279301 4.852631 26 C 9.114736 9.126645 2.510810 10.480570 10.494037 27 C 8.058027 7.516589 2.481969 9.365523 8.895323 28 C 10.301109 10.112682 3.780917 11.659909 11.493276 29 C 9.374974 8.680454 3.761655 10.664440 10.047832 30 C 10.420032 9.915770 4.270280 11.745828 11.293774 31 C 11.766766 11.134304 5.706053 13.077631 12.501988 32 H 2.754566 3.834599 4.311215 3.979141 4.803560 33 H 4.136552 4.474146 3.595215 5.461188 5.726724 34 H 2.925506 4.168567 4.665035 4.208035 5.167786 35 H 4.584850 3.832159 4.099936 5.608359 4.993943 36 H 3.407931 2.989424 5.353595 4.192827 3.844895 37 H 4.580515 4.618201 4.323662 5.546478 5.574682 38 H 4.000045 2.889829 4.899358 5.051128 4.203157 39 H 3.348824 1.083062 6.578928 3.865485 2.147319 40 H 2.151812 3.864815 8.640071 1.082384 3.408773 41 H 3.838000 2.163553 8.897067 3.398392 1.083083 42 H 3.387750 4.640393 7.064545 4.038726 5.153877 43 H 7.562235 8.310135 2.211255 8.906095 9.565534 44 H 5.550382 4.731357 8.028785 6.047005 5.284430 45 H 9.255539 9.529863 2.741096 10.621647 10.869812 46 H 7.277463 6.543035 2.667870 8.542940 7.913552 47 H 11.242529 11.148994 4.656681 12.608928 12.527313 48 H 9.698947 8.749924 4.629152 10.934653 10.085201 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 4.793842 8.835348 0.000000 24 C 7.815531 2.539695 9.776172 0.000000 25 C 2.088440 7.703361 5.338615 7.996101 0.000000 26 C 8.937135 3.036214 11.083955 1.399895 9.193776 27 C 7.882870 3.763271 9.709788 1.399801 7.701632 28 C 9.963276 4.416396 12.180086 2.421224 10.007247 29 C 9.026209 4.946947 10.938703 2.420743 8.650913 30 C 10.005073 5.212046 12.116558 2.794831 9.762558 31 C 11.234750 6.624042 13.387476 4.230629 10.839739 32 H 4.831021 4.224206 4.836034 5.693069 5.969549 33 H 3.243692 3.828598 6.113500 4.583706 3.882213 34 H 2.647357 4.487340 5.156673 5.919506 4.135012 35 H 6.336102 4.873692 5.751239 4.903359 6.507537 36 H 6.022379 5.793515 4.350082 6.404962 6.493071 37 H 6.910318 4.663007 5.961814 5.391764 7.550940 38 H 3.710503 5.645991 5.099920 5.567274 3.194693 39 H 4.616724 7.252119 3.371122 7.379527 4.215835 40 H 4.696462 8.505548 2.160668 9.964101 6.001000 41 H 5.604520 9.412638 2.142998 9.806280 5.337823 42 H 1.080399 6.909026 4.871757 8.183127 3.147900 43 H 7.603220 1.079780 9.804562 2.944166 8.505577 44 H 3.132249 8.544238 5.901773 8.590516 1.080246 45 H 9.154320 2.749589 11.339721 2.161278 9.635726 46 H 7.196521 4.020898 8.792426 2.144873 6.898371 47 H 10.862857 5.081891 13.177282 3.404603 10.968170 48 H 9.294919 5.885241 11.078793 3.404178 8.681358 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387755 33 H 5.724553 4.787475 6.794053 6.022770 6.923390 34 H 6.984835 6.322479 8.189322 7.630346 8.475176 35 H 6.201057 4.735812 7.148498 5.915657 7.027960 36 H 7.666697 6.401581 8.731058 7.638413 8.720949 37 H 6.497542 5.640469 7.608557 6.886938 7.780736 38 H 6.924816 5.149675 7.760972 6.221469 7.457385 39 H 8.772270 6.956573 9.650645 8.027881 9.321804 40 H 11.142449 10.192726 12.370525 11.518841 12.544981 41 H 11.187971 9.439852 12.114729 10.513982 11.810243 42 H 9.236974 8.417044 10.346162 9.618853 10.521077 43 H 2.934377 4.300239 4.263923 5.301910 5.288479 44 H 9.791099 8.146062 10.496861 8.975622 10.125485 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236381 3.322796 0.000000 34 H 9.838741 2.599348 1.779409 0.000000 35 H 8.276785 3.058763 4.259735 4.719459 0.000000 36 H 10.007173 2.497069 4.737583 4.538237 1.776550 37 H 9.099198 2.478859 4.892906 4.857135 1.774753 38 H 8.622237 4.034567 2.556315 3.475373 3.465772 39 H 10.471521 4.284513 4.507678 4.623018 3.500536 40 H 13.903433 4.514611 6.141100 4.682136 6.489098 41 H 12.955053 5.776755 6.575485 6.169372 5.545274 42 H 11.799534 4.751279 3.639664 2.544307 6.733423 43 H 6.629439 5.160916 4.660317 5.261532 5.932034 44 H 11.106861 6.907164 4.771390 5.186528 7.116389 45 H 4.584848 6.835914 5.985269 7.040345 6.638591 46 H 4.601286 5.572674 4.241944 5.787943 3.924628 47 H 2.673354 8.952496 7.710938 9.048763 8.151721 48 H 2.675252 8.048000 6.473084 8.134713 6.157076 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968886 4.807088 0.000000 39 H 3.112125 4.660641 2.414704 0.000000 40 H 5.009887 6.209472 6.026406 4.947787 0.000000 41 H 4.499216 6.267742 4.753829 2.497872 4.296041 42 H 6.248793 7.041060 4.525600 5.267608 4.288018 43 H 6.833539 5.631228 6.633606 8.310235 9.343373 44 H 7.179933 8.307802 3.719952 4.594431 6.798929 45 H 7.953371 6.666522 7.480551 9.285824 11.195889 46 H 5.599770 5.074411 4.191337 5.927632 9.422290 47 H 9.703193 8.499246 8.807773 10.712401 13.282495 48 H 7.902963 7.329399 6.275521 7.992179 11.846275 41 42 43 44 45 41 H 0.000000 42 H 6.055952 0.000000 43 H 10.455581 7.578056 0.000000 44 H 5.572025 4.163240 9.349235 0.000000 45 H 11.632926 9.331824 2.300114 10.314471 0.000000 46 H 8.414604 7.799104 4.763048 7.313954 4.292613 47 H 13.168788 11.199493 4.723376 11.467343 2.457635 48 H 10.448732 9.981434 6.318035 8.882891 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832957 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7525466672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7103724333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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= -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3445 3029. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 -0.000001739 -0.000001044 2 9 0.000000072 -0.000001130 -0.000000506 3 9 -0.000000082 0.000000916 -0.000000290 4 8 -0.000000187 0.000000729 0.000000078 5 7 -0.000000053 -0.000000487 0.000001337 6 7 0.000000064 -0.000000354 -0.000000727 7 7 0.000000028 0.000000331 0.000002072 8 7 -0.000000057 -0.000000296 0.000002639 9 7 -0.000000068 0.000001164 0.000000401 10 6 0.000000080 0.000000121 0.000000092 11 6 0.000000025 -0.000000219 -0.000000886 12 6 0.000000052 -0.000000600 0.000000635 13 6 0.000000037 0.000000198 -0.000000048 14 6 -0.000000011 0.000000594 -0.000001613 15 6 0.000000089 -0.000000484 -0.000000949 16 6 0.000000091 -0.000000627 -0.000000224 17 6 -0.000000155 0.000001369 -0.000000022 18 6 0.000000031 -0.000000724 -0.000000727 19 6 -0.000000032 -0.000000158 -0.000000423 20 6 -0.000000093 0.000001381 -0.000000042 21 6 0.000000145 -0.000001005 0.000001984 22 6 0.000000085 -0.000001547 -0.000000894 23 6 0.000000013 0.000000691 -0.000000150 24 6 -0.000000008 -0.000000349 -0.000000474 25 6 0.000000045 0.000000094 0.000002516 26 6 0.000000039 -0.000000858 -0.000000602 27 6 -0.000000059 0.000000507 -0.000000110 28 6 0.000000054 -0.000000452 -0.000000305 29 6 -0.000000107 0.000000890 0.000000063 30 6 -0.000000059 0.000000424 0.000000001 31 6 0.000000035 0.000000775 0.000000134 32 1 -0.000000005 -0.000000755 -0.000001248 33 1 -0.000000008 -0.000000755 0.000000856 34 1 0.000000004 -0.000001322 0.000000397 35 1 -0.000000059 0.000001113 -0.000001388 36 1 -0.000000057 0.000000868 -0.000001662 37 1 -0.000000011 0.000000368 -0.000002264 38 1 -0.000000004 0.000000922 0.000000894 39 1 -0.000000050 0.000001694 0.000000181 40 1 0.000000068 -0.000000725 -0.000000504 41 1 -0.000000124 0.000002077 0.000000083 42 1 0.000000039 -0.000001514 0.000001625 43 1 0.000000121 -0.000002129 -0.000000935 44 1 -0.000000059 0.000000799 0.000003110 45 1 0.000000099 -0.000001434 -0.000000944 46 1 -0.000000027 0.000000872 0.000000001 47 1 0.000000063 -0.000000789 -0.000000504 48 1 -0.000000093 0.000001559 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 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= 0.00D+00 DEPred=-5.19D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.05800752D-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= 3.16376081D-03 Quartic linear search produced a step of -0.59646. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 -0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 -0.00000 0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 -0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 0.00000 -0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 -0.00000 0.00000 -0.00000 2.06053 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 -0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 -0.00000 0.00000 0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 -0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 0.00000 -0.00000 2.04673 R38 2.04166 0.00000 -0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 -0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 -0.00000 1.95405 A7 1.79092 0.00000 -0.00000 0.00000 0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 -0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90161 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 0.00000 -0.00000 1.90193 A20 1.87567 0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 -0.00000 -0.00000 1.87886 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 -0.00000 -0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 -0.00000 0.00000 0.00000 2.14674 A28 2.10535 0.00000 0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 -0.00000 0.00000 -0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 -0.00000 0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 -0.00000 0.00000 2.18284 A39 2.08225 -0.00000 -0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 -0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 -0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 -0.00000 0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 -0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 -0.00000 -0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 -0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 -0.00000 -0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A58 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.210546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751546 -1.717596 2.594867 2 9 0 -3.548882 -0.960062 1.777148 3 9 0 -6.994223 -0.946763 -1.385119 4 8 0 -0.814734 0.224313 -1.276511 5 7 0 -2.100892 2.015147 0.698643 6 7 0 1.550643 -1.061472 0.252431 7 7 0 -1.835306 2.723422 -0.423132 8 7 0 -3.641093 3.568948 0.632042 9 7 0 8.615201 1.016040 -1.665434 10 6 0 -1.510279 -0.227875 -0.142810 11 6 0 -0.881167 -1.590439 0.278638 12 6 0 -1.349930 0.812072 0.993758 13 6 0 -2.997595 -0.431986 -0.467431 14 6 0 -0.814174 -2.562929 -0.903287 15 6 0 0.483996 -1.421573 0.894141 16 6 0 -3.942758 -0.784155 0.493867 17 6 0 -3.470357 -0.264284 -1.768845 18 6 0 2.651109 -0.991327 1.079926 19 6 0 -5.287149 -0.962661 0.219556 20 6 0 -4.810687 -0.433999 -2.097295 21 6 0 -3.184555 2.525720 1.303047 22 6 0 2.406354 -1.310041 2.386946 23 6 0 -5.698081 -0.780109 -1.091658 24 6 0 3.944752 -0.575513 0.504435 25 6 0 -2.785550 3.642718 -0.415876 26 6 0 5.143235 -0.716542 1.213983 27 6 0 3.977271 -0.024065 -0.781758 28 6 0 6.345934 -0.307032 0.661188 29 6 0 5.175255 0.386854 -1.344811 30 6 0 6.365635 0.248600 -0.623061 31 6 0 7.609862 0.672976 -1.200402 32 1 0 -1.538170 -2.008883 1.046693 33 1 0 -0.293301 1.071677 1.084135 34 1 0 -1.708883 0.423949 1.946036 35 1 0 -0.148189 -2.172066 -1.673114 36 1 0 -1.807150 -2.710110 -1.334753 37 1 0 -0.434981 -3.531417 -0.568731 38 1 0 -0.996048 1.174832 -1.371530 39 1 0 -2.754135 -0.000359 -2.537215 40 1 0 -5.985246 -1.232236 1.001570 41 1 0 -5.166326 -0.301466 -3.111703 42 1 0 -3.592549 2.113111 2.214396 43 1 0 3.089859 -1.315483 3.222838 44 1 0 -2.856049 4.391352 -1.191445 45 1 0 5.145771 -1.161726 2.202972 46 1 0 3.049071 0.078161 -1.331578 47 1 0 7.270708 -0.420672 1.215325 48 1 0 5.193834 0.815765 -2.340310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442545 0.000000 3 F 8.742506 4.676589 0.000000 4 O 4.605628 4.266514 6.290413 0.000000 5 N 5.066107 3.480189 6.087665 2.960155 0.000000 6 N 2.560480 5.323552 8.701118 3.096112 4.795664 7 N 5.960098 4.620133 6.403913 2.831142 1.352985 8 N 7.148112 4.672440 5.975288 4.776762 2.188824 9 N 9.352004 12.795361 15.734843 9.471102 11.019153 10 C 3.850974 2.894519 5.668665 1.404825 2.467390 11 C 2.836695 3.124038 6.368034 2.390863 3.829410 12 C 3.657728 2.930793 6.372645 2.405414 1.448595 13 C 5.008645 2.370848 4.132818 2.418722 2.855217 14 C 3.924684 4.151211 6.406025 2.812119 5.018028 15 C 1.746907 4.154131 7.832255 3.017842 4.304755 16 C 5.227046 1.353844 3.587265 3.733065 3.357155 17 C 6.243281 3.614463 3.609800 2.744713 3.627635 18 C 2.535912 6.239149 9.955444 4.363788 5.636114 19 C 6.532830 2.334024 2.342933 4.863087 4.387379 20 C 7.389346 4.108552 2.353286 4.132154 4.599845 21 C 5.930213 3.536691 5.813600 4.191258 1.341758 22 C 1.716892 5.996597 10.135644 5.113763 5.850001 23 C 7.487793 3.589079 1.339357 4.988999 4.894732 24 C 3.983820 7.610666 11.107179 5.144337 6.580202 25 C 7.092855 5.155348 6.302039 4.038601 2.088036 26 C 4.711250 8.713745 12.414758 6.525731 7.759193 27 C 4.967388 8.004192 11.026745 4.823877 6.579821 28 C 6.084898 9.978939 13.511344 7.437216 8.760297 29 C 6.286411 9.363300 12.242400 5.992584 7.731065 30 C 6.763060 10.272270 13.434859 7.210083 8.749267 31 C 8.194839 11.664056 14.694794 8.436878 9.985316 32 H 2.779297 2.382552 6.067150 3.302696 4.078064 33 H 3.339770 3.899620 7.421163 2.561751 2.075121 34 H 3.325794 2.308594 6.396114 3.350249 2.059508 35 H 4.385400 4.993794 6.960782 2.518772 5.193365 36 H 4.793112 3.972434 5.478837 3.098245 5.152576 37 H 3.834859 4.670267 7.097223 3.840661 5.928395 38 H 5.210809 4.581365 6.362346 0.972311 2.492474 39 H 6.448021 4.490700 4.494592 2.324033 3.867786 40 H 6.939635 2.571277 2.606878 5.834841 5.072028 41 H 8.342157 5.191410 2.595902 4.751918 5.411314 42 H 5.804330 3.104430 5.821574 4.844610 2.128883 43 H 2.454333 6.803619 11.093148 6.153126 6.663975 44 H 8.041775 6.158749 6.757031 4.640949 3.128744 45 H 4.446548 8.707410 12.660966 7.039569 8.054171 46 H 4.890841 7.367162 10.095597 3.866960 5.864796 47 H 6.788566 10.847586 14.509560 8.485260 9.696756 48 H 7.106884 9.825585 12.351827 6.130610 7.992921 6 7 8 9 10 6 N 0.000000 7 N 5.123129 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609352 10.661687 12.728412 0.000000 10 C 3.196927 2.982344 4.422287 10.314604 0.000000 11 C 2.488813 4.473506 5.861856 10.037637 1.558840 12 C 3.531721 2.428256 3.602864 10.315849 1.548867 13 C 4.647678 3.362956 4.198857 11.763886 1.535951 14 C 3.030250 5.405439 6.924494 10.114494 2.552522 15 C 1.295839 4.929032 6.479996 8.866221 2.545058 16 C 5.505692 4.193487 4.365729 12.868784 2.575220 17 C 5.470968 3.662065 4.526265 12.153626 2.547001 18 C 1.378657 6.015519 7.783862 6.865633 4.403986 19 C 6.838584 5.090725 4.838917 14.168407 3.864707 20 C 6.810392 4.650271 4.984056 13.510869 3.841248 21 C 6.032731 2.199831 1.321740 12.260720 3.532137 22 C 2.313047 6.492846 7.965917 7.770600 4.786519 23 C 7.377651 5.257631 5.110444 14.436946 4.329314 24 C 2.455896 6.719556 8.645108 5.390219 5.504285 25 C 6.432620 1.322165 1.354816 11.765966 4.084405 26 C 3.735007 7.950694 9.791245 4.831918 6.808005 27 C 2.834482 6.439205 8.540963 4.834573 5.528382 28 C 4.871456 8.791593 10.712833 3.509025 7.897644 29 C 4.217422 7.446946 9.579231 3.511681 6.820489 30 C 5.066254 8.568556 10.617655 2.595390 7.904916 31 C 6.467857 9.696374 11.761313 1.159592 9.225346 32 H 3.327041 4.964210 5.975484 10.936029 2.141888 33 H 2.939759 2.716228 4.201007 9.323338 2.162236 34 H 3.962231 3.304016 3.918040 10.953538 2.197180 35 H 2.797709 5.326784 7.104461 9.325293 2.824359 36 H 4.063488 5.509548 6.830681 11.073344 2.769540 37 H 3.273780 6.411328 7.882651 10.187636 3.500152 38 H 3.758183 2.000486 4.091742 9.617053 1.934366 39 H 5.238243 3.568274 4.854981 11.447920 2.707788 40 H 7.574957 5.907538 5.355648 15.011352 4.726909 41 H 7.550674 5.241570 5.596612 13.919699 4.710246 42 H 6.354503 3.227528 2.150735 12.856353 3.920776 43 H 3.355150 7.339149 8.710660 7.736963 5.802737 44 H 7.158002 2.101002 2.148895 11.966911 4.924224 45 H 4.091407 8.409890 10.102281 5.634197 7.118833 46 H 2.460312 5.628483 7.797415 5.654457 4.721705 47 H 5.835833 9.771866 11.632914 3.488634 8.887488 48 H 4.849656 7.531503 9.719610 3.493039 7.131853 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525450 2.529339 0.000000 14 C 1.532049 3.908510 3.081918 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860585 4.490286 17 C 3.557355 3.645096 1.394742 3.617771 4.905886 18 C 3.671235 4.389531 5.883454 4.290833 2.217207 19 C 4.450873 4.387569 2.448597 4.881510 5.828531 20 C 4.735350 4.804596 2.437983 4.682960 6.160978 21 C 4.826777 2.529446 3.452184 6.031664 5.404313 22 C 3.915530 4.533652 6.174230 4.771495 2.436466 23 C 5.073166 5.078427 2.793470 5.202546 6.524795 24 C 4.936654 5.495315 7.011512 5.345922 3.583926 25 C 5.612037 3.472841 4.080543 6.529468 6.168721 26 C 6.158894 6.674305 8.317525 6.586554 4.723121 27 C 5.213673 5.677205 6.993851 5.423886 4.118815 28 C 7.350134 7.783915 9.412276 7.668364 5.971498 29 C 6.574612 6.944621 8.260494 6.690996 5.503746 30 C 7.530688 7.903262 9.389222 7.715755 6.299608 31 C 8.911127 9.225593 10.690010 9.029049 7.717008 32 H 1.093918 2.827724 2.628516 2.152571 2.111246 33 H 2.842758 1.091800 3.461439 4.175107 2.618508 34 H 2.742825 1.089183 2.866745 4.223812 3.053056 35 H 2.164460 4.178693 3.549741 1.090386 2.748399 36 H 2.171207 4.246974 2.712795 1.092624 3.446396 37 H 2.164373 4.705784 4.022900 1.092559 2.726894 38 H 3.222263 2.418970 2.721295 3.771364 3.750349 39 H 3.737030 3.885822 2.128281 3.605542 4.927428 40 H 5.167452 5.066104 3.424094 5.669145 6.472903 41 H 5.614130 5.714863 3.422368 5.378898 7.016236 42 H 4.981469 2.865658 3.744821 6.269344 5.554754 43 H 4.951057 5.404352 7.173266 5.815712 3.496371 44 H 6.468626 4.455867 4.879428 7.253572 7.021087 45 H 6.341202 6.895811 8.601046 6.865360 4.848991 46 H 4.563309 5.029615 6.129369 4.699302 3.712497 47 H 8.288474 8.711151 10.405280 8.628042 6.867636 48 H 7.039485 7.344173 8.494943 7.041077 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790908 0.000000 19 C 1.383654 2.782481 7.984797 0.000000 20 C 2.755001 1.390384 8.129191 2.423695 0.000000 21 C 3.490690 4.159606 6.817212 4.214695 4.792345 22 C 6.646166 7.273234 1.367401 8.000514 8.541753 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890276 7.761991 1.475671 9.244406 9.134919 25 C 4.665186 4.190960 7.298565 5.279326 4.852625 26 C 9.114735 9.126651 2.510811 10.480570 10.494043 27 C 8.058028 7.516596 2.481969 9.365526 8.895330 28 C 10.301108 10.112688 3.780918 11.659910 11.493283 29 C 9.374975 8.680460 3.761655 10.664442 10.047839 30 C 10.420032 9.915776 4.270280 11.745830 11.293780 31 C 11.766767 11.134309 5.706052 13.077632 12.501993 32 H 2.754563 3.834608 4.311216 3.979142 4.803570 33 H 4.136552 4.474144 3.595213 5.461185 5.726721 34 H 2.925493 4.168549 4.665049 4.208017 5.167765 35 H 4.584851 3.832179 4.099932 5.608366 4.993965 36 H 3.407929 2.989442 5.353593 4.192833 3.844917 37 H 4.580509 4.618218 4.323665 5.546479 5.574702 38 H 4.000054 2.889829 4.899351 5.051136 4.203158 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640069 1.082384 3.408773 41 H 3.838000 2.163553 8.897076 3.398392 1.083083 42 H 3.387775 4.640382 7.064547 4.038741 5.153864 43 H 7.562228 8.310135 2.211255 8.906090 9.565535 44 H 5.550413 4.731354 8.028770 6.047035 5.284429 45 H 9.255537 9.529869 2.741096 10.621647 10.869818 46 H 7.277465 6.543042 2.667870 8.542943 7.913559 47 H 11.242528 11.149000 4.656681 12.608929 12.527319 48 H 9.698949 8.749930 4.629152 10.934657 10.085207 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 4.793843 8.835349 0.000000 24 C 7.815527 2.539695 9.776176 0.000000 25 C 2.088440 7.703343 5.338625 7.996087 0.000000 26 C 8.937129 3.036215 11.083959 1.399896 9.193759 27 C 7.882866 3.763270 9.709793 1.399801 7.701618 28 C 9.963268 4.416397 12.180090 2.421225 10.007227 29 C 9.026202 4.946946 10.938708 2.420743 8.650895 30 C 10.005064 5.212045 12.116562 2.794831 9.762538 31 C 11.234739 6.624041 13.387480 4.230629 10.839716 32 H 4.831038 4.224207 4.836041 5.693069 5.969560 33 H 3.243688 3.828581 6.113496 4.583709 3.882214 34 H 2.647355 4.487348 5.156651 5.919521 4.135011 35 H 6.336107 4.873692 5.751255 4.903354 6.507537 36 H 6.022388 5.793518 4.350098 6.404959 6.493076 37 H 6.910327 4.663017 5.961826 5.391764 7.550944 38 H 3.710502 5.645979 5.099925 5.567267 3.194692 39 H 4.616704 7.252122 3.371122 7.379534 4.215813 40 H 4.696487 8.505543 2.160668 9.964100 6.001032 41 H 5.604500 9.412643 2.142998 9.806289 5.337806 42 H 1.080399 6.909021 4.871753 8.183128 3.147900 43 H 7.603204 1.079780 9.804560 2.944166 8.505553 44 H 3.132250 8.544217 5.901789 8.590497 1.080246 45 H 9.154314 2.749591 11.339725 2.161278 9.635710 46 H 7.196519 4.020897 8.792431 2.144873 6.898361 47 H 10.862848 5.081892 13.177286 3.404603 10.968148 48 H 9.294913 5.885240 11.078798 3.404178 8.681341 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807298 6.140263 8.074900 7.518572 8.387756 33 H 5.724553 4.787484 6.794054 6.022779 6.923396 34 H 6.984850 6.322494 8.189337 7.630361 8.475190 35 H 6.201052 4.735805 7.148494 5.915650 7.027954 36 H 7.666695 6.401576 8.731057 7.638408 8.720945 37 H 6.497545 5.640467 7.608559 6.886937 7.780737 38 H 6.924808 5.149670 7.760965 6.221464 7.457379 39 H 8.772277 6.956581 9.650652 8.027888 9.321811 40 H 11.142447 10.192727 12.370524 11.518842 12.544981 41 H 11.187980 9.439861 12.114738 10.513991 11.810252 42 H 9.236973 8.417045 10.346159 9.618852 10.521074 43 H 2.934379 4.300238 4.263924 5.301909 5.288478 44 H 9.791077 8.146043 10.496835 8.975598 10.125458 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236386 3.322792 0.000000 34 H 9.838754 2.599352 1.779409 0.000000 35 H 8.276780 3.058762 4.259736 4.719461 0.000000 36 H 10.007169 2.497069 4.737581 4.538234 1.776550 37 H 9.099200 2.478857 4.892904 4.857139 1.774753 38 H 8.622229 4.034568 2.556323 3.475372 3.465768 39 H 10.471527 4.284523 4.507676 4.623001 3.500562 40 H 13.903433 4.514609 6.141096 4.682120 6.489102 41 H 12.955061 5.776768 6.575481 6.169349 5.545303 42 H 11.799527 4.751298 3.639658 2.544304 6.733431 43 H 6.629437 5.160917 4.660296 5.261537 5.932035 44 H 11.106831 6.907175 4.771392 5.186527 7.116387 45 H 4.584848 6.835915 5.985265 7.040359 6.638588 46 H 4.601286 5.572675 4.241956 5.787957 3.924620 47 H 2.673355 8.952497 7.710937 9.048778 8.151718 48 H 2.675251 8.048000 6.473096 8.134727 6.157069 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968881 4.807085 0.000000 39 H 3.112145 4.660663 2.414697 0.000000 40 H 5.009890 6.209469 6.026414 4.947787 0.000000 41 H 4.499243 6.267768 4.753827 2.497873 4.296042 42 H 6.248806 7.041074 4.525600 5.267590 4.288041 43 H 6.833544 5.631239 6.633591 8.310236 9.343366 44 H 7.179937 8.307804 3.719951 4.594411 6.798965 45 H 7.953371 6.666526 7.480543 9.285832 11.195887 46 H 5.599763 5.074407 4.191333 5.927640 9.422292 47 H 9.703192 8.499250 8.807765 10.712409 13.282494 48 H 7.902956 7.329396 6.275517 7.992186 11.846277 41 42 43 44 45 41 H 0.000000 42 H 6.055930 0.000000 43 H 10.455584 7.578047 0.000000 44 H 5.572012 4.163240 9.349207 0.000000 45 H 11.632935 9.331824 2.300117 10.314449 0.000000 46 H 8.414613 7.799107 4.763046 7.313938 4.292612 47 H 13.168797 11.199489 4.723378 11.467315 2.457635 48 H 10.448740 9.981432 6.318033 8.882867 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7522101755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7100359905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 709. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3608 233. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000168 -0.000001759 -0.000001184 2 9 0.000000127 -0.000001271 -0.000000399 3 9 0.000000015 0.000000834 -0.000000275 4 8 0.000000294 0.000001068 0.000000537 5 7 0.000000367 -0.000000402 0.000001542 6 7 -0.000000008 0.000000055 -0.000000695 7 7 -0.000000011 0.000000267 0.000001844 8 7 -0.000000034 -0.000000683 0.000002480 9 7 -0.000000105 0.000000997 0.000000383 10 6 -0.000000163 0.000000015 -0.000000143 11 6 0.000000065 -0.000000157 -0.000001149 12 6 -0.000000110 -0.000000825 0.000000663 13 6 -0.000000078 0.000000484 -0.000000026 14 6 -0.000000044 0.000000553 -0.000001603 15 6 -0.000000035 -0.000000774 -0.000000716 16 6 -0.000000135 -0.000000097 -0.000000287 17 6 -0.000000022 0.000000939 0.000000010 18 6 0.000000081 -0.000000690 -0.000000652 19 6 0.000000088 -0.000000178 -0.000000340 20 6 -0.000000155 0.000001319 -0.000000004 21 6 -0.000000162 -0.000000740 0.000001808 22 6 0.000000113 -0.000001677 -0.000000978 23 6 -0.000000094 0.000000706 -0.000000311 24 6 0.000000078 -0.000000314 -0.000000433 25 6 -0.000000012 0.000000286 0.000002746 26 6 0.000000002 -0.000000764 -0.000000663 27 6 -0.000000031 0.000000535 -0.000000065 28 6 -0.000000044 -0.000000456 -0.000000424 29 6 -0.000000066 0.000000901 0.000000121 30 6 -0.000000037 0.000000375 -0.000000034 31 6 0.000000036 0.000000950 0.000000213 32 1 0.000000044 -0.000000688 -0.000001140 33 1 0.000000035 -0.000000674 0.000000633 34 1 0.000000204 -0.000001348 0.000000485 35 1 -0.000000086 0.000001090 -0.000001368 36 1 -0.000000066 0.000000850 -0.000001672 37 1 0.000000002 0.000000358 -0.000002279 38 1 -0.000000130 0.000000865 0.000000911 39 1 -0.000000203 0.000001611 0.000000154 40 1 0.000000032 -0.000000678 -0.000000532 41 1 -0.000000107 0.000001993 0.000000069 42 1 0.000000129 -0.000001500 0.000001654 43 1 0.000000154 -0.000002210 -0.000000954 44 1 -0.000000081 0.000000741 0.000003101 45 1 0.000000086 -0.000001512 -0.000000887 46 1 -0.000000075 0.000000887 -0.000000027 47 1 0.000000068 -0.000000838 -0.000000508 48 1 -0.000000096 0.000001555 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000864 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 0.000000112 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= -1.64D-11 DEPred=-1.21D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00316 0.00506 0.00572 0.00727 0.01001 Eigenvalues --- 0.01090 0.01282 0.01449 0.01539 0.01833 Eigenvalues --- 0.01947 0.02043 0.02101 0.02122 0.02151 Eigenvalues --- 0.02161 0.02175 0.02192 0.02207 0.02216 Eigenvalues --- 0.02221 0.02246 0.02268 0.02275 0.02287 Eigenvalues --- 0.02291 0.02312 0.02484 0.02509 0.02594 Eigenvalues --- 0.02830 0.02922 0.03595 0.03809 0.04890 Eigenvalues --- 0.05164 0.05340 0.05514 0.05630 0.05682 Eigenvalues --- 0.05808 0.06055 0.06263 0.07051 0.07999 Eigenvalues --- 0.08277 0.08785 0.09379 0.12044 0.14470 Eigenvalues --- 0.15056 0.15200 0.15564 0.15981 0.15997 Eigenvalues --- 0.16001 0.16002 0.16012 0.16017 0.16021 Eigenvalues --- 0.16048 0.16094 0.16160 0.16371 0.17395 Eigenvalues --- 0.18066 0.19646 0.21722 0.22028 0.22582 Eigenvalues --- 0.22833 0.23368 0.23572 0.24043 0.24331 Eigenvalues --- 0.24684 0.24858 0.24984 0.25173 0.25337 Eigenvalues --- 0.25858 0.25883 0.27002 0.27493 0.28969 Eigenvalues --- 0.29620 0.30012 0.31662 0.32003 0.32845 Eigenvalues --- 0.33106 0.33767 0.34141 0.34519 0.34588 Eigenvalues --- 0.34703 0.34800 0.34896 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35631 0.35661 0.35737 Eigenvalues --- 0.35856 0.36002 0.36123 0.36321 0.37143 Eigenvalues --- 0.40087 0.41357 0.42239 0.42957 0.43167 Eigenvalues --- 0.43953 0.45035 0.45957 0.46530 0.46833 Eigenvalues --- 0.47165 0.47338 0.47842 0.47862 0.48202 Eigenvalues --- 0.48928 0.50094 0.50590 0.52238 0.52869 Eigenvalues --- 0.53653 0.54869 0.56577 0.61347 0.63516 Eigenvalues --- 0.65149 1.00298 1.27873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.13819578D-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= 3.16376075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 -0.00000 0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 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0.00000 0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.775878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751552 -1.717610 2.594864 2 9 0 -3.548894 -0.959999 1.777155 3 9 0 -6.994209 -0.946795 -1.385140 4 8 0 -0.814726 0.224334 -1.276502 5 7 0 -2.100897 2.015157 0.698656 6 7 0 1.550641 -1.061456 0.252434 7 7 0 -1.835329 2.723434 -0.423122 8 7 0 -3.641124 3.568931 0.632060 9 7 0 8.615207 1.016014 -1.665442 10 6 0 -1.510277 -0.227858 -0.142806 11 6 0 -0.881168 -1.590424 0.278640 12 6 0 -1.349924 0.812087 0.993764 13 6 0 -2.997591 -0.431970 -0.467432 14 6 0 -0.814177 -2.562914 -0.903285 15 6 0 0.483996 -1.421564 0.894143 16 6 0 -3.942761 -0.784119 0.493867 17 6 0 -3.470343 -0.264307 -1.768854 18 6 0 2.651111 -0.991327 1.079926 19 6 0 -5.287148 -0.962638 0.219550 20 6 0 -4.810669 -0.434038 -2.097312 21 6 0 -3.184566 2.525713 1.303064 22 6 0 2.406360 -1.310059 2.386942 23 6 0 -5.698071 -0.780124 -1.091673 24 6 0 3.944754 -0.575512 0.504435 25 6 0 -2.785586 3.642716 -0.415860 26 6 0 5.143237 -0.716551 1.213979 27 6 0 3.977273 -0.024058 -0.781755 28 6 0 6.345938 -0.307046 0.661183 29 6 0 5.175257 0.386857 -1.344809 30 6 0 6.365638 0.248591 -0.623064 31 6 0 7.609867 0.672960 -1.200407 32 1 0 -1.538172 -2.008866 1.046696 33 1 0 -0.293296 1.071697 1.084126 34 1 0 -1.708862 0.423961 1.946046 35 1 0 -0.148197 -2.172050 -1.673115 36 1 0 -1.807155 -2.710099 -1.334747 37 1 0 -0.434980 -3.531401 -0.568730 38 1 0 -0.996056 1.174848 -1.371528 39 1 0 -2.754116 -0.000403 -2.537227 40 1 0 -5.985251 -1.232197 1.001564 41 1 0 -5.166300 -0.301537 -3.111727 42 1 0 -3.592549 2.113097 2.214416 43 1 0 3.089869 -1.315518 3.222831 44 1 0 -2.856100 4.391348 -1.191430 45 1 0 5.145774 -1.161741 2.202966 46 1 0 3.049071 0.078175 -1.331573 47 1 0 7.270713 -0.420694 1.215316 48 1 0 5.193836 0.815771 -2.340307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442573 0.000000 3 F 8.742505 4.676589 0.000000 4 O 4.605632 4.266513 6.290417 0.000000 5 N 5.066124 3.480145 6.087682 2.960157 0.000000 6 N 2.560480 5.323563 8.701106 3.096104 4.795663 7 N 5.960123 4.620087 6.403914 2.831146 1.352985 8 N 7.148127 4.672361 5.975287 4.776763 2.188824 9 N 9.352005 12.795369 15.734836 9.471097 11.019171 10 C 3.850983 2.894519 5.668666 1.404825 2.467389 11 C 2.836695 3.124059 6.368021 2.390863 3.829408 12 C 3.657744 2.930778 6.372660 2.405410 1.448594 13 C 5.008652 2.370848 4.132818 2.418725 2.855215 14 C 3.924677 4.151237 6.405998 2.812124 5.018027 15 C 1.746906 4.154149 7.832246 3.017840 4.304758 16 C 5.227061 1.353844 3.587264 3.733066 3.357134 17 C 6.243278 3.614462 3.609800 2.744719 3.627664 18 C 2.535912 6.239164 9.955437 4.363783 5.636123 19 C 6.532840 2.334024 2.342933 4.863089 4.387369 20 C 7.389342 4.108552 2.353285 4.132160 4.599876 21 C 5.930224 3.536620 5.813616 4.191259 1.341759 22 C 1.716892 5.996618 10.135643 5.113764 5.850020 23 C 7.487795 3.589080 1.339356 4.989003 4.894746 24 C 3.983820 7.610677 11.107171 5.144331 6.580211 25 C 7.092877 5.155283 6.302033 4.038605 2.088036 26 C 4.711249 8.713758 12.414750 6.525725 7.759205 27 C 4.967389 8.004198 11.026737 4.823870 6.579829 28 C 6.084897 9.978949 13.511337 7.437210 8.760311 29 C 6.286412 9.363306 12.242392 5.992577 7.731076 30 C 6.763060 10.272278 13.434851 7.210076 8.749281 31 C 8.194839 11.664063 14.694787 8.436873 9.985332 32 H 2.779296 2.382581 6.067137 3.302696 4.078057 33 H 3.339801 3.899615 7.421174 2.561734 2.075120 34 H 3.325798 2.308589 6.396144 3.350245 2.059509 35 H 4.385397 4.993813 6.960751 2.518773 5.193365 36 H 4.793104 3.972460 5.478806 3.098258 5.152578 37 H 3.834843 4.670305 7.097196 3.840663 5.928394 38 H 5.210826 4.581348 6.362341 0.972311 2.492479 39 H 6.448013 4.490701 4.494591 2.324042 3.867831 40 H 6.939650 2.571278 2.606877 5.834843 5.072008 41 H 8.342147 5.191410 2.595903 4.751925 5.411357 42 H 5.804332 3.104356 5.821601 4.844608 2.128883 43 H 2.454333 6.803642 11.093150 6.153129 6.664000 44 H 8.041800 6.158683 6.757014 4.640954 3.128745 45 H 4.446545 8.707426 12.660959 7.039564 8.054183 46 H 4.890843 7.367166 10.095588 3.866952 5.864801 47 H 6.788564 10.847598 14.509553 8.485254 9.696771 48 H 7.106885 9.825588 12.351818 6.130603 7.992931 6 7 8 9 10 6 N 0.000000 7 N 5.123139 0.000000 8 N 6.966996 2.255919 0.000000 9 N 7.609351 10.661723 12.728455 0.000000 10 C 3.196923 2.982342 4.422278 10.314605 0.000000 11 C 2.488812 4.473507 5.861844 10.037635 1.558840 12 C 3.531715 2.428257 3.602863 10.315852 1.548867 13 C 4.647674 3.362944 4.198837 11.763884 1.535951 14 C 3.030252 5.405440 6.924482 10.114490 2.552522 15 C 1.295839 4.929043 6.479996 8.866220 2.545058 16 C 5.505694 4.193455 4.365676 12.868786 2.575220 17 C 5.470953 3.662085 4.526287 12.153618 2.547002 18 C 1.378657 6.015541 7.783878 6.865633 4.403987 19 C 6.838582 5.090699 4.838872 14.168407 3.864707 20 C 6.810376 4.650290 4.984082 13.510860 3.841249 21 C 6.032727 2.199831 1.321740 12.260745 3.532130 22 C 2.313047 6.492877 7.965942 7.770600 4.786526 23 C 7.377642 5.257628 5.110437 14.436941 4.329314 24 C 2.455896 6.719580 8.645129 5.390218 5.504285 25 C 6.432629 1.322165 1.354816 11.766015 4.084399 26 C 3.735007 7.950722 9.791271 4.831918 6.808005 27 C 2.834481 6.439228 8.540984 4.834573 5.528380 28 C 4.871456 8.791623 10.712864 3.509025 7.897644 29 C 4.217421 7.446973 9.579258 3.511681 6.820488 30 C 5.066253 8.568587 10.617688 2.595390 7.904916 31 C 6.467856 9.696408 11.761351 1.159592 9.225346 32 H 3.327041 4.964205 5.975462 10.936028 2.141887 33 H 2.939755 2.716228 4.201011 9.323339 2.162233 34 H 3.962215 3.304017 3.918039 10.953528 2.197182 35 H 2.797715 5.326787 7.104452 9.325292 2.824356 36 H 4.063491 5.509550 6.830666 11.073342 2.769545 37 H 3.273780 6.411329 7.882638 10.187623 3.500153 38 H 3.758188 2.000492 4.091745 9.617068 1.934364 39 H 5.238223 3.568319 4.855029 11.447909 2.707789 40 H 7.574960 5.907504 5.355585 15.011354 4.726910 41 H 7.550652 5.241604 5.596662 13.919685 4.710247 42 H 6.354491 3.227528 2.150735 12.856368 3.920768 43 H 3.355149 7.339188 8.710695 7.736964 5.802746 44 H 7.158015 2.101002 2.148895 11.966974 4.924218 45 H 4.091407 8.409918 10.102306 5.634197 7.118834 46 H 2.460311 5.628502 7.797432 5.654457 4.721702 47 H 5.835832 9.771899 11.632948 3.488634 8.887489 48 H 4.849655 7.531529 9.719639 3.493039 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525448 2.529343 0.000000 14 C 1.532049 3.908510 3.081913 0.000000 15 C 1.506993 2.891779 3.867122 2.493728 0.000000 16 C 3.173295 3.085542 1.393360 3.860594 4.490293 17 C 3.557337 3.645114 1.394742 3.617737 4.905873 18 C 3.671235 4.389533 5.883454 4.290831 2.217207 19 C 4.450873 4.387572 2.448597 4.881507 5.828533 20 C 4.735331 4.804616 2.437984 4.682922 6.160965 21 C 4.826766 2.529445 3.452174 6.031654 5.404310 22 C 3.915530 4.533665 6.174235 4.771489 2.436466 23 C 5.073155 5.078441 2.793471 5.202524 6.524788 24 C 4.936654 5.495315 7.011511 5.345921 3.583926 25 C 5.612031 3.472841 4.080524 6.529463 6.168728 26 C 6.158893 6.674307 8.317525 6.586551 4.723121 27 C 5.213673 5.677203 6.993848 5.423887 4.118815 28 C 7.350133 7.783917 9.412274 7.668360 5.971497 29 C 6.574611 6.944619 8.260491 6.690995 5.503747 30 C 7.530687 7.903263 9.389220 7.715753 6.299608 31 C 8.911125 9.225595 10.690009 9.029046 7.717008 32 H 1.093918 2.827722 2.628514 2.152572 2.111246 33 H 2.842761 1.091800 3.461440 4.175108 2.618517 34 H 2.742821 1.089183 2.866761 4.223810 3.053046 35 H 2.164460 4.178692 3.549732 1.090386 2.748402 36 H 2.171208 4.246977 2.712793 1.092624 3.446396 37 H 2.164374 4.705784 4.022898 1.092559 2.726890 38 H 3.222264 2.418971 2.721286 3.771366 3.750357 39 H 3.737006 3.885845 2.128282 3.605495 4.927410 40 H 5.167457 5.066104 3.424095 5.669150 6.472910 41 H 5.614106 5.714887 3.422369 5.378849 7.016217 42 H 4.981454 2.865656 3.744817 6.269330 5.554743 43 H 4.951057 5.404369 7.173274 5.815704 3.496371 44 H 6.468622 4.455867 4.879405 7.253568 7.021097 45 H 6.341201 6.895815 8.601046 6.865355 4.848990 46 H 4.563308 5.029610 6.129364 4.699305 3.712498 47 H 8.288473 8.711154 10.405279 8.628037 6.867635 48 H 7.039484 7.344170 8.494940 7.041077 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369238 0.000000 18 C 6.623107 6.790898 0.000000 19 C 1.383653 2.782481 7.984800 0.000000 20 C 2.755001 1.390384 8.129180 2.423695 0.000000 21 C 3.490651 4.159635 6.817220 4.214671 4.792378 22 C 6.646178 7.273230 1.367401 8.000523 8.541748 23 C 2.365390 2.384830 8.629559 1.386173 1.385123 24 C 7.890280 7.761981 1.475671 9.244407 9.134908 25 C 4.665139 4.190980 7.298589 5.279285 4.852645 26 C 9.114740 9.126641 2.510810 10.480572 10.494032 27 C 8.058029 7.516586 2.481969 9.365524 8.895319 28 C 10.301112 10.112679 3.780917 11.659911 11.493272 29 C 9.374976 8.680451 3.761655 10.664440 10.047828 30 C 10.420035 9.915767 4.270280 11.745830 11.293770 31 C 11.766769 11.134301 5.706052 13.077632 12.501984 32 H 2.754573 3.834591 4.311215 3.979144 4.803551 33 H 4.136551 4.474152 3.595221 5.461189 5.726731 34 H 2.925506 4.168574 4.665037 4.208037 5.167795 35 H 4.584853 3.832140 4.099935 5.608358 4.993924 36 H 3.407938 2.989405 5.353593 4.192829 3.844875 37 H 4.580524 4.618184 4.323656 5.546482 5.574664 38 H 4.000040 2.889832 4.899364 5.051123 4.203159 39 H 3.348824 1.083062 6.578921 3.865485 2.147319 40 H 2.151812 3.864814 8.640075 1.082384 3.408772 41 H 3.838000 2.163553 8.897060 3.398392 1.083083 42 H 3.387742 4.640412 7.064545 4.038726 5.153902 43 H 7.562243 8.310135 2.211255 8.906101 9.565533 44 H 5.550362 4.731368 8.028799 6.046985 5.284441 45 H 9.255544 9.529859 2.741096 10.621650 10.869807 46 H 7.277465 6.543032 2.667871 8.542940 7.913547 47 H 11.242533 11.148991 4.656681 12.608930 12.527309 48 H 9.698948 8.749921 4.629152 10.934653 10.085197 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 4.793853 8.835349 0.000000 24 C 7.815537 2.539695 9.776170 0.000000 25 C 2.088440 7.703375 5.338614 7.996116 0.000000 26 C 8.937143 3.036213 11.083954 1.399895 9.193792 27 C 7.882876 3.763271 9.709787 1.399801 7.701647 28 C 9.963284 4.416396 12.180084 2.421224 10.007265 29 C 9.026217 4.946947 10.938701 2.420743 8.650930 30 C 10.005082 5.212046 12.116556 2.794831 9.762577 31 C 11.234761 6.624042 13.387475 4.230629 10.839760 32 H 4.831019 4.224207 4.836030 5.693069 5.969547 33 H 3.243692 3.828607 6.113505 4.583711 3.882217 34 H 2.647355 4.487345 5.156679 5.919507 4.135011 35 H 6.336099 4.873690 5.751229 4.903357 6.507535 36 H 6.022378 5.793513 4.350071 6.404960 6.493069 37 H 6.910316 4.663001 5.961805 5.391757 7.550939 38 H 3.710505 5.645999 5.099919 5.567280 3.194697 39 H 4.616750 7.252114 3.371122 7.379520 4.215863 40 H 4.696448 8.505555 2.160668 9.964105 6.000977 41 H 5.604551 9.412633 2.142998 9.806273 5.337848 42 H 1.080399 6.909028 4.871773 8.183128 3.147900 43 H 7.603229 1.079780 9.804564 2.944166 8.505594 44 H 3.132249 8.544254 5.901768 8.590534 1.080246 45 H 9.154327 2.749588 11.339720 2.161278 9.635742 46 H 7.196526 4.020899 8.792424 2.144873 6.898384 47 H 10.862866 5.081890 13.177281 3.404603 10.968189 48 H 9.294928 5.885241 11.078791 3.404178 8.681376 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385556 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518571 8.387755 33 H 5.724560 4.787478 6.794059 6.022774 6.923395 34 H 6.984838 6.322480 8.189325 7.630348 8.475178 35 H 6.201054 4.735810 7.148495 5.915653 7.027956 36 H 7.666693 6.401579 8.731055 7.638410 8.720945 37 H 6.497534 5.640462 7.608548 6.886930 7.780727 38 H 6.924822 5.149680 7.760979 6.221475 7.457392 39 H 8.772264 6.956568 9.650639 8.027876 9.321799 40 H 11.142453 10.192728 12.370529 11.518843 12.544984 41 H 11.187964 9.439845 12.114722 10.513976 11.810236 42 H 9.236977 8.417046 10.346165 9.618857 10.521082 43 H 2.934377 4.300240 4.263923 5.301911 5.288479 44 H 9.791120 8.146080 10.496884 8.975644 10.125509 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405436 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794298 0.000000 33 H 8.236386 3.322798 0.000000 34 H 9.838744 2.599348 1.779409 0.000000 35 H 8.276780 3.058763 4.259734 4.719457 0.000000 36 H 10.007169 2.497068 4.737584 4.538237 1.776550 37 H 9.099188 2.478860 4.892906 4.857135 1.774753 38 H 8.622244 4.034567 2.556316 3.475373 3.465768 39 H 10.471516 4.284501 4.507687 4.623027 3.500508 40 H 13.903436 4.514617 6.141100 4.682137 6.489101 41 H 12.955046 5.776743 6.575495 6.169383 5.545248 42 H 11.799539 4.751275 3.639662 2.544303 6.733420 43 H 6.629439 5.160917 4.660328 5.261539 5.932032 44 H 11.106888 6.907161 4.771394 5.186528 7.116386 45 H 4.584848 6.835914 5.985276 7.040348 6.638589 46 H 4.601286 5.572674 4.241946 5.787943 3.924626 47 H 2.673354 8.952495 7.710944 9.048766 8.151718 48 H 2.675252 8.047999 6.473087 8.134715 6.157072 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968885 4.807086 0.000000 39 H 3.112098 4.660614 2.414714 0.000000 40 H 5.009894 6.209483 6.026400 4.947787 0.000000 41 H 4.499188 6.267714 4.753834 2.497872 4.296041 42 H 6.248793 7.041059 4.525602 5.267633 4.288010 43 H 6.833536 5.631220 6.633614 8.310232 9.343382 44 H 7.179929 8.307800 3.719956 4.594458 6.798902 45 H 7.953367 6.666514 7.480557 9.285818 11.195895 46 H 5.599769 5.074405 4.191341 5.927626 9.422291 47 H 9.703189 8.499237 8.807780 10.712395 13.282500 48 H 7.902960 7.329390 6.275527 7.992175 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055984 0.000000 43 H 10.455578 7.578061 0.000000 44 H 5.572049 4.163240 9.349255 0.000000 45 H 11.632918 9.331826 2.300112 10.314491 0.000000 46 H 8.414597 7.799106 4.763049 7.313969 4.292613 47 H 13.168781 11.199497 4.723376 11.467367 2.457635 48 H 10.448726 9.981438 6.318035 8.882913 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832956 0.0629146 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7523372497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7101630072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2396 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1330 231. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000024 -0.000001812 -0.000000966 2 9 0.000000141 -0.000001208 -0.000000536 3 9 -0.000000234 0.000001015 -0.000000292 4 8 -0.000000520 0.000000860 -0.000000136 5 7 -0.000000416 -0.000000285 0.000001328 6 7 0.000000058 -0.000000387 -0.000000633 7 7 0.000000239 0.000000218 0.000002172 8 7 0.000000042 0.000000110 0.000003007 9 7 -0.000000031 0.000001238 0.000000444 10 6 0.000000182 0.000000163 0.000000258 11 6 -0.000000056 -0.000000387 -0.000000780 12 6 -0.000000018 -0.000000675 0.000000612 13 6 0.000000040 0.000000082 -0.000000084 14 6 -0.000000029 0.000000540 -0.000001585 15 6 0.000000202 -0.000000487 -0.000001196 16 6 0.000000325 -0.000000594 -0.000000336 17 6 -0.000000156 0.000001249 -0.000000060 18 6 0.000000071 -0.000000794 -0.000000824 19 6 -0.000000198 -0.000000257 -0.000000500 20 6 0.000000024 0.000001560 -0.000000072 21 6 0.000000217 -0.000001290 0.000001908 22 6 0.000000092 -0.000001364 -0.000000864 23 6 0.000000136 0.000000589 -0.000000035 24 6 -0.000000099 -0.000000425 -0.000000557 25 6 -0.000000021 -0.000000188 0.000002292 26 6 -0.000000068 -0.000000820 -0.000000511 27 6 -0.000000108 0.000000368 -0.000000074 28 6 0.000000166 -0.000000556 -0.000000099 29 6 -0.000000338 0.000000957 -0.000000044 30 6 -0.000000109 0.000000405 0.000000063 31 6 0.000000264 0.000000807 -0.000000059 32 1 -0.000000087 -0.000000662 -0.000001250 33 1 -0.000000028 -0.000000766 0.000000799 34 1 0.000000091 -0.000001273 0.000000462 35 1 -0.000000042 0.000001101 -0.000001360 36 1 -0.000000023 0.000000873 -0.000001636 37 1 -0.000000019 0.000000368 -0.000002244 38 1 0.000000037 0.000000882 0.000000798 39 1 0.000000031 0.000001873 0.000000256 40 1 0.000000087 -0.000000763 -0.000000465 41 1 -0.000000142 0.000002165 0.000000106 42 1 0.000000023 -0.000001471 0.000001570 43 1 0.000000098 -0.000002077 -0.000000895 44 1 -0.000000047 0.000000816 0.000003106 45 1 0.000000130 -0.000001387 -0.000001007 46 1 0.000000033 0.000000886 0.000000049 47 1 0.000000103 -0.000000769 -0.000000501 48 1 -0.000000069 0.000001569 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000896 RMS 0.000000187 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 255 266 DE= 3.68D-11 DEPred=-4.78D-11 R=-7.71D-01 Trust test=-7.71D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00319 0.00505 0.00653 0.00787 0.01045 Eigenvalues --- 0.01252 0.01336 0.01450 0.01543 0.01839 Eigenvalues --- 0.01995 0.02050 0.02102 0.02124 0.02152 Eigenvalues --- 0.02161 0.02178 0.02192 0.02207 0.02216 Eigenvalues --- 0.02231 0.02246 0.02271 0.02274 0.02286 Eigenvalues --- 0.02310 0.02453 0.02485 0.02517 0.02663 Eigenvalues --- 0.02856 0.03257 0.03619 0.03860 0.04916 Eigenvalues --- 0.05162 0.05347 0.05518 0.05631 0.05682 Eigenvalues --- 0.05809 0.06171 0.06267 0.07056 0.08013 Eigenvalues --- 0.08324 0.08788 0.09379 0.12100 0.14473 Eigenvalues --- 0.15079 0.15215 0.15586 0.15989 0.15999 Eigenvalues --- 0.16001 0.16004 0.16013 0.16017 0.16033 Eigenvalues --- 0.16065 0.16158 0.16184 0.16438 0.17409 Eigenvalues --- 0.18055 0.19696 0.21963 0.22141 0.22795 Eigenvalues --- 0.22837 0.23365 0.23848 0.24079 0.24493 Eigenvalues --- 0.24717 0.24944 0.24992 0.25176 0.25576 Eigenvalues --- 0.25858 0.26080 0.27004 0.27842 0.29008 Eigenvalues --- 0.29620 0.30048 0.31660 0.32034 0.32860 Eigenvalues --- 0.33154 0.33792 0.34176 0.34519 0.34598 Eigenvalues --- 0.34703 0.34800 0.34900 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35635 0.35661 0.35740 Eigenvalues --- 0.35857 0.36005 0.36126 0.36321 0.37143 Eigenvalues --- 0.40241 0.41467 0.42263 0.43018 0.43183 Eigenvalues --- 0.43963 0.45039 0.46017 0.46530 0.46901 Eigenvalues --- 0.47223 0.47489 0.47839 0.47878 0.48207 Eigenvalues --- 0.48928 0.50092 0.50651 0.52333 0.52889 Eigenvalues --- 0.53660 0.54881 0.56577 0.61346 0.63519 Eigenvalues --- 0.65163 1.00786 1.27872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.53730191D-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= 3.18926375D-03 Quartic linear search produced a step of -0.66477. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 0.00000 3.24446 R3 2.55839 -0.00000 -0.00000 0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 -0.00000 0.00000 0.00000 2.65473 R6 1.83740 -0.00000 0.00000 -0.00000 0.00000 1.83740 R7 2.55677 -0.00000 -0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 -0.00000 0.00000 2.73745 R9 2.53556 -0.00000 -0.00000 0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 0.00000 -0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 -0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 0.00000 -0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 -0.00000 0.00000 -0.00000 2.89515 R20 2.84780 0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 0.00000 -0.00000 0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 -0.00000 -0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 -0.00000 -0.00000 -0.00000 -0.00000 2.06053 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62745 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 -0.00000 2.58401 R33 2.78861 -0.00000 0.00000 -0.00000 -0.00000 2.78861 R34 2.61949 -0.00000 -0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R37 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 R39 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 0.00000 2.64542 R41 2.64524 -0.00000 -0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 0.00000 -0.00000 0.00000 -0.00000 2.04137 R43 2.61832 0.00000 0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 0.00000 0.00000 0.00000 0.00000 2.64454 R48 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 0.00000 0.00000 0.00000 0.00000 2.64362 R50 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 A3 2.09661 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 0.00000 0.00000 -0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A7 1.79092 -0.00000 -0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 -0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 -0.00000 0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 0.00000 0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 0.00000 1.93313 A22 1.89768 -0.00000 -0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 -0.00000 1.87887 A24 1.89714 -0.00000 0.00000 -0.00000 0.00000 1.89714 A25 1.94787 0.00000 -0.00000 0.00000 -0.00000 1.94786 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 -0.00000 0.00000 2.03109 A30 1.92179 -0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 -0.00000 0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 -0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 -0.00000 0.00000 1.89329 A36 1.98574 0.00000 -0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 -0.00000 -0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 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0.00000 0.00000 1.92155 A58 2.11200 -0.00000 0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 -0.00000 0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 0.00000 0.00000 2.06890 A61 2.08519 -0.00000 -0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 -0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 -0.00000 0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 0.00000 0.00000 0.00000 0.00000 2.10731 A70 2.10081 0.00000 -0.00000 0.00000 -0.00000 2.10081 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A74 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10164 A75 2.08944 -0.00000 -0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A77 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A78 2.09046 -0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.10033 0.00000 -0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 0.00000 -0.00000 2.09522 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D1 0.00689 0.00000 0.00000 -0.00000 0.00000 0.00689 D2 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D3 -0.00588 -0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82996 0.00000 0.00001 0.00000 0.00001 -2.82995 D6 -0.74462 -0.00000 0.00002 0.00000 0.00002 -0.74460 D7 1.37090 -0.00000 0.00001 0.00000 0.00001 1.37091 D8 3.03570 0.00000 0.00001 -0.00000 0.00001 3.03571 D9 0.01154 -0.00000 -0.00000 -0.00000 -0.00000 0.01153 D10 -1.03267 0.00000 -0.00000 0.00000 -0.00000 -1.03267 D11 1.05083 -0.00000 0.00000 0.00000 0.00000 1.05083 D12 3.11659 -0.00000 0.00000 0.00000 0.00000 3.11659 D13 1.96418 0.00000 0.00001 0.00000 0.00001 1.96418 D14 -2.23551 0.00000 0.00001 -0.00000 0.00001 -2.23550 D15 -0.16975 0.00000 0.00001 -0.00000 0.00001 -0.16974 D16 -0.01784 -0.00000 0.00000 0.00000 0.00000 -0.01783 D17 3.12835 0.00000 0.00000 0.00000 0.00000 3.12836 D18 -3.02674 -0.00000 -0.00001 0.00000 -0.00001 -3.02675 D19 0.11945 -0.00000 -0.00001 0.00000 -0.00001 0.11944 D20 -0.00580 -0.00000 -0.00000 0.00000 -0.00000 -0.00581 D21 3.14058 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D22 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00110 D23 -3.12670 0.00000 0.00000 -0.00000 0.00000 -3.12670 D24 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D25 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D26 0.01542 0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 0.00000 0.00000 -0.00000 0.00000 -3.13101 D28 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D29 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D30 -0.90487 0.00000 0.00000 -0.00000 0.00000 -0.90486 D31 1.26214 0.00000 0.00000 0.00000 0.00000 1.26215 D32 -2.97465 -0.00000 0.00000 -0.00000 0.00000 -2.97464 D33 -2.97529 -0.00000 0.00000 0.00000 0.00000 -2.97529 D34 -0.80828 0.00000 -0.00000 0.00000 0.00000 -0.80828 D35 1.23812 -0.00000 0.00000 0.00000 0.00000 1.23812 D36 1.19094 -0.00000 0.00000 0.00000 0.00000 1.19094 D37 -2.92524 0.00000 0.00000 0.00000 0.00000 -2.92523 D38 -0.87884 -0.00000 0.00000 0.00000 0.00000 -0.87884 D39 1.23648 -0.00000 -0.00001 -0.00000 -0.00001 1.23647 D40 -0.84735 -0.00000 -0.00001 0.00000 -0.00001 -0.84736 D41 -2.95359 -0.00000 -0.00001 0.00000 -0.00001 -2.95360 D42 -2.99250 -0.00000 -0.00001 0.00000 -0.00001 -2.99251 D43 1.20686 -0.00000 -0.00001 0.00000 -0.00001 1.20685 D44 -0.89938 0.00000 -0.00001 0.00000 -0.00001 -0.89939 D45 -0.88365 -0.00000 -0.00001 -0.00000 -0.00001 -0.88366 D46 -2.96747 0.00000 -0.00001 0.00000 -0.00001 -2.96748 D47 1.20947 0.00000 -0.00001 0.00000 -0.00001 1.20946 D48 -3.05922 -0.00000 -0.00001 -0.00000 -0.00002 -3.05924 D49 0.07893 -0.00000 -0.00002 -0.00000 -0.00003 0.07891 D50 1.16217 -0.00000 -0.00001 -0.00000 -0.00002 1.16215 D51 -1.98286 -0.00000 -0.00002 -0.00000 -0.00003 -1.98289 D52 -0.95617 -0.00000 -0.00001 -0.00000 -0.00002 -0.95619 D53 2.18198 -0.00000 -0.00002 -0.00000 -0.00003 2.18196 D54 1.11775 -0.00000 0.00000 0.00000 0.00001 1.11775 D55 -0.98362 -0.00000 0.00000 0.00000 0.00001 -0.98362 D56 -3.07345 -0.00000 0.00000 0.00000 0.00001 -3.07345 D57 -1.06822 0.00000 0.00001 0.00000 0.00001 -1.06822 D58 3.11359 0.00000 0.00001 0.00000 0.00001 3.11360 D59 1.02376 0.00000 0.00001 0.00000 0.00001 1.02377 D60 -3.12313 -0.00000 0.00000 0.00000 0.00001 -3.12313 D61 1.05868 -0.00000 0.00000 0.00000 0.00001 1.05869 D62 -1.03114 -0.00000 0.00000 0.00000 0.00001 -1.03114 D63 1.92872 -0.00000 -0.00001 0.00000 -0.00001 1.92871 D64 -1.21800 -0.00000 -0.00001 0.00000 -0.00001 -1.21800 D65 -2.17720 -0.00000 -0.00001 0.00000 -0.00001 -2.17721 D66 0.95927 0.00000 -0.00001 0.00000 -0.00001 0.95927 D67 -0.10617 -0.00000 -0.00001 0.00000 -0.00001 -0.10618 D68 3.03030 0.00000 -0.00001 0.00000 -0.00001 3.03030 D69 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D70 3.13351 -0.00000 -0.00001 0.00000 -0.00001 3.13350 D71 -3.13979 -0.00000 0.00001 -0.00000 0.00001 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13565 0.00000 0.00001 -0.00000 0.00001 -3.13564 D74 0.01398 0.00000 0.00001 -0.00000 0.00001 0.01398 D75 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 -0.00000 -0.00000 -0.00000 -3.13084 D77 3.13824 -0.00000 -0.00001 0.00000 -0.00001 3.13824 D78 -0.00157 -0.00000 -0.00000 0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 -0.00000 -0.00000 -0.00000 0.00309 D80 -3.13671 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D81 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13062 0.00000 -0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93290 -0.00000 0.00000 0.00000 0.00000 -2.93289 D90 0.21053 -0.00000 0.00000 0.00000 0.00001 0.21053 D91 0.22428 -0.00000 0.00001 0.00000 0.00001 0.22428 D92 -2.91549 -0.00000 0.00001 -0.00000 0.00001 -2.91548 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D97 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D101 -3.12977 0.00000 0.00000 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 0.00000 0.00000 -3.11733 D105 3.13160 -0.00000 -0.00000 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.520992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717600 2.594864 2 9 0 -3.548882 -0.960047 1.777150 3 9 0 -6.994219 -0.946780 -1.385122 4 8 0 -0.814732 0.224324 -1.276509 5 7 0 -2.100895 2.015152 0.698646 6 7 0 1.550642 -1.061462 0.252432 7 7 0 -1.835317 2.723426 -0.423131 8 7 0 -3.641107 3.568941 0.632046 9 7 0 8.615208 1.016021 -1.665436 10 6 0 -1.510279 -0.227867 -0.142810 11 6 0 -0.881167 -1.590432 0.278638 12 6 0 -1.349929 0.812079 0.993759 13 6 0 -2.997594 -0.431980 -0.467432 14 6 0 -0.814174 -2.562922 -0.903288 15 6 0 0.483996 -1.421568 0.894140 16 6 0 -3.942757 -0.784146 0.493867 17 6 0 -3.470355 -0.264288 -1.768847 18 6 0 2.651110 -0.991324 1.079926 19 6 0 -5.287147 -0.962660 0.219556 20 6 0 -4.810684 -0.434010 -2.097298 21 6 0 -3.184561 2.525719 1.303052 22 6 0 2.406356 -1.310046 2.386945 23 6 0 -5.698078 -0.780117 -1.091661 24 6 0 3.944754 -0.575510 0.504436 25 6 0 -2.785567 3.642716 -0.415874 26 6 0 5.143236 -0.716546 1.213983 27 6 0 3.977274 -0.024060 -0.781756 28 6 0 6.345937 -0.307041 0.661187 29 6 0 5.175259 0.386856 -1.344809 30 6 0 6.365639 0.248594 -0.623061 31 6 0 7.609868 0.672964 -1.200403 32 1 0 -1.538170 -2.008875 1.046692 33 1 0 -0.293300 1.071687 1.084129 34 1 0 -1.708874 0.423955 1.946039 35 1 0 -0.148190 -2.172059 -1.673116 36 1 0 -1.807150 -2.710104 -1.334753 37 1 0 -0.434981 -3.531410 -0.568732 38 1 0 -0.996053 1.174841 -1.371529 39 1 0 -2.754133 -0.000366 -2.537219 40 1 0 -5.985244 -1.232233 1.001570 41 1 0 -5.166322 -0.301486 -3.111707 42 1 0 -3.592549 2.113108 2.214403 43 1 0 3.089862 -1.315495 3.222835 44 1 0 -2.856073 4.391348 -1.191444 45 1 0 5.145772 -1.161733 2.202971 46 1 0 3.049073 0.078171 -1.331575 47 1 0 7.270711 -0.420686 1.215322 48 1 0 5.193839 0.815768 -2.340307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442549 0.000000 3 F 8.742503 4.676589 0.000000 4 O 4.605631 4.266513 6.290416 0.000000 5 N 5.066115 3.480179 6.087671 2.960155 0.000000 6 N 2.560480 5.323551 8.701114 3.096111 4.795664 7 N 5.960108 4.620121 6.403913 2.831141 1.352985 8 N 7.148119 4.672419 5.975287 4.776761 2.188824 9 N 9.352005 12.795364 15.734846 9.471105 11.019166 10 C 3.850978 2.894518 5.668666 1.404825 2.467389 11 C 2.836695 3.124040 6.368029 2.390864 3.829409 12 C 3.657735 2.930790 6.372650 2.405412 1.448595 13 C 5.008647 2.370848 4.132818 2.418724 2.855216 14 C 3.924681 4.151215 6.406015 2.812122 5.018028 15 C 1.746906 4.154132 7.832251 3.017842 4.304756 16 C 5.227048 1.353844 3.587265 3.733066 3.357150 17 C 6.243281 3.614462 3.609800 2.744717 3.627642 18 C 2.535912 6.239150 9.955441 4.363788 5.636118 19 C 6.532830 2.334024 2.342933 4.863088 4.387378 20 C 7.389345 4.108552 2.353286 4.132157 4.599853 21 C 5.930218 3.536674 5.813606 4.191257 1.341758 22 C 1.716892 5.996599 10.135642 5.113765 5.850009 23 C 7.487792 3.589080 1.339357 4.989002 4.894737 24 C 3.983820 7.610667 11.107177 5.144337 6.580207 25 C 7.092864 5.155330 6.302036 4.038599 2.088036 26 C 4.711249 8.713746 12.414756 6.525731 7.759200 27 C 4.967388 8.004192 11.026745 4.823878 6.579826 28 C 6.084897 9.978939 13.511343 7.437217 8.760306 29 C 6.286412 9.363301 12.242401 5.992585 7.731072 30 C 6.763060 10.272271 13.434860 7.210084 8.749277 31 C 8.194840 11.664057 14.694796 8.436881 9.985328 32 H 2.779296 2.382555 6.067144 3.302696 4.078062 33 H 3.339784 3.899620 7.421167 2.561742 2.075120 34 H 3.325795 2.308596 6.396125 3.350247 2.059509 35 H 4.385398 4.993797 6.960773 2.518775 5.193365 36 H 4.793109 3.972438 5.478826 3.098250 5.152576 37 H 3.834853 4.670273 7.097212 3.840663 5.928395 38 H 5.210816 4.581360 6.362347 0.972311 2.492474 39 H 6.448021 4.490700 4.494592 2.324037 3.867797 40 H 6.939635 2.571278 2.606877 5.834843 5.072025 41 H 8.342154 5.191410 2.595902 4.751922 5.411325 42 H 5.804331 3.104413 5.821585 4.844609 2.128883 43 H 2.454333 6.803622 11.093147 6.153129 6.663986 44 H 8.041785 6.158730 6.757023 4.640948 3.128744 45 H 4.446546 8.707411 12.660963 7.039570 8.054178 46 H 4.890842 7.367162 10.095598 3.866961 5.864799 47 H 6.788565 10.847587 14.509559 8.485261 9.696766 48 H 7.106885 9.825585 12.351830 6.130612 7.992928 6 7 8 9 10 6 N 0.000000 7 N 5.123133 0.000000 8 N 6.966994 2.255920 0.000000 9 N 7.609352 10.661709 12.728437 0.000000 10 C 3.196926 2.982342 4.422283 10.314608 0.000000 11 C 2.488813 4.473506 5.861851 10.037637 1.558840 12 C 3.531719 2.428256 3.602863 10.315855 1.548867 13 C 4.647677 3.362950 4.198849 11.763890 1.535951 14 C 3.030252 5.405438 6.924489 10.114492 2.552522 15 C 1.295839 4.929036 6.479996 8.866221 2.545058 16 C 5.505691 4.193477 4.365714 12.868787 2.575219 17 C 5.470966 3.662067 4.526267 12.153630 2.547002 18 C 1.378657 6.015528 7.783869 6.865633 4.403988 19 C 6.838582 5.090717 4.838905 14.168410 3.864707 20 C 6.810389 4.650274 4.984060 13.510872 3.841248 21 C 6.032729 2.199831 1.321740 12.260736 3.532134 22 C 2.313047 6.492859 7.965927 7.770600 4.786522 23 C 7.377648 5.257630 5.110441 14.436949 4.329314 24 C 2.455896 6.719567 8.645117 5.390219 5.504286 25 C 6.432623 1.322165 1.354816 11.765994 4.084401 26 C 3.735007 7.950708 9.791258 4.831918 6.808007 27 C 2.834482 6.439216 8.540973 4.834573 5.528383 28 C 4.871456 8.791610 10.712849 3.509025 7.897646 29 C 4.217422 7.446961 9.579245 3.511681 6.820491 30 C 5.066254 8.568573 10.617673 2.595390 7.904919 31 C 6.467857 9.696394 11.761335 1.159592 9.225350 32 H 3.327041 4.964207 5.975476 10.936029 2.141888 33 H 2.939757 2.716227 4.201008 9.323343 2.162234 34 H 3.962224 3.304016 3.918040 10.953537 2.197181 35 H 2.797712 5.326784 7.104458 9.325292 2.824359 36 H 4.063490 5.509546 6.830674 11.073343 2.769542 37 H 3.273782 6.411327 7.882646 10.187630 3.500153 38 H 3.758185 2.000485 4.091741 9.617065 1.934365 39 H 5.238241 3.568281 4.854989 11.447924 2.707789 40 H 7.574956 5.907530 5.355633 15.011355 4.726909 41 H 7.550669 5.241577 5.596622 13.919702 4.710246 42 H 6.354498 3.227528 2.150735 12.856364 3.920774 43 H 3.355149 7.339166 8.710675 7.736964 5.802741 44 H 7.158006 2.101002 2.148895 11.966946 4.924220 45 H 4.091407 8.409904 10.102293 5.634197 7.118835 46 H 2.460312 5.628491 7.797423 5.654458 4.721706 47 H 5.835832 9.771884 11.632932 3.488634 8.887491 48 H 4.849656 7.531517 9.719625 3.493039 7.131855 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891779 3.867122 2.493729 0.000000 16 C 3.173288 3.085545 1.393359 3.860585 4.490286 17 C 3.557351 3.645101 1.394742 3.617762 4.905883 18 C 3.671235 4.389533 5.883454 4.290833 2.217207 19 C 4.450871 4.387571 2.448597 4.881506 5.828529 20 C 4.735344 4.804602 2.437983 4.682949 6.160975 21 C 4.826773 2.529446 3.452180 6.031661 5.404312 22 C 3.915530 4.533658 6.174231 4.771493 2.436466 23 C 5.073161 5.078432 2.793471 5.202538 6.524792 24 C 4.936654 5.495317 7.011513 5.345922 3.583926 25 C 5.612033 3.472841 4.080534 6.529464 6.168724 26 C 6.158894 6.674307 8.317526 6.586552 4.723121 27 C 5.213674 5.677206 6.993853 5.423888 4.118816 28 C 7.350133 7.783918 9.412277 7.668362 5.971498 29 C 6.574612 6.944623 8.260496 6.690996 5.503747 30 C 7.530688 7.903266 9.389224 7.715754 6.299608 31 C 8.911127 9.225597 10.690013 9.029048 7.717008 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842759 1.091800 3.461439 4.175107 2.618512 34 H 2.742824 1.089183 2.866751 4.223812 3.053052 35 H 2.164460 4.178693 3.549739 1.090386 2.748400 36 H 2.171207 4.246975 2.712794 1.092624 3.446396 37 H 2.164373 4.705784 4.022899 1.092559 2.726893 38 H 3.222263 2.418969 2.721292 3.771366 3.750352 39 H 3.737025 3.885828 2.128282 3.605532 4.927425 40 H 5.167450 5.066105 3.424094 5.669143 6.472902 41 H 5.614123 5.714870 3.422368 5.378885 7.016231 42 H 4.981465 2.865658 3.744821 6.269340 5.554750 43 H 4.951057 5.404359 7.173269 5.815709 3.496371 44 H 6.468623 4.455866 4.879417 7.253568 7.021091 45 H 6.341201 6.895814 8.601046 6.865357 4.848990 46 H 4.563310 5.029614 6.129370 4.699306 3.712498 47 H 8.288473 8.711155 10.405281 8.628039 6.867636 48 H 7.039485 7.344175 8.494946 7.041078 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623101 6.790907 0.000000 19 C 1.383654 2.782481 7.984796 0.000000 20 C 2.755001 1.390384 8.129189 2.423695 0.000000 21 C 3.490680 4.159613 6.817215 4.214691 4.792354 22 C 6.646168 7.273234 1.367401 8.000514 8.541752 23 C 2.365390 2.384830 8.629562 1.386173 1.385123 24 C 7.890277 7.761991 1.475671 9.244405 9.134918 25 C 4.665171 4.190961 7.298575 5.279314 4.852626 26 C 9.114736 9.126651 2.510810 10.480570 10.494042 27 C 8.058029 7.516597 2.481969 9.365526 8.895331 28 C 10.301109 10.112689 3.780917 11.659911 11.493283 29 C 9.374977 8.680462 3.761655 10.664444 10.047841 30 C 10.420034 9.915778 4.270280 11.745831 11.293782 31 C 11.766769 11.134312 5.706053 13.077635 12.501996 32 H 2.754562 3.834603 4.311215 3.979139 4.803563 33 H 4.136552 4.474145 3.595217 5.461187 5.726723 34 H 2.925499 4.168557 4.665043 4.208026 5.167775 35 H 4.584851 3.832170 4.099934 5.608362 4.993955 36 H 3.407929 2.989432 5.353593 4.192829 3.844905 37 H 4.580510 4.618209 4.323663 5.546475 5.574691 38 H 4.000050 2.889831 4.899357 5.051134 4.203160 39 H 3.348824 1.083062 6.578935 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897073 3.398392 1.083083 42 H 3.387768 4.640391 7.064546 4.038741 5.153875 43 H 7.562231 8.310137 2.211255 8.906091 9.565535 44 H 5.550396 4.731351 8.028782 6.047019 5.284426 45 H 9.255537 9.529868 2.741096 10.621646 10.869816 46 H 7.277466 6.543044 2.667870 8.542944 7.913560 47 H 11.242530 11.149001 4.656681 12.608929 12.527319 48 H 9.698951 8.749933 4.629152 10.934659 10.085210 21 22 23 24 25 21 C 0.000000 22 C 6.866313 0.000000 23 C 4.793847 8.835348 0.000000 24 C 7.815532 2.539695 9.776175 0.000000 25 C 2.088440 7.703356 5.338619 7.996101 0.000000 26 C 8.937136 3.036214 11.083958 1.399895 9.193776 27 C 7.882872 3.763271 9.709794 1.399801 7.701632 28 C 9.963278 4.416397 12.180090 2.421224 10.007248 29 C 9.026211 4.946947 10.938709 2.420743 8.650913 30 C 10.005075 5.212045 12.116563 2.794831 9.762559 31 C 11.234753 6.624042 13.387483 4.230629 10.839741 32 H 4.831031 4.224207 4.836035 5.693069 5.969554 33 H 3.243690 3.828593 6.113499 4.583711 3.882215 34 H 2.647356 4.487346 5.156662 5.919515 4.135012 35 H 6.336106 4.873691 5.751247 4.903355 6.507536 36 H 6.022385 5.793516 4.350088 6.404960 6.493070 37 H 6.910323 4.663011 5.961817 5.391762 7.550940 38 H 3.710502 5.645987 5.099925 5.567274 3.194690 39 H 4.616714 7.252123 3.371122 7.379535 4.215820 40 H 4.696480 8.505543 2.160668 9.964100 6.001017 41 H 5.604513 9.412641 2.142998 9.806288 5.337812 42 H 1.080399 6.909024 4.871762 8.183128 3.147900 43 H 7.603215 1.079780 9.804560 2.944166 8.505570 44 H 3.132249 8.544233 5.901779 8.590514 1.080246 45 H 9.154321 2.749590 11.339723 2.161278 9.635726 46 H 7.196523 4.020898 8.792432 2.144873 6.898371 47 H 10.862859 5.081891 13.177286 3.404603 10.968171 48 H 9.294922 5.885240 11.078800 3.404178 8.681359 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722479 2.454271 2.455612 1.435799 32 H 6.807297 6.140263 8.074899 7.518572 8.387755 33 H 5.724558 4.787482 6.794059 6.022779 6.923399 34 H 6.984845 6.322489 8.189333 7.630357 8.475187 35 H 6.201052 4.735808 7.148493 5.915652 7.027955 36 H 7.666694 6.401578 8.731055 7.638409 8.720945 37 H 6.497540 5.640467 7.608554 6.886936 7.780733 38 H 6.924816 5.149677 7.760974 6.221472 7.457388 39 H 8.772278 6.956583 9.650654 8.027891 9.321814 40 H 11.142447 10.192727 12.370524 11.518844 12.544982 41 H 11.187978 9.439861 12.114738 10.513992 11.810253 42 H 9.236976 8.417046 10.346163 9.618856 10.521080 43 H 2.934377 4.300239 4.263923 5.301910 5.288478 44 H 9.791098 8.146060 10.496861 8.975621 10.125485 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236390 3.322795 0.000000 34 H 9.838753 2.599351 1.779409 0.000000 35 H 8.276779 3.058763 4.259735 4.719460 0.000000 36 H 10.007169 2.497069 4.737581 4.538236 1.776550 37 H 9.099195 2.478857 4.892905 4.857138 1.774753 38 H 8.622241 4.034567 2.556317 3.475371 3.465770 39 H 10.471531 4.284517 4.507677 4.623009 3.500551 40 H 13.903435 4.514607 6.141099 4.682128 6.489099 41 H 12.955063 5.776760 6.575484 6.169361 5.545289 42 H 11.799536 4.751291 3.639659 2.544305 6.733429 43 H 6.629438 5.160917 4.660310 5.261537 5.932034 44 H 11.106862 6.907168 4.771392 5.186528 7.116386 45 H 4.584848 6.835913 5.985272 7.040355 6.638587 46 H 4.601286 5.572675 4.241952 5.787952 3.924624 47 H 2.673355 8.952495 7.710944 9.048774 8.151717 48 H 2.675252 8.048001 6.473094 8.134723 6.157071 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968883 4.807087 0.000000 39 H 3.112134 4.660652 2.414703 0.000000 40 H 5.009887 6.209467 6.026411 4.947787 0.000000 41 H 4.499227 6.267753 4.753831 2.497872 4.296042 42 H 6.248803 7.041070 4.525599 5.267601 4.288038 43 H 6.833541 5.631232 6.633601 8.310239 9.343367 44 H 7.179930 8.307800 3.719949 4.594415 6.798947 45 H 7.953368 6.666520 7.480551 9.285831 11.195885 46 H 5.599767 5.074409 4.191339 5.927642 9.422293 47 H 9.703190 8.499243 8.807775 10.712410 13.282494 48 H 7.902959 7.329395 6.275525 7.992190 11.846279 41 42 43 44 45 41 H 0.000000 42 H 6.055946 0.000000 43 H 10.455584 7.578052 0.000000 44 H 5.572014 4.163240 9.349228 0.000000 45 H 11.632932 9.331825 2.300115 10.314470 0.000000 46 H 8.414614 7.799107 4.763047 7.313951 4.292612 47 H 13.168796 11.199495 4.723377 11.467343 2.457635 48 H 10.448744 9.981437 6.318034 8.882890 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832958 0.0629146 0.0598411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7521653748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7099911732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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= 0.000000 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3062 376. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000109 -0.000001715 -0.000001098 2 9 0.000000042 -0.000001200 -0.000000411 3 9 -0.000000048 0.000000888 -0.000000283 4 8 -0.000000045 0.000000753 0.000000252 5 7 0.000000030 -0.000000463 0.000001640 6 7 0.000000028 -0.000000209 -0.000000729 7 7 -0.000000009 0.000000348 0.000002006 8 7 0.000000006 -0.000000521 0.000002549 9 7 -0.000000056 0.000001172 0.000000374 10 6 0.000000011 0.000000054 -0.000000045 11 6 -0.000000003 -0.000000250 -0.000000969 12 6 0.000000048 -0.000000727 0.000000697 13 6 0.000000005 0.000000353 -0.000000154 14 6 -0.000000029 0.000000588 -0.000001598 15 6 0.000000012 -0.000000583 -0.000000908 16 6 0.000000017 -0.000000345 -0.000000282 17 6 -0.000000065 0.000001094 0.000000010 18 6 0.000000050 -0.000000732 -0.000000696 19 6 0.000000010 -0.000000162 -0.000000346 20 6 -0.000000066 0.000001351 -0.000000027 21 6 -0.000000057 -0.000000956 0.000001808 22 6 0.000000094 -0.000001624 -0.000000894 23 6 -0.000000049 0.000000717 -0.000000219 24 6 0.000000014 -0.000000351 -0.000000487 25 6 0.000000001 0.000000338 0.000002596 26 6 0.000000076 -0.000000809 -0.000000610 27 6 -0.000000005 0.000000507 -0.000000141 28 6 0.000000042 -0.000000412 -0.000000422 29 6 -0.000000009 0.000000877 0.000000123 30 6 -0.000000011 0.000000437 -0.000000044 31 6 -0.000000149 0.000000721 0.000000263 32 1 0.000000050 -0.000000691 -0.000001215 33 1 0.000000070 -0.000000739 0.000000777 34 1 0.000000097 -0.000001297 0.000000433 35 1 -0.000000068 0.000001112 -0.000001387 36 1 -0.000000046 0.000000863 -0.000001655 37 1 -0.000000002 0.000000373 -0.000002267 38 1 -0.000000096 0.000000907 0.000000849 39 1 -0.000000068 0.000001673 0.000000182 40 1 0.000000042 -0.000000691 -0.000000506 41 1 -0.000000123 0.000002037 0.000000076 42 1 0.000000082 -0.000001513 0.000001598 43 1 0.000000129 -0.000002142 -0.000000934 44 1 -0.000000042 0.000000784 0.000003116 45 1 0.000000095 -0.000001450 -0.000000919 46 1 -0.000000054 0.000000875 -0.000000006 47 1 0.000000038 -0.000000789 -0.000000509 48 1 -0.000000099 0.000001551 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000000860 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 0.000000052 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= -3.59D-11 DEPred=-5.52D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00319 0.00505 0.00653 0.00787 0.01045 Eigenvalues --- 0.01252 0.01336 0.01450 0.01543 0.01839 Eigenvalues --- 0.01995 0.02050 0.02102 0.02124 0.02152 Eigenvalues --- 0.02161 0.02178 0.02192 0.02207 0.02216 Eigenvalues --- 0.02231 0.02246 0.02271 0.02274 0.02286 Eigenvalues --- 0.02310 0.02453 0.02485 0.02517 0.02663 Eigenvalues --- 0.02856 0.03257 0.03619 0.03860 0.04916 Eigenvalues --- 0.05162 0.05347 0.05518 0.05631 0.05682 Eigenvalues --- 0.05809 0.06171 0.06267 0.07056 0.08013 Eigenvalues --- 0.08324 0.08788 0.09379 0.12100 0.14473 Eigenvalues --- 0.15079 0.15215 0.15586 0.15989 0.15999 Eigenvalues --- 0.16001 0.16004 0.16013 0.16017 0.16033 Eigenvalues --- 0.16065 0.16158 0.16184 0.16438 0.17409 Eigenvalues --- 0.18055 0.19696 0.21963 0.22141 0.22795 Eigenvalues --- 0.22837 0.23365 0.23848 0.24079 0.24493 Eigenvalues --- 0.24717 0.24944 0.24992 0.25176 0.25576 Eigenvalues --- 0.25858 0.26080 0.27004 0.27842 0.29008 Eigenvalues --- 0.29620 0.30048 0.31660 0.32034 0.32860 Eigenvalues --- 0.33154 0.33792 0.34176 0.34519 0.34598 Eigenvalues --- 0.34703 0.34800 0.34900 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35635 0.35661 0.35740 Eigenvalues --- 0.35857 0.36005 0.36126 0.36321 0.37143 Eigenvalues --- 0.40241 0.41467 0.42263 0.43018 0.43183 Eigenvalues --- 0.43963 0.45039 0.46017 0.46530 0.46901 Eigenvalues --- 0.47223 0.47489 0.47839 0.47878 0.48207 Eigenvalues --- 0.48928 0.50092 0.50651 0.52333 0.52889 Eigenvalues --- 0.53660 0.54881 0.56577 0.61346 0.63519 Eigenvalues --- 0.65163 1.00786 1.27872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.22448451D-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= 3.18926376D-03 Quartic linear search produced a step of -0.17787. Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 -0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 -0.00000 0.00000 0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 -0.00000 -0.00000 2.53102 R5 2.65473 -0.00000 -0.00000 -0.00000 -0.00000 2.65473 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 -0.00000 -0.00000 2.73745 R9 2.53556 0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 0.00000 -0.00000 -0.00000 2.44878 R11 2.60528 -0.00000 -0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 -0.00000 0.00000 0.00000 2.56023 R15 2.19131 0.00000 -0.00000 0.00000 0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 0.00000 0.00000 2.92694 R18 2.90253 -0.00000 0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 -0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 0.00000 0.00000 2.61949 R35 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 -0.00000 0.00000 -0.00000 0.00000 2.04166 R39 2.04049 -0.00000 -0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 -0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 -0.00000 0.00000 0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 -0.00000 -0.00000 1.56029 A2 1.87675 0.00000 -0.00000 0.00000 0.00000 1.87675 A3 2.09661 0.00000 0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 -0.00000 0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 -0.00000 -0.00000 1.92486 A13 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 0.00000 -0.00000 -0.00000 1.95851 A17 1.85646 -0.00000 -0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 -0.00000 -0.00000 0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 0.00000 0.00000 1.90193 A20 1.87567 0.00000 -0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 -0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 -0.00000 -0.00000 -0.00000 1.89714 A25 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A26 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 -0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 -0.00000 -0.00000 -0.00000 -0.00000 1.92179 A31 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 0.00000 1.91944 A33 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 0.00000 -0.00000 0.00000 -0.00000 1.89329 A36 1.98574 -0.00000 0.00000 -0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 -0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 -0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 -0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06757 0.00000 -0.00000 0.00000 0.00000 2.06757 A52 2.12099 -0.00000 -0.00000 0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 0.00000 0.00000 2.21333 A57 1.92155 -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 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.870565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751550 -1.717605 2.594868 2 9 0 -3.548892 -0.960028 1.777151 3 9 0 -6.994214 -0.946763 -1.385137 4 8 0 -0.814726 0.224319 -1.276502 5 7 0 -2.100890 2.015149 0.698654 6 7 0 1.550641 -1.061471 0.252434 7 7 0 -1.835304 2.723430 -0.423118 8 7 0 -3.641109 3.568931 0.632046 9 7 0 8.615194 1.016044 -1.665443 10 6 0 -1.510276 -0.227870 -0.142805 11 6 0 -0.881169 -1.590436 0.278644 12 6 0 -1.349924 0.812075 0.993765 13 6 0 -2.997590 -0.431978 -0.467432 14 6 0 -0.814180 -2.562929 -0.903280 15 6 0 0.483995 -1.421575 0.894144 16 6 0 -3.942760 -0.784133 0.493865 17 6 0 -3.470344 -0.264294 -1.768850 18 6 0 2.651109 -0.991331 1.079926 19 6 0 -5.287149 -0.962641 0.219549 20 6 0 -4.810672 -0.434011 -2.097307 21 6 0 -3.184565 2.525706 1.303050 22 6 0 2.406357 -1.310051 2.386946 23 6 0 -5.698074 -0.780106 -1.091671 24 6 0 3.944752 -0.575515 0.504433 25 6 0 -2.785558 3.642715 -0.415864 26 6 0 5.143235 -0.716540 1.213980 27 6 0 3.977268 -0.024069 -0.781760 28 6 0 6.345933 -0.307030 0.661183 29 6 0 5.175250 0.386853 -1.344815 30 6 0 6.365631 0.248601 -0.623067 31 6 0 7.609857 0.672979 -1.200409 32 1 0 -1.538173 -2.008875 1.046700 33 1 0 -0.293295 1.071682 1.084134 34 1 0 -1.708869 0.423950 1.946045 35 1 0 -0.148201 -2.172066 -1.673112 36 1 0 -1.807158 -2.710114 -1.334740 37 1 0 -0.434983 -3.531415 -0.568724 38 1 0 -0.996045 1.174836 -1.371525 39 1 0 -2.754117 -0.000380 -2.537221 40 1 0 -5.985252 -1.232205 1.001561 41 1 0 -5.166305 -0.301492 -3.111719 42 1 0 -3.592561 2.113089 2.214394 43 1 0 3.089865 -1.315498 3.222835 44 1 0 -2.856058 4.391352 -1.191431 45 1 0 5.145774 -1.161723 2.202970 46 1 0 3.049066 0.078155 -1.331579 47 1 0 7.270708 -0.420666 1.215319 48 1 0 5.193827 0.815762 -2.340314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442565 0.000000 3 F 8.742511 4.676589 0.000000 4 O 4.605627 4.266514 6.290414 0.000000 5 N 5.066112 3.480164 6.087670 2.960157 0.000000 6 N 2.560480 5.323559 8.701111 3.096104 4.795662 7 N 5.960104 4.620111 6.403917 2.831148 1.352985 8 N 7.148118 4.672391 5.975268 4.776759 2.188824 9 N 9.352005 12.795363 15.734828 9.471087 11.019148 10 C 3.850977 2.894519 5.668665 1.404825 2.467389 11 C 2.836695 3.124049 6.368030 2.390864 3.829409 12 C 3.657733 2.930785 6.372652 2.405412 1.448594 13 C 5.008650 2.370848 4.132818 2.418723 2.855215 14 C 3.924682 4.151223 6.406012 2.812125 5.018028 15 C 1.746906 4.154143 7.832253 3.017838 4.304755 16 C 5.227058 1.353844 3.587265 3.733065 3.357142 17 C 6.243280 3.614462 3.609800 2.744715 3.627649 18 C 2.535912 6.239160 9.955440 4.363780 5.636114 19 C 6.532840 2.334024 2.342933 4.863087 4.387371 20 C 7.389346 4.108552 2.353285 4.132156 4.599859 21 C 5.930218 3.536643 5.813589 4.191254 1.341759 22 C 1.716892 5.996612 10.135646 5.113758 5.850005 23 C 7.487798 3.589080 1.339356 4.989000 4.894736 24 C 3.983821 7.610673 11.107172 5.144326 6.580200 25 C 7.092861 5.155312 6.302030 4.038602 2.088036 26 C 4.711250 8.713754 12.414752 6.525719 7.759190 27 C 4.967388 8.004194 11.026733 4.823864 6.579820 28 C 6.084898 9.978945 13.511336 7.437203 8.760293 29 C 6.286411 9.363301 12.242386 5.992570 7.731062 30 C 6.763060 10.272273 13.434847 7.210069 8.749264 31 C 8.194840 11.664058 14.694780 8.436864 9.985312 32 H 2.779298 2.382568 6.067149 3.302696 4.078058 33 H 3.339782 3.899619 7.421167 2.561741 2.075120 34 H 3.325792 2.308594 6.396131 3.350247 2.059509 35 H 4.385401 4.993801 6.960761 2.518773 5.193364 36 H 4.793108 3.972443 5.478822 3.098260 5.152580 37 H 3.834851 4.670288 7.097216 3.840663 5.928394 38 H 5.210814 4.581357 6.362342 0.972311 2.492478 39 H 6.448015 4.490700 4.494592 2.324035 3.867809 40 H 6.939650 2.571278 2.606877 5.834842 5.072014 41 H 8.342153 5.191410 2.595902 4.751920 5.411334 42 H 5.804332 3.104373 5.821560 4.844603 2.128883 43 H 2.454333 6.803635 11.093152 6.153121 6.663981 44 H 8.041782 6.158714 6.757020 4.640952 3.128744 45 H 4.446548 8.707423 12.660964 7.039559 8.054168 46 H 4.890841 7.367162 10.095583 3.866948 5.864796 47 H 6.788566 10.847594 14.509553 8.485247 9.696751 48 H 7.106884 9.825583 12.351809 6.130596 7.992919 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966993 2.255920 0.000000 9 N 7.609352 10.661681 12.728419 0.000000 10 C 3.196923 2.982346 4.422277 10.314596 0.000000 11 C 2.488813 4.473509 5.861845 10.037635 1.558840 12 C 3.531717 2.428256 3.602863 10.315841 1.548867 13 C 4.647674 3.362955 4.198837 11.763876 1.535951 14 C 3.030252 5.405445 6.924482 10.114496 2.552523 15 C 1.295839 4.929035 6.479994 8.866221 2.545057 16 C 5.505693 4.193474 4.365690 12.868779 2.575220 17 C 5.470957 3.662082 4.526265 12.153608 2.547001 18 C 1.378657 6.015521 7.783868 6.865633 4.403984 19 C 6.838583 5.090715 4.838879 14.168400 3.864707 20 C 6.810381 4.650286 4.984053 13.510850 3.841248 21 C 6.032728 2.199831 1.321740 12.260724 3.532127 22 C 2.313047 6.492851 7.965927 7.770600 4.786520 23 C 7.377645 5.257634 5.110423 14.436932 4.329314 24 C 2.455896 6.719555 8.645114 5.390219 5.504280 25 C 6.432620 1.322165 1.354817 11.765968 4.084401 26 C 3.735007 7.950691 9.791251 4.831918 6.808001 27 C 2.834480 6.439205 8.540969 4.834573 5.528376 28 C 4.871456 8.791589 10.712839 3.509026 7.897638 29 C 4.217420 7.446945 9.579237 3.511681 6.820482 30 C 5.066253 8.568553 10.617662 2.595390 7.904909 31 C 6.467856 9.696370 11.761320 1.159592 9.225339 32 H 3.327042 4.964208 5.975466 10.936029 2.141887 33 H 2.939756 2.716223 4.201011 9.323329 2.162234 34 H 3.962222 3.304016 3.918041 10.953525 2.197181 35 H 2.797715 5.326789 7.104450 9.325299 2.824356 36 H 4.063491 5.509560 6.830668 11.073349 2.769546 37 H 3.273778 6.411333 7.882639 10.187634 3.500153 38 H 3.758180 2.000494 4.091741 9.617044 1.934366 39 H 5.238227 3.568304 4.854996 11.447898 2.707788 40 H 7.574960 5.907523 5.355600 15.011348 4.726909 41 H 7.550659 5.241593 5.596621 13.919675 4.710246 42 H 6.354498 3.227528 2.150735 12.856358 3.920764 43 H 3.355149 7.339155 8.710674 7.736965 5.802738 44 H 7.158003 2.101002 2.148895 11.966914 4.924221 45 H 4.091409 8.409887 10.102287 5.634197 7.118830 46 H 2.460309 5.628486 7.797421 5.654457 4.721698 47 H 5.835833 9.771861 11.632921 3.488634 8.887483 48 H 4.849655 7.531502 9.719617 3.493039 7.131845 11 12 13 14 15 11 C 0.000000 12 C 2.550135 0.000000 13 C 2.525450 2.529341 0.000000 14 C 1.532049 3.908510 3.081915 0.000000 15 C 1.506993 2.891778 3.867122 2.493729 0.000000 16 C 3.173293 3.085543 1.393359 3.860589 4.490292 17 C 3.557347 3.645105 1.394742 3.617754 4.905878 18 C 3.671235 4.389529 5.883451 4.290834 2.217207 19 C 4.450875 4.387570 2.448597 4.881508 5.828534 20 C 4.735341 4.804605 2.437983 4.682941 6.160971 21 C 4.826766 2.529446 3.452167 6.031652 5.404310 22 C 3.915530 4.533655 6.174231 4.771493 2.436466 23 C 5.073162 5.078433 2.793471 5.202535 6.524793 24 C 4.936654 5.495311 7.011507 5.345924 3.583926 25 C 5.612033 3.472841 4.080532 6.529466 6.168722 26 C 6.158895 6.674299 8.317521 6.586557 4.723122 27 C 5.213671 5.677200 6.993843 5.423887 4.118814 28 C 7.350134 7.783908 9.412269 7.668366 5.971498 29 C 6.574610 6.944614 8.260485 6.690996 5.503746 30 C 7.530687 7.903255 9.389213 7.715757 6.299608 31 C 8.911125 9.225585 10.690001 9.029052 7.717008 32 H 1.093918 2.827720 2.628517 2.152571 2.111246 33 H 2.842760 1.091800 3.461439 4.175109 2.618512 34 H 2.742821 1.089183 2.866755 4.223810 3.053050 35 H 2.164460 4.178692 3.549732 1.090386 2.748402 36 H 2.171207 4.246977 2.712796 1.092624 3.446396 37 H 2.164373 4.705783 4.022901 1.092559 2.726890 38 H 3.222264 2.418972 2.721290 3.771368 3.750350 39 H 3.737018 3.885833 2.128281 3.605520 4.927416 40 H 5.167456 5.066103 3.424095 5.669147 6.472910 41 H 5.614119 5.714875 3.422368 5.378875 7.016226 42 H 4.981453 2.865657 3.744802 6.269325 5.554747 43 H 4.951057 5.404355 7.173269 5.815709 3.496371 44 H 6.468624 4.455866 4.879417 7.253573 7.021090 45 H 6.341203 6.895807 8.601044 6.865363 4.848992 46 H 4.563306 5.029610 6.129359 4.699301 3.712495 47 H 8.288475 8.711144 10.405274 8.628045 6.867637 48 H 7.039482 7.344166 8.494932 7.041077 6.135952 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623104 6.790899 0.000000 19 C 1.383654 2.782481 7.984799 0.000000 20 C 2.755001 1.390384 8.129182 2.423695 0.000000 21 C 3.490655 4.159609 6.817216 4.214665 4.792346 22 C 6.646174 7.273229 1.367401 8.000522 8.541749 23 C 2.365390 2.384830 8.629560 1.386173 1.385123 24 C 7.890277 7.761979 1.475671 9.244405 9.134907 25 C 4.665159 4.190969 7.298570 5.279301 4.852632 26 C 9.114737 9.126639 2.510811 10.480571 10.494032 27 C 8.058025 7.516580 2.481969 9.365520 8.895314 28 C 10.301108 10.112675 3.780918 11.659909 11.493269 29 C 9.374970 8.680443 3.761655 10.664435 10.047821 30 C 10.420029 9.915760 4.270280 11.745825 11.293764 31 C 11.766762 11.134292 5.706053 13.077626 12.501976 32 H 2.754570 3.834602 4.311216 3.979147 4.803564 33 H 4.136552 4.474147 3.595214 5.461186 5.726724 34 H 2.925502 4.168564 4.665040 4.208030 5.167782 35 H 4.584848 3.832153 4.099938 5.608357 4.993938 36 H 3.407931 2.989428 5.353595 4.192829 3.844899 37 H 4.580519 4.618204 4.323660 5.546485 5.574687 38 H 4.000046 2.889830 4.899350 5.051129 4.203157 39 H 3.348824 1.083062 6.578922 3.865485 2.147319 40 H 2.151812 3.864815 8.640075 1.082384 3.408773 41 H 3.838000 2.163553 8.897063 3.398392 1.083083 42 H 3.387736 4.640380 7.064549 4.038707 5.153861 43 H 7.562238 8.310132 2.211255 8.906099 9.565533 44 H 5.550386 4.731363 8.028775 6.047008 5.284435 45 H 9.255542 9.529860 2.741097 10.621651 10.869810 46 H 7.277460 6.543026 2.667870 8.542935 7.913542 47 H 11.242529 11.148987 4.656681 12.608928 12.527307 48 H 9.698941 8.749912 4.629152 10.934646 10.085187 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793830 8.835350 0.000000 24 C 7.815530 2.539696 9.776169 0.000000 25 C 2.088440 7.703351 5.338615 7.996091 0.000000 26 C 8.937133 3.036215 11.083954 1.399895 9.193762 27 C 7.882870 3.763271 9.709782 1.399801 7.701623 28 C 9.963272 4.416397 12.180082 2.421224 10.007229 29 C 9.026206 4.946947 10.938695 2.420743 8.650899 30 C 10.005068 5.212046 12.116551 2.794831 9.762541 31 C 11.234743 6.624042 13.387468 4.230629 10.839718 32 H 4.831020 4.224208 4.836040 5.693069 5.969551 33 H 3.243694 3.828589 6.113499 4.583705 3.882213 34 H 2.647357 4.487342 5.156668 5.919510 4.135012 35 H 6.336096 4.873695 5.751236 4.903360 6.507535 36 H 6.022375 5.793516 4.350085 6.404962 6.493077 37 H 6.910315 4.663009 5.961821 5.391761 7.550942 38 H 3.710502 5.645982 5.099920 5.567263 3.194694 39 H 4.616717 7.252113 3.371122 7.379518 4.215838 40 H 4.696450 8.505554 2.160668 9.964103 6.000999 41 H 5.604510 9.412636 2.142998 9.806273 5.337824 42 H 1.080399 6.909029 4.871737 8.183131 3.147900 43 H 7.603216 1.079780 9.804564 2.944167 8.505563 44 H 3.132249 8.544226 5.901777 8.590502 1.080246 45 H 9.154318 2.749591 11.339723 2.161278 9.635712 46 H 7.196522 4.020898 8.792418 2.144873 6.898366 47 H 10.862851 5.081892 13.177280 3.404603 10.968150 48 H 9.294916 5.885241 11.078782 3.404178 8.681345 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720788 3.722478 2.454271 2.455612 1.435799 32 H 6.807299 6.140262 8.074901 7.518571 8.387756 33 H 5.724549 4.787478 6.794048 6.022771 6.923388 34 H 6.984838 6.322483 8.189325 7.630349 8.475178 35 H 6.201060 4.735810 7.148501 5.915655 7.027961 36 H 7.666699 6.401579 8.731061 7.638411 8.720949 37 H 6.497543 5.640463 7.608558 6.886933 7.780734 38 H 6.924804 5.149664 7.760959 6.221456 7.457371 39 H 8.772261 6.956562 9.650634 8.027867 9.321791 40 H 11.142452 10.192724 12.370526 11.518838 12.544980 41 H 11.187965 9.439841 12.114720 10.513969 11.810231 42 H 9.236977 8.417048 10.346164 9.618855 10.521078 43 H 2.934378 4.300239 4.263924 5.301911 5.288479 44 H 9.791080 8.146049 10.496838 8.975603 10.125462 45 H 1.084572 3.401218 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871537 2.148518 3.395680 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870855 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236378 3.322793 0.000000 34 H 9.838742 2.599346 1.779409 0.000000 35 H 8.276786 3.058763 4.259737 4.719458 0.000000 36 H 10.007174 2.497067 4.737585 4.538234 1.776550 37 H 9.099197 2.478861 4.892905 4.857135 1.774753 38 H 8.622221 4.034567 2.556318 3.475373 3.465768 39 H 10.471506 4.284514 4.507679 4.623015 3.500529 40 H 13.903430 4.514616 6.141098 4.682131 6.489097 41 H 12.955038 5.776759 6.575486 6.169368 5.545269 42 H 11.799532 4.751274 3.639666 2.544306 6.733415 43 H 6.629439 5.160918 4.660306 5.261532 5.932038 44 H 11.106834 6.907167 4.771389 5.186528 7.116387 45 H 4.584848 6.835918 5.985262 7.040348 6.638597 46 H 4.601286 5.572672 4.241951 5.787948 3.924622 47 H 2.673355 8.952498 7.710931 9.048765 8.151726 48 H 2.675251 8.047998 6.473087 8.134716 6.157072 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968891 4.807087 0.000000 39 H 3.112130 4.660641 2.414704 0.000000 40 H 5.009889 6.209480 6.026406 4.947787 0.000000 41 H 4.499221 6.267746 4.753828 2.497872 4.296041 42 H 6.248784 7.041056 4.525597 5.267598 4.287998 43 H 6.833541 5.631230 6.633595 8.310229 9.343379 44 H 7.179941 8.307804 3.719954 4.594437 6.798931 45 H 7.953374 6.666526 7.480539 9.285817 11.195895 46 H 5.599765 5.074401 4.191328 5.927620 9.422287 47 H 9.703196 8.499249 8.807758 10.712391 13.282498 48 H 7.902960 7.329392 6.275508 7.992164 11.846270 41 42 43 44 45 41 H 0.000000 42 H 6.055935 0.000000 43 H 10.455579 7.578059 0.000000 44 H 5.572031 4.163240 9.349219 0.000000 45 H 11.632923 9.331828 2.300115 10.314452 0.000000 46 H 8.414592 7.799108 4.763048 7.313946 4.292613 47 H 13.168779 11.199494 4.723377 11.467317 2.457634 48 H 10.448716 9.981435 6.318035 8.882873 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832955 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7530043810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7108301264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3518 3023. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000001819 -0.000001125 2 9 0.000000124 -0.000001217 -0.000000493 3 9 -0.000000100 0.000000869 -0.000000284 4 8 -0.000000025 0.000000959 0.000000181 5 7 -0.000000055 -0.000000514 0.000001424 6 7 0.000000072 -0.000000164 -0.000000692 7 7 0.000000002 0.000000169 0.000001837 8 7 0.000000068 -0.000000273 0.000002684 9 7 -0.000000065 0.000001005 0.000000423 10 6 -0.000000023 0.000000089 0.000000063 11 6 0.000000031 -0.000000212 -0.000001020 12 6 0.000000029 -0.000000681 0.000000619 13 6 -0.000000005 0.000000207 -0.000000066 14 6 -0.000000051 0.000000560 -0.000001601 15 6 0.000000093 -0.000000582 -0.000000833 16 6 0.000000032 -0.000000464 -0.000000230 17 6 -0.000000141 0.000001286 -0.000000013 18 6 0.000000004 -0.000000714 -0.000000723 19 6 -0.000000045 -0.000000204 -0.000000440 20 6 -0.000000129 0.000001399 -0.000000014 21 6 0.000000200 -0.000000843 0.000001977 22 6 0.000000144 -0.000001534 -0.000000915 23 6 0.000000081 0.000000693 -0.000000198 24 6 0.000000031 -0.000000318 -0.000000436 25 6 -0.000000125 0.000000121 0.000002572 26 6 -0.000000011 -0.000000825 -0.000000641 27 6 -0.000000090 0.000000535 -0.000000052 28 6 0.000000011 -0.000000509 -0.000000258 29 6 -0.000000169 0.000000924 0.000000059 30 6 -0.000000074 0.000000372 0.000000008 31 6 0.000000135 0.000000980 0.000000075 32 1 0.000000003 -0.000000719 -0.000001208 33 1 0.000000004 -0.000000723 0.000000766 34 1 0.000000077 -0.000001308 0.000000440 35 1 -0.000000045 0.000001099 -0.000001362 36 1 -0.000000053 0.000000882 -0.000001672 37 1 -0.000000027 0.000000361 -0.000002265 38 1 -0.000000016 0.000000861 0.000000974 39 1 -0.000000141 0.000001686 0.000000185 40 1 0.000000068 -0.000000737 -0.000000512 41 1 -0.000000122 0.000002063 0.000000083 42 1 0.000000092 -0.000001463 0.000001636 43 1 0.000000137 -0.000002179 -0.000000945 44 1 -0.000000085 0.000000753 0.000003089 45 1 0.000000097 -0.000001493 -0.000000936 46 1 -0.000000037 0.000000895 -0.000000007 47 1 0.000000087 -0.000000842 -0.000000520 48 1 -0.000000085 0.000001568 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000099 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 268 DE= -3.09D-11 DEPred=-9.87D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00319 0.00505 0.00653 0.00787 0.01045 Eigenvalues --- 0.01252 0.01336 0.01450 0.01543 0.01839 Eigenvalues --- 0.01995 0.02050 0.02102 0.02124 0.02152 Eigenvalues --- 0.02161 0.02178 0.02192 0.02207 0.02216 Eigenvalues --- 0.02231 0.02246 0.02271 0.02274 0.02286 Eigenvalues --- 0.02310 0.02453 0.02485 0.02517 0.02663 Eigenvalues --- 0.02856 0.03257 0.03619 0.03860 0.04916 Eigenvalues --- 0.05162 0.05347 0.05518 0.05631 0.05682 Eigenvalues --- 0.05809 0.06171 0.06267 0.07056 0.08013 Eigenvalues --- 0.08324 0.08788 0.09379 0.12100 0.14473 Eigenvalues --- 0.15079 0.15215 0.15586 0.15989 0.15999 Eigenvalues --- 0.16001 0.16004 0.16013 0.16017 0.16033 Eigenvalues --- 0.16065 0.16158 0.16184 0.16438 0.17409 Eigenvalues --- 0.18055 0.19696 0.21963 0.22141 0.22795 Eigenvalues --- 0.22837 0.23365 0.23848 0.24079 0.24493 Eigenvalues --- 0.24717 0.24944 0.24992 0.25176 0.25576 Eigenvalues --- 0.25858 0.26080 0.27004 0.27842 0.29008 Eigenvalues --- 0.29620 0.30048 0.31660 0.32034 0.32860 Eigenvalues --- 0.33154 0.33792 0.34176 0.34519 0.34598 Eigenvalues --- 0.34703 0.34800 0.34900 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35635 0.35661 0.35740 Eigenvalues --- 0.35857 0.36005 0.36126 0.36321 0.37143 Eigenvalues --- 0.40241 0.41467 0.42263 0.43018 0.43183 Eigenvalues --- 0.43963 0.45039 0.46017 0.46530 0.46901 Eigenvalues --- 0.47223 0.47489 0.47839 0.47878 0.48207 Eigenvalues --- 0.48928 0.50092 0.50651 0.52333 0.52889 Eigenvalues --- 0.53660 0.54881 0.56577 0.61346 0.63519 Eigenvalues --- 0.65163 1.00786 1.27872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.97675527D-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= 3.18926374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 -0.00000 0.00000 -0.00000 -0.00000 3.30117 R2 3.24446 -0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65473 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 -0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 -0.00000 -0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 0.00000 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0.00000 0.00000 -0.00561 D121 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D122 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.840587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717590 2.594863 2 9 0 -3.548874 -0.960065 1.777146 3 9 0 -6.994218 -0.946807 -1.385118 4 8 0 -0.814736 0.224336 -1.276510 5 7 0 -2.100907 2.015158 0.698644 6 7 0 1.550645 -1.061450 0.252431 7 7 0 -1.835341 2.723425 -0.423141 8 7 0 -3.641117 3.568949 0.632054 9 7 0 8.615227 1.015981 -1.665435 10 6 0 -1.510282 -0.227859 -0.142812 11 6 0 -0.881164 -1.590421 0.278634 12 6 0 -1.349935 0.812088 0.993756 13 6 0 -2.997596 -0.431979 -0.467433 14 6 0 -0.814169 -2.562911 -0.903291 15 6 0 0.483998 -1.421555 0.894139 16 6 0 -3.942754 -0.784160 0.493865 17 6 0 -3.470361 -0.264281 -1.768846 18 6 0 2.651111 -0.991314 1.079927 19 6 0 -5.287143 -0.962684 0.219555 20 6 0 -4.810689 -0.434011 -2.097295 21 6 0 -3.184563 2.525730 1.303061 22 6 0 2.406356 -1.310035 2.386945 23 6 0 -5.698078 -0.780134 -1.091659 24 6 0 3.944758 -0.575506 0.504438 25 6 0 -2.785591 3.642715 -0.415877 26 6 0 5.143239 -0.716554 1.213983 27 6 0 3.977282 -0.024052 -0.781752 28 6 0 6.345944 -0.307058 0.661188 29 6 0 5.175270 0.386854 -1.344805 30 6 0 6.365650 0.248579 -0.623059 31 6 0 7.609882 0.672937 -1.200402 32 1 0 -1.538167 -2.008867 1.046689 33 1 0 -0.293308 1.071700 1.084124 34 1 0 -1.708877 0.423963 1.946038 35 1 0 -0.148188 -2.172046 -1.673120 36 1 0 -1.807145 -2.710098 -1.334755 37 1 0 -0.434971 -3.531398 -0.568735 38 1 0 -0.996063 1.174851 -1.371531 39 1 0 -2.754143 -0.000347 -2.537218 40 1 0 -5.985236 -1.232270 1.001568 41 1 0 -5.166331 -0.301482 -3.111703 42 1 0 -3.592541 2.113126 2.214419 43 1 0 3.089862 -1.315486 3.222836 44 1 0 -2.856106 4.391342 -1.191452 45 1 0 5.145772 -1.161745 2.202970 46 1 0 3.049081 0.078188 -1.331571 47 1 0 7.270717 -0.420714 1.215322 48 1 0 5.193853 0.815768 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442537 0.000000 3 F 8.742497 4.676589 0.000000 4 O 4.605632 4.266513 6.290418 0.000000 5 N 5.066118 3.480191 6.087675 2.960154 0.000000 6 N 2.560480 5.323545 8.701115 3.096116 4.795670 7 N 5.960114 4.620125 6.403906 2.831135 1.352985 8 N 7.148120 4.672442 5.975309 4.776765 2.188824 9 N 9.352005 12.795370 15.734863 9.471124 11.019199 10 C 3.850978 2.894516 5.668666 1.404825 2.467389 11 C 2.836694 3.124030 6.368025 2.390864 3.829410 12 C 3.657737 2.930795 6.372651 2.405411 1.448595 13 C 5.008646 2.370847 4.132818 2.418725 2.855216 14 C 3.924681 4.151201 6.406010 2.812123 5.018028 15 C 1.746906 4.154122 7.832248 3.017844 4.304758 16 C 5.227041 1.353844 3.587265 3.733067 3.357158 17 C 6.243283 3.614462 3.609800 2.744719 3.627637 18 C 2.535912 6.239144 9.955441 4.363794 5.636127 19 C 6.532821 2.334025 2.342933 4.863090 4.387387 20 C 7.389344 4.108552 2.353286 4.132160 4.599851 21 C 5.930218 3.536700 5.813629 4.191263 1.341758 22 C 1.716892 5.996591 10.135640 5.113769 5.850016 23 C 7.487786 3.589080 1.339357 4.989004 4.894740 24 C 3.983820 7.610663 11.107182 5.144347 6.580221 25 C 7.092868 5.155341 6.302038 4.038598 2.088036 26 C 4.711247 8.713741 12.414758 6.525742 7.759219 27 C 4.967389 8.004193 11.026755 4.823890 6.579842 28 C 6.084896 9.978938 13.511350 7.437230 8.760330 29 C 6.286412 9.363304 12.242415 5.992600 7.731093 30 C 6.763060 10.272273 13.434871 7.210099 8.749302 31 C 8.194840 11.664062 14.694810 8.436898 9.985357 32 H 2.779295 2.382540 6.067137 3.302696 4.078061 33 H 3.339790 3.899624 7.421168 2.561739 2.075120 34 H 3.325795 2.308603 6.396127 3.350247 2.059510 35 H 4.385399 4.993786 6.960768 2.518776 5.193366 36 H 4.793107 3.972425 5.478819 3.098252 5.152576 37 H 3.834850 4.670257 7.097205 3.840664 5.928395 38 H 5.210820 4.581362 6.362349 0.972311 2.492472 39 H 6.448026 4.490700 4.494592 2.324041 3.867787 40 H 6.939624 2.571278 2.606877 5.834844 5.072037 41 H 8.342155 5.191410 2.595902 4.751925 5.411320 42 H 5.804329 3.104452 5.821621 4.844618 2.128884 43 H 2.454333 6.803614 11.093144 6.153134 6.663994 44 H 8.041790 6.158739 6.757020 4.640945 3.128744 45 H 4.446543 8.707403 12.660961 7.039578 8.054195 46 H 4.890844 7.367164 10.095610 3.866973 5.864810 47 H 6.788563 10.847585 14.509564 8.485274 9.696792 48 H 7.106886 9.825591 12.351847 6.130627 7.992950 6 7 8 9 10 6 N 0.000000 7 N 5.123141 0.000000 8 N 6.967001 2.255920 0.000000 9 N 7.609353 10.661756 12.728475 0.000000 10 C 3.196930 2.982336 4.422288 10.314623 0.000000 11 C 2.488814 4.473502 5.861856 10.037639 1.558840 12 C 3.531723 2.428256 3.602864 10.315878 1.548867 13 C 4.647680 3.362941 4.198859 11.763905 1.535951 14 C 3.030252 5.405432 6.924496 10.114487 2.552522 15 C 1.295840 4.929038 6.479999 8.866222 2.545060 16 C 5.505689 4.193476 4.365735 12.868799 2.575219 17 C 5.470973 3.662048 4.526271 12.153650 2.547003 18 C 1.378657 6.015543 7.783876 6.865634 4.403992 19 C 6.838580 5.090716 4.838931 14.168422 3.864707 20 C 6.810394 4.650258 4.984069 13.510893 3.841249 21 C 6.032734 2.199831 1.321740 12.260766 3.532141 22 C 2.313047 6.492871 7.965931 7.770600 4.786526 23 C 7.377649 5.257621 5.110460 14.436965 4.329314 24 C 2.455896 6.719590 8.645131 5.390219 5.504294 25 C 6.432631 1.322165 1.354816 11.766044 4.084400 26 C 3.735006 7.950737 9.791276 4.831918 6.808014 27 C 2.834483 6.439240 8.540990 4.834574 5.528393 28 C 4.871455 8.791645 10.712874 3.509025 7.897656 29 C 4.217423 7.446993 9.579268 3.511682 6.820503 30 C 5.066254 8.568610 10.617700 2.595391 7.904930 31 C 6.467857 9.696437 11.761368 1.159592 9.225363 32 H 3.327041 4.964202 5.975479 10.936029 2.141887 33 H 2.939762 2.716231 4.201006 9.323367 2.162233 34 H 3.962227 3.304017 3.918041 10.953555 2.197182 35 H 2.797714 5.326779 7.104464 9.325289 2.824359 36 H 4.063490 5.509538 6.830682 11.073340 2.769542 37 H 3.273779 6.411322 7.882651 10.187615 3.500153 38 H 3.758194 2.000478 4.091744 9.617096 1.934365 39 H 5.238252 3.568257 4.854986 11.447948 2.707791 40 H 7.574951 5.907533 5.355664 15.011364 4.726908 41 H 7.550677 5.241557 5.596627 13.919725 4.710247 42 H 6.354501 3.227528 2.150735 12.856384 3.920785 43 H 3.355150 7.339181 8.710680 7.736963 5.802745 44 H 7.158016 2.101002 2.148895 11.967005 4.924217 45 H 4.091405 8.409931 10.102310 5.634196 7.118840 46 H 2.460315 5.628509 7.797435 5.654459 4.721716 47 H 5.835831 9.771923 11.632960 3.488633 8.887501 48 H 4.849658 7.531550 9.719651 3.493041 7.131868 11 12 13 14 15 11 C 0.000000 12 C 2.550137 0.000000 13 C 2.525449 2.529340 0.000000 14 C 1.532049 3.908511 3.081915 0.000000 15 C 1.506993 2.891780 3.867122 2.493729 0.000000 16 C 3.173282 3.085548 1.393359 3.860576 4.490281 17 C 3.557354 3.645099 1.394742 3.617768 4.905887 18 C 3.671235 4.389539 5.883458 4.290832 2.217207 19 C 4.450864 4.387574 2.448597 4.881497 5.828524 20 C 4.735345 4.804600 2.437983 4.682952 6.160977 21 C 4.826780 2.529446 3.452194 6.031669 5.404315 22 C 3.915530 4.533663 6.174233 4.771492 2.436466 23 C 5.073158 5.078433 2.793470 5.202533 6.524790 24 C 4.936655 5.495327 7.011520 5.345920 3.583926 25 C 5.612033 3.472841 4.080531 6.529463 6.168726 26 C 6.158893 6.674321 8.317532 6.586547 4.723119 27 C 5.213677 5.677217 6.993863 5.423889 4.118817 28 C 7.350133 7.783935 9.412286 7.668356 5.971497 29 C 6.574615 6.944638 8.260509 6.690996 5.503748 30 C 7.530689 7.903283 9.389236 7.715750 6.299608 31 C 8.911128 9.225618 10.690027 9.029043 7.717009 32 H 1.093918 2.827723 2.628512 2.152571 2.111245 33 H 2.842759 1.091800 3.461438 4.175107 2.618515 34 H 2.742825 1.089183 2.866753 4.223813 3.053052 35 H 2.164460 4.178694 3.549738 1.090386 2.748402 36 H 2.171207 4.246975 2.712793 1.092624 3.446396 37 H 2.164373 4.705784 4.022898 1.092559 2.726892 38 H 3.222264 2.418968 2.721292 3.771367 3.750356 39 H 3.737032 3.885824 2.128282 3.605545 4.927433 40 H 5.167442 5.066110 3.424094 5.669130 6.472894 41 H 5.614126 5.714868 3.422368 5.378891 7.016235 42 H 4.981475 2.865659 3.744843 6.269354 5.554753 43 H 4.951057 5.404366 7.173271 5.815707 3.496371 44 H 6.468620 4.455867 4.879410 7.253564 7.021093 45 H 6.341198 6.895827 8.601049 6.865349 4.848987 46 H 4.563315 5.029623 6.129381 4.699312 3.712501 47 H 8.288472 8.711173 10.405289 8.628031 6.867634 48 H 7.039490 7.344190 8.494960 7.041080 6.135956 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623099 6.790914 0.000000 19 C 1.383654 2.782481 7.984794 0.000000 20 C 2.755001 1.390384 8.129194 2.423695 0.000000 21 C 3.490705 4.159621 6.817220 4.214719 4.792366 22 C 6.646164 7.273239 1.367401 8.000509 8.541755 23 C 2.365389 2.384830 8.629563 1.386173 1.385123 24 C 7.890278 7.762002 1.475671 9.244407 9.134927 25 C 4.665178 4.190949 7.298588 5.279322 4.852617 26 C 9.114736 9.126661 2.510810 10.480569 10.494050 27 C 8.058035 7.516611 2.481969 9.365533 8.895345 28 C 10.301113 10.112702 3.780917 11.659913 11.493294 29 C 9.374985 8.680479 3.761655 10.664453 10.047858 30 C 10.420041 9.915793 4.270280 11.745839 11.293797 31 C 11.766779 11.134330 5.706053 13.077645 12.502014 32 H 2.754553 3.834605 4.311215 3.979129 4.803562 33 H 4.136554 4.474142 3.595226 5.461189 5.726721 34 H 2.925503 4.168557 4.665046 4.208030 5.167775 35 H 4.584843 3.832175 4.099935 5.608354 4.993958 36 H 3.407919 2.989439 5.353593 4.192818 3.844908 37 H 4.580500 4.618215 4.323658 5.546464 5.574694 38 H 4.000052 2.889829 4.899367 5.051136 4.203159 39 H 3.348824 1.083062 6.578946 3.865485 2.147319 40 H 2.151812 3.864815 8.640063 1.082384 3.408773 41 H 3.838000 2.163553 8.897080 3.398392 1.083083 42 H 3.387805 4.640409 7.064546 4.038783 5.153900 43 H 7.562227 8.310141 2.211255 8.906086 9.565538 44 H 5.550398 4.731334 8.028797 6.047022 5.284410 45 H 9.255534 9.529875 2.741095 10.621641 10.869820 46 H 7.277474 6.543059 2.667871 8.542953 7.913576 47 H 11.242532 11.149013 4.656681 12.608931 12.527330 48 H 9.698962 8.749953 4.629152 10.934671 10.085230 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793869 8.835346 0.000000 24 C 7.815541 2.539695 9.776180 0.000000 25 C 2.088440 7.703367 5.338620 7.996122 0.000000 26 C 8.937149 3.036213 11.083961 1.399895 9.193803 27 C 7.882884 3.763270 9.709804 1.399801 7.701655 28 C 9.963295 4.416396 12.180096 2.421224 10.007282 29 C 9.026228 4.946946 10.938722 2.420743 8.650944 30 C 10.005095 5.212045 12.116574 2.794831 9.762596 31 C 11.234778 6.624041 13.387497 4.230629 10.839785 32 H 4.831037 4.224205 4.836029 5.693068 5.969552 33 H 3.243686 3.828601 6.113499 4.583724 3.882215 34 H 2.647356 4.487348 5.156663 5.919522 4.135012 35 H 6.336113 4.873693 5.751244 4.903356 6.507534 36 H 6.022395 5.793515 4.350083 6.404959 6.493068 37 H 6.910331 4.663007 5.961812 5.391755 7.550939 38 H 3.710505 5.645995 5.099926 5.567290 3.194689 39 H 4.616716 7.252132 3.371122 7.379550 4.215801 40 H 4.696512 8.505535 2.160668 9.964098 6.001030 41 H 5.604522 9.412646 2.142998 9.806299 5.337799 42 H 1.080399 6.909020 4.871796 8.183132 3.147900 43 H 7.603216 1.079780 9.804558 2.944165 8.505583 44 H 3.132249 8.544245 5.901774 8.590539 1.080246 45 H 9.154332 2.749589 11.339722 2.161278 9.635752 46 H 7.196532 4.020898 8.792444 2.144873 6.898387 47 H 10.862878 5.081890 13.177291 3.404603 10.968209 48 H 9.294941 5.885240 11.078817 3.404178 8.681392 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787962 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807294 6.140265 8.074897 7.518574 8.387755 33 H 5.724575 4.787494 6.794079 6.022794 6.923418 34 H 6.984854 6.322496 8.189345 7.630368 8.475199 35 H 6.201050 4.735812 7.148490 5.915654 7.027953 36 H 7.666689 6.401582 8.731051 7.638412 8.720943 37 H 6.497527 5.640463 7.608540 6.886929 7.780721 38 H 6.924835 5.149696 7.760997 6.221496 7.457413 39 H 8.772292 6.956601 9.650671 8.027912 9.321834 40 H 11.142443 10.192731 12.370524 11.518850 12.544987 41 H 11.187989 9.439878 12.114752 10.514012 11.810271 42 H 9.236981 8.417053 10.346173 9.618867 10.521092 43 H 2.934377 4.300238 4.263922 5.301909 5.288478 44 H 9.791131 8.146087 10.496902 8.975658 10.125529 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083655 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794299 0.000000 33 H 8.236412 3.322796 0.000000 34 H 9.838768 2.599352 1.779409 0.000000 35 H 8.276777 3.058762 4.259735 4.719461 0.000000 36 H 10.007166 2.497068 4.737581 4.538237 1.776550 37 H 9.099181 2.478857 4.892905 4.857139 1.774753 38 H 8.622268 4.034566 2.556315 3.475371 3.465771 39 H 10.471553 4.284523 4.507673 4.623008 3.500564 40 H 13.903443 4.514594 6.141102 4.682133 6.489088 41 H 12.955084 5.776761 6.575481 6.169360 5.545295 42 H 11.799552 4.751303 3.639653 2.544305 6.733441 43 H 6.629438 5.160915 4.660320 5.261539 5.932035 44 H 11.106914 6.907164 4.771394 5.186528 7.116382 45 H 4.584848 6.835908 5.985289 7.040362 6.638583 46 H 4.601287 5.572680 4.241958 5.787957 3.924632 47 H 2.673355 8.952492 7.710965 9.048787 8.151712 48 H 2.675252 8.048004 6.473108 8.134735 6.157074 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968884 4.807087 0.000000 39 H 3.112149 4.660665 2.414697 0.000000 40 H 5.009873 6.209451 6.026415 4.947787 0.000000 41 H 4.499234 6.267760 4.753829 2.497872 4.296042 42 H 6.248821 7.041083 4.525605 5.267612 4.288085 43 H 6.833539 5.631227 6.633610 8.310247 9.343359 44 H 7.179924 8.307796 3.719946 4.594390 6.798956 45 H 7.953361 6.666505 7.480567 9.285843 11.195877 46 H 5.599775 5.074411 4.191356 5.927661 9.422299 47 H 9.703183 8.499226 8.807798 10.712427 13.282492 48 H 7.902963 7.329390 6.275550 7.992213 11.846290 41 42 43 44 45 41 H 0.000000 42 H 6.055967 0.000000 43 H 10.455588 7.578047 0.000000 44 H 5.571993 4.163240 9.349244 0.000000 45 H 11.632939 9.331828 2.300115 10.314501 0.000000 46 H 8.414631 7.799113 4.763047 7.313971 4.292612 47 H 13.168809 11.199505 4.723376 11.467388 2.457635 48 H 10.448766 9.981450 6.318033 8.882929 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832960 0.0629144 0.0598410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7511144740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7089403230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-96071.chk" B after Tr= 0.000000 -0.000005 -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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1625 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 768. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000099 -0.000001602 -0.000001048 2 9 -0.000000025 -0.000001224 -0.000000341 3 9 -0.000000001 0.000000908 -0.000000272 4 8 -0.000000227 0.000000549 0.000000258 5 7 0.000000062 -0.000000544 0.000001699 6 7 -0.000000088 -0.000000164 -0.000000689 7 7 -0.000000277 0.000000280 0.000002041 8 7 0.000000006 -0.000000611 0.000002440 9 7 -0.000000115 0.000001225 0.000000391 10 6 0.000000046 0.000000066 -0.000000121 11 6 -0.000000078 -0.000000165 -0.000000741 12 6 0.000000165 -0.000000652 0.000000720 13 6 -0.000000037 0.000000327 -0.000000237 14 6 0.000000001 0.000000656 -0.000001644 15 6 0.000000018 -0.000000681 -0.000001140 16 6 0.000000060 -0.000000163 -0.000000396 17 6 0.000000050 0.000001051 0.000000180 18 6 0.000000062 -0.000000739 -0.000000671 19 6 0.000000091 -0.000000175 -0.000000243 20 6 0.000000030 0.000001363 -0.000000038 21 6 -0.000000032 -0.000000939 0.000001751 22 6 0.000000075 -0.000001753 -0.000000878 23 6 -0.000000224 0.000000689 -0.000000241 24 6 0.000000005 -0.000000352 -0.000000552 25 6 0.000000084 0.000000530 0.000002662 26 6 0.000000133 -0.000000805 -0.000000606 27 6 0.000000041 0.000000494 -0.000000158 28 6 0.000000064 -0.000000413 -0.000000506 29 6 0.000000011 0.000000859 0.000000164 30 6 -0.000000040 0.000000459 -0.000000038 31 6 -0.000000111 0.000000638 0.000000276 32 1 0.000000177 -0.000000750 -0.000001243 33 1 0.000000144 -0.000000804 0.000000898 34 1 0.000000038 -0.000001294 0.000000332 35 1 -0.000000056 0.000001094 -0.000001399 36 1 -0.000000011 0.000000871 -0.000001660 37 1 -0.000000003 0.000000358 -0.000002281 38 1 -0.000000105 0.000000958 0.000000751 39 1 -0.000000020 0.000001671 0.000000179 40 1 0.000000010 -0.000000669 -0.000000512 41 1 -0.000000151 0.000002050 0.000000055 42 1 0.000000095 -0.000001528 0.000001627 43 1 0.000000123 -0.000002108 -0.000000927 44 1 -0.000000031 0.000000781 0.000003138 45 1 0.000000094 -0.000001442 -0.000000897 46 1 -0.000000081 0.000000883 0.000000006 47 1 0.000000020 -0.000000763 -0.000000513 48 1 -0.000000093 0.000001579 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000000864 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 0.000000106 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= 5.87D-11 DEPred=-3.84D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00319 0.00505 0.00653 0.00787 0.01045 Eigenvalues --- 0.01252 0.01336 0.01450 0.01543 0.01839 Eigenvalues --- 0.01995 0.02050 0.02102 0.02124 0.02152 Eigenvalues --- 0.02161 0.02178 0.02192 0.02207 0.02216 Eigenvalues --- 0.02231 0.02246 0.02271 0.02274 0.02286 Eigenvalues --- 0.02310 0.02453 0.02485 0.02517 0.02663 Eigenvalues --- 0.02856 0.03257 0.03619 0.03860 0.04916 Eigenvalues --- 0.05162 0.05347 0.05518 0.05631 0.05682 Eigenvalues --- 0.05809 0.06171 0.06267 0.07056 0.08013 Eigenvalues --- 0.08324 0.08788 0.09379 0.12100 0.14473 Eigenvalues --- 0.15079 0.15215 0.15586 0.15989 0.15999 Eigenvalues --- 0.16001 0.16004 0.16013 0.16017 0.16033 Eigenvalues --- 0.16065 0.16158 0.16184 0.16438 0.17409 Eigenvalues --- 0.18055 0.19696 0.21963 0.22141 0.22795 Eigenvalues --- 0.22837 0.23365 0.23848 0.24079 0.24493 Eigenvalues --- 0.24717 0.24944 0.24992 0.25176 0.25576 Eigenvalues --- 0.25858 0.26080 0.27004 0.27842 0.29008 Eigenvalues --- 0.29620 0.30048 0.31660 0.32034 0.32860 Eigenvalues --- 0.33154 0.33792 0.34176 0.34519 0.34598 Eigenvalues --- 0.34703 0.34800 0.34900 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35635 0.35661 0.35740 Eigenvalues --- 0.35857 0.36005 0.36126 0.36321 0.37143 Eigenvalues --- 0.40241 0.41467 0.42263 0.43018 0.43183 Eigenvalues --- 0.43963 0.45039 0.46017 0.46530 0.46901 Eigenvalues --- 0.47223 0.47489 0.47839 0.47878 0.48207 Eigenvalues --- 0.48928 0.50092 0.50651 0.52333 0.52889 Eigenvalues --- 0.53660 0.54881 0.56577 0.61346 0.63519 Eigenvalues --- 0.65163 1.00786 1.27872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.85596291D-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= 3.18926378D-03 Quartic linear search produced a step of -0.83815. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 -0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 -0.00000 -0.00000 3.24446 R3 2.55839 0.00000 0.00000 0.00000 0.00000 2.55839 R4 2.53102 -0.00000 -0.00000 0.00000 -0.00000 2.53102 R5 2.65474 -0.00000 -0.00000 0.00000 -0.00000 2.65474 R6 1.83740 0.00000 -0.00000 -0.00000 -0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 0.00000 -0.00000 0.00000 -0.00000 2.73745 R9 2.53556 -0.00000 0.00000 0.00000 0.00000 2.53556 R10 2.44878 -0.00000 -0.00000 0.00000 -0.00000 2.44878 R11 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R12 2.49853 -0.00000 -0.00000 -0.00000 -0.00000 2.49853 R13 2.49773 0.00000 -0.00000 -0.00000 -0.00000 2.49773 R14 2.56023 -0.00000 0.00000 0.00000 0.00000 2.56023 R15 2.19131 -0.00000 0.00000 -0.00000 -0.00000 2.19131 R16 2.94578 -0.00000 -0.00000 -0.00000 -0.00000 2.94578 R17 2.92693 0.00000 0.00000 -0.00000 0.00000 2.92694 R18 2.90253 -0.00000 -0.00000 -0.00000 -0.00000 2.90253 R19 2.89515 0.00000 0.00000 -0.00000 -0.00000 2.89515 R20 2.84780 -0.00000 -0.00000 0.00000 -0.00000 2.84780 R21 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05826 -0.00000 -0.00000 0.00000 -0.00000 2.05826 R24 2.63307 0.00000 0.00000 -0.00000 -0.00000 2.63307 R25 2.63568 -0.00000 -0.00000 -0.00000 -0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06464 R29 2.61473 -0.00000 -0.00000 0.00000 -0.00000 2.61473 R30 2.62744 -0.00000 -0.00000 0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.58401 0.00000 0.00000 -0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 -0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 0.00000 2.61949 R35 2.04541 0.00000 0.00000 -0.00000 -0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R37 2.04673 0.00000 0.00000 -0.00000 0.00000 2.04673 R38 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 R39 2.04049 -0.00000 0.00000 0.00000 0.00000 2.04049 R40 2.64542 0.00000 0.00000 -0.00000 -0.00000 2.64542 R41 2.64524 -0.00000 0.00000 -0.00000 -0.00000 2.64524 R42 2.04137 -0.00000 0.00000 0.00000 0.00000 2.04137 R43 2.61832 0.00000 0.00000 -0.00000 0.00000 2.61832 R44 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R45 2.61920 -0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R47 2.64454 -0.00000 -0.00000 0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R49 2.64362 -0.00000 -0.00000 0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 -0.00000 0.00000 0.00000 2.71327 A1 1.56029 -0.00000 -0.00000 0.00000 -0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 0.00000 1.87675 A3 2.09661 0.00000 -0.00000 -0.00000 -0.00000 2.09661 A4 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A5 2.26914 -0.00000 -0.00000 -0.00000 -0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 0.00000 1.95405 A7 1.79092 0.00000 0.00000 0.00000 0.00000 1.79092 A8 1.79008 0.00000 0.00000 -0.00000 -0.00000 1.79008 A9 1.87520 -0.00000 -0.00000 0.00000 0.00000 1.87520 A10 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A11 1.93013 -0.00000 -0.00000 0.00000 -0.00000 1.93013 A12 1.92486 -0.00000 -0.00000 0.00000 -0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 0.00000 1.90899 A14 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A15 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A16 1.95851 -0.00000 -0.00000 0.00000 -0.00000 1.95851 A17 1.85646 0.00000 0.00000 -0.00000 0.00000 1.85646 A18 1.92475 0.00000 -0.00000 0.00000 0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 0.00000 1.90193 A20 1.87567 0.00000 0.00000 -0.00000 0.00000 1.87567 A21 1.93313 0.00000 -0.00000 0.00000 0.00000 1.93313 A22 1.89768 0.00000 0.00000 -0.00000 -0.00000 1.89768 A23 1.87887 -0.00000 -0.00000 0.00000 0.00000 1.87887 A24 1.89714 0.00000 0.00000 -0.00000 -0.00000 1.89714 A25 1.94787 -0.00000 -0.00000 0.00000 0.00000 1.94787 A26 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A27 2.14674 0.00000 0.00000 -0.00000 0.00000 2.14674 A28 2.10535 -0.00000 -0.00000 0.00000 -0.00000 2.10535 A29 2.03109 0.00000 -0.00000 0.00000 -0.00000 2.03109 A30 1.92179 0.00000 -0.00000 0.00000 -0.00000 1.92179 A31 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A32 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A33 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A34 1.89860 -0.00000 -0.00000 -0.00000 -0.00000 1.89860 A35 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A36 1.98574 0.00000 -0.00000 0.00000 -0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 0.00000 2.11459 A38 2.18284 -0.00000 -0.00000 0.00000 -0.00000 2.18284 A39 2.08225 0.00000 0.00000 -0.00000 0.00000 2.08225 A40 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 A41 2.15906 -0.00000 0.00000 0.00000 0.00000 2.15906 A42 2.13235 0.00000 0.00000 -0.00000 0.00000 2.13235 A43 2.05683 -0.00000 -0.00000 0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A45 2.00312 -0.00000 -0.00000 0.00000 -0.00000 2.00312 A46 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 A47 2.20850 0.00000 0.00000 -0.00000 0.00000 2.20851 A48 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A49 2.11245 0.00000 0.00000 0.00000 0.00000 2.11245 A50 2.12354 -0.00000 -0.00000 0.00000 -0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 0.00000 2.06757 A52 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A53 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A54 1.92904 0.00000 -0.00000 0.00000 0.00000 1.92904 A55 2.14081 -0.00000 -0.00000 -0.00000 -0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 0.00000 2.21333 A57 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A58 2.11200 0.00000 -0.00000 -0.00000 -0.00000 2.11200 A59 2.24954 0.00000 0.00000 0.00000 0.00000 2.24955 A60 2.06890 0.00000 0.00000 -0.00000 0.00000 2.06890 A61 2.08519 0.00000 0.00000 -0.00000 0.00000 2.08519 A62 2.12910 -0.00000 -0.00000 0.00000 -0.00000 2.12910 A63 2.12288 0.00000 0.00000 -0.00000 0.00000 2.12288 A64 2.08255 -0.00000 -0.00000 0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 -0.00000 0.00000 -0.00000 2.07775 A66 2.00450 -0.00000 -0.00000 0.00000 -0.00000 2.00450 A67 2.12330 0.00000 0.00000 0.00000 0.00000 2.12330 A68 2.15537 0.00000 -0.00000 -0.00000 -0.00000 2.15537 A69 2.10731 -0.00000 -0.00000 0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A71 2.07498 0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.10615 0.00000 0.00000 -0.00000 0.00000 2.10615 A73 2.07540 -0.00000 -0.00000 0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 -0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A76 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A77 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A78 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A80 2.09239 -0.00000 -0.00000 -0.00000 -0.00000 2.09239 A81 2.09523 0.00000 0.00000 -0.00000 -0.00000 2.09523 A82 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A83 2.09522 -0.00000 -0.00000 0.00000 0.00000 2.09522 A84 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 A85 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D1 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D2 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D3 -0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D4 3.12239 -0.00000 -0.00000 0.00000 -0.00000 3.12239 D5 -2.82995 0.00000 -0.00000 0.00000 0.00000 -2.82995 D6 -0.74460 -0.00000 -0.00000 0.00000 -0.00000 -0.74461 D7 1.37091 -0.00000 -0.00000 0.00000 0.00000 1.37091 D8 3.03571 0.00000 -0.00001 -0.00001 -0.00001 3.03570 D9 0.01153 0.00000 0.00000 0.00000 0.00001 0.01154 D10 -1.03266 -0.00000 -0.00002 -0.00000 -0.00002 -1.03268 D11 1.05084 -0.00000 -0.00002 -0.00001 -0.00002 1.05082 D12 3.11660 -0.00000 -0.00002 -0.00001 -0.00002 3.11657 D13 1.96420 -0.00000 -0.00003 -0.00001 -0.00004 1.96416 D14 -2.23548 -0.00000 -0.00003 -0.00002 -0.00004 -2.23553 D15 -0.16973 -0.00000 -0.00003 -0.00002 -0.00004 -0.16977 D16 -0.01783 -0.00000 -0.00000 -0.00000 -0.00001 -0.01784 D17 3.12836 -0.00000 -0.00000 0.00000 -0.00000 3.12836 D18 -3.02675 -0.00000 0.00001 0.00001 0.00001 -3.02674 D19 0.11944 -0.00000 0.00001 0.00001 0.00002 0.11946 D20 -0.00581 -0.00000 -0.00000 0.00000 0.00000 -0.00580 D21 3.14058 -0.00000 -0.00001 -0.00000 -0.00001 3.14057 D22 0.00110 0.00000 0.00000 -0.00000 0.00000 0.00111 D23 -3.12671 0.00000 0.00001 -0.00000 0.00000 -3.12670 D24 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D25 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D26 0.01542 -0.00000 0.00000 0.00000 0.00000 0.01542 D27 -3.13101 -0.00000 -0.00000 -0.00000 -0.00000 -3.13101 D28 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D29 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D30 -0.90486 0.00000 -0.00000 0.00000 0.00000 -0.90486 D31 1.26215 0.00000 -0.00000 0.00000 -0.00000 1.26215 D32 -2.97464 0.00000 -0.00000 0.00000 -0.00000 -2.97464 D33 -2.97529 -0.00000 -0.00000 0.00000 0.00000 -2.97529 D34 -0.80827 -0.00000 -0.00000 0.00001 0.00000 -0.80827 D35 1.23812 -0.00000 -0.00000 0.00000 0.00000 1.23812 D36 1.19094 0.00000 -0.00000 0.00000 -0.00000 1.19094 D37 -2.92523 -0.00000 -0.00001 0.00000 -0.00000 -2.92523 D38 -0.87884 -0.00000 -0.00000 0.00000 -0.00000 -0.87884 D39 1.23647 0.00000 0.00000 0.00000 0.00000 1.23647 D40 -0.84736 -0.00000 0.00000 0.00000 0.00001 -0.84735 D41 -2.95359 -0.00000 0.00000 0.00000 0.00001 -2.95359 D42 -2.99251 -0.00000 0.00000 0.00000 0.00000 -2.99250 D43 1.20685 -0.00000 0.00000 0.00000 0.00001 1.20686 D44 -0.89939 -0.00000 0.00000 0.00000 0.00001 -0.89938 D45 -0.88366 0.00000 0.00000 0.00000 0.00001 -0.88365 D46 -2.96748 0.00000 0.00000 0.00000 0.00001 -2.96748 D47 1.20947 0.00000 0.00000 0.00000 0.00001 1.20947 D48 -3.05925 0.00000 0.00001 -0.00000 0.00001 -3.05923 D49 0.07890 -0.00000 0.00001 0.00000 0.00001 0.07891 D50 1.16214 0.00000 0.00001 -0.00000 0.00001 1.16216 D51 -1.98290 0.00000 0.00001 0.00000 0.00001 -1.98288 D52 -0.95620 0.00000 0.00001 -0.00000 0.00001 -0.95619 D53 2.18195 0.00000 0.00001 -0.00000 0.00001 2.18196 D54 1.11775 -0.00000 -0.00001 -0.00001 -0.00001 1.11774 D55 -0.98362 -0.00000 -0.00001 -0.00001 -0.00001 -0.98363 D56 -3.07345 -0.00000 -0.00001 -0.00001 -0.00001 -3.07346 D57 -1.06822 0.00000 -0.00000 -0.00001 -0.00001 -1.06823 D58 3.11359 0.00000 -0.00000 -0.00001 -0.00001 3.11358 D59 1.02377 0.00000 -0.00000 -0.00001 -0.00001 1.02376 D60 -3.12313 0.00000 -0.00000 -0.00001 -0.00001 -3.12314 D61 1.05869 0.00000 -0.00000 -0.00001 -0.00001 1.05867 D62 -1.03114 0.00000 -0.00000 -0.00001 -0.00001 -1.03115 D63 1.92871 -0.00000 0.00000 0.00000 0.00000 1.92871 D64 -1.21801 0.00000 0.00001 0.00000 0.00001 -1.21800 D65 -2.17720 -0.00000 -0.00000 0.00000 0.00000 -2.17720 D66 0.95927 0.00000 0.00000 0.00000 0.00001 0.95927 D67 -0.10617 -0.00000 0.00000 0.00000 0.00000 -0.10617 D68 3.03029 0.00000 0.00001 0.00000 0.00001 3.03030 D69 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D70 3.13350 -0.00000 -0.00000 0.00000 -0.00000 3.13350 D71 -3.13978 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D72 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 -0.00000 -0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13084 -0.00000 -0.00000 -0.00000 -0.00000 -3.13084 D77 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D78 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D79 0.00309 0.00000 0.00000 -0.00000 0.00000 0.00309 D80 -3.13672 0.00000 0.00000 -0.00000 0.00000 -3.13672 D81 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 0.00000 3.13421 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00407 D86 -3.12285 0.00000 0.00000 -0.00000 0.00000 -3.12285 D87 3.13062 -0.00000 -0.00001 0.00000 -0.00001 3.13061 D88 0.00369 -0.00000 -0.00000 0.00000 -0.00000 0.00369 D89 -2.93288 -0.00000 -0.00001 -0.00000 -0.00001 -2.93290 D90 0.21054 -0.00000 -0.00001 -0.00000 -0.00001 0.21053 D91 0.22429 -0.00000 -0.00001 -0.00000 -0.00001 0.22428 D92 -2.91548 0.00000 -0.00000 -0.00000 -0.00001 -2.91548 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D95 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D98 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D99 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D100 3.13929 0.00000 -0.00000 0.00000 0.00000 3.13929 D101 -3.12978 0.00000 0.00001 -0.00000 0.00000 -3.12977 D102 0.02609 0.00000 0.00000 -0.00000 0.00000 0.02609 D103 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D104 -3.11733 -0.00000 -0.00000 -0.00000 -0.00000 -3.11733 D105 3.13161 -0.00000 -0.00001 0.00000 -0.00000 3.13160 D106 -0.00864 -0.00000 -0.00000 0.00000 -0.00000 -0.00864 D107 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D108 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 0.00000 0.00000 -0.00495 D110 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D111 3.12258 0.00000 0.00000 -0.00000 0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 0.00000 -0.01218 D113 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D114 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D115 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D116 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D117 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D118 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13281 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00374 0.00000 0.00000 -0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D123 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 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 0.000021 0.000004 NO Predicted change in Energy=-1.281167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717609 2.594862 2 9 0 -3.548882 -0.960031 1.777153 3 9 0 -6.994218 -0.946772 -1.385120 4 8 0 -0.814731 0.224322 -1.276509 5 7 0 -2.100888 2.015152 0.698649 6 7 0 1.550641 -1.061465 0.252431 7 7 0 -1.835308 2.723431 -0.423126 8 7 0 -3.641113 3.568928 0.632040 9 7 0 8.615205 1.016033 -1.665432 10 6 0 -1.510277 -0.227867 -0.142810 11 6 0 -0.881168 -1.590433 0.278637 12 6 0 -1.349920 0.812079 0.993758 13 6 0 -2.997592 -0.431976 -0.467431 14 6 0 -0.814180 -2.562925 -0.903287 15 6 0 0.483996 -1.421573 0.894139 16 6 0 -3.942757 -0.784135 0.493870 17 6 0 -3.470352 -0.264291 -1.768847 18 6 0 2.651109 -0.991329 1.079925 19 6 0 -5.287147 -0.962648 0.219559 20 6 0 -4.810682 -0.434011 -2.097298 21 6 0 -3.184564 2.525707 1.303046 22 6 0 2.406356 -1.310054 2.386943 23 6 0 -5.698077 -0.780111 -1.091659 24 6 0 3.944752 -0.575512 0.504435 25 6 0 -2.785565 3.642713 -0.415873 26 6 0 5.143234 -0.716544 1.213983 27 6 0 3.977272 -0.024062 -0.781756 28 6 0 6.345935 -0.307036 0.661189 29 6 0 5.175256 0.386857 -1.344808 30 6 0 6.365636 0.248599 -0.623060 31 6 0 7.609864 0.672973 -1.200400 32 1 0 -1.538172 -2.008874 1.046694 33 1 0 -0.293291 1.071687 1.084117 34 1 0 -1.708857 0.423957 1.946042 35 1 0 -0.148207 -2.172058 -1.673122 36 1 0 -1.807159 -2.710117 -1.334742 37 1 0 -0.434975 -3.531409 -0.568733 38 1 0 -0.996050 1.174839 -1.371531 39 1 0 -2.754130 -0.000374 -2.537220 40 1 0 -5.985245 -1.232216 1.001573 41 1 0 -5.166319 -0.301491 -3.111708 42 1 0 -3.592556 2.113091 2.214393 43 1 0 3.089863 -1.315505 3.222833 44 1 0 -2.856071 4.391346 -1.191442 45 1 0 5.145771 -1.161730 2.202972 46 1 0 3.049071 0.078167 -1.331576 47 1 0 7.270709 -0.420678 1.215325 48 1 0 5.193835 0.815770 -2.340306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066116 3.480169 6.087673 2.960156 0.000000 6 N 2.560480 5.323552 8.701112 3.096109 4.795659 7 N 5.960110 4.620114 6.403919 2.831146 1.352985 8 N 7.148121 4.672393 5.975265 4.776755 2.188824 9 N 9.352005 12.795360 15.734842 9.471101 11.019154 10 C 3.850979 2.894517 5.668665 1.404825 2.467389 11 C 2.836694 3.124045 6.368027 2.390864 3.829409 12 C 3.657736 2.930788 6.372654 2.405410 1.448594 13 C 5.008647 2.370847 4.132818 2.418723 2.855216 14 C 3.924680 4.151220 6.406012 2.812124 5.018028 15 C 1.746906 4.154135 7.832250 3.017842 4.304755 16 C 5.227050 1.353844 3.587265 3.733065 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627648 18 C 2.535912 6.239150 9.955439 4.363786 5.636113 19 C 6.532831 2.334025 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353285 4.132157 4.599859 21 C 5.930220 3.536647 5.813588 4.191251 1.341759 22 C 1.716892 5.996601 10.135641 5.113764 5.850007 23 C 7.487791 3.589080 1.339357 4.989001 4.894739 24 C 3.983820 7.610665 11.107174 5.144334 6.580199 25 C 7.092866 5.155314 6.302029 4.038599 2.088036 26 C 4.711249 8.713744 12.414753 6.525728 7.759190 27 C 4.967388 8.004189 11.026742 4.823874 6.579819 28 C 6.084897 9.978937 13.511340 7.437213 8.760295 29 C 6.286412 9.363297 12.242397 5.992580 7.731062 30 C 6.763060 10.272268 13.434856 7.210080 8.749266 31 C 8.194840 11.664054 14.694792 8.436876 9.985316 32 H 2.779295 2.382561 6.067142 3.302696 4.078059 33 H 3.339793 3.899622 7.421168 2.561735 2.075119 34 H 3.325788 2.308601 6.396138 3.350247 2.059510 35 H 4.385405 4.993796 6.960757 2.518768 5.193360 36 H 4.793104 3.972441 5.478823 3.098263 5.152584 37 H 3.834846 4.670288 7.097219 3.840661 5.928395 38 H 5.210819 4.581357 6.362345 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867805 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751921 5.411333 42 H 5.804331 3.104378 5.821560 4.844601 2.128883 43 H 2.454333 6.803623 11.093146 6.153129 6.663984 44 H 8.041788 6.158716 6.757017 4.640948 3.128744 45 H 4.446546 8.707410 12.660961 7.039567 8.054168 46 H 4.890843 7.367159 10.095594 3.866957 5.864793 47 H 6.788564 10.847585 14.509556 8.485257 9.696754 48 H 7.106885 9.825582 12.351825 6.130607 7.992919 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609353 10.661695 12.728432 0.000000 10 C 3.196924 2.982345 4.422274 10.314604 0.000000 11 C 2.488813 4.473508 5.861843 10.037638 1.558840 12 C 3.531712 2.428255 3.602863 10.315842 1.548867 13 C 4.647675 3.362954 4.198832 11.763885 1.535951 14 C 3.030255 5.405443 6.924479 10.114499 2.552523 15 C 1.295839 4.929037 6.479994 8.866222 2.545058 16 C 5.505690 4.193476 4.365689 12.868783 2.575219 17 C 5.470962 3.662079 4.526255 12.153625 2.547002 18 C 1.378657 6.015524 7.783868 6.865634 4.403985 19 C 6.838581 5.090718 4.838879 14.168407 3.864707 20 C 6.810385 4.650284 4.984044 13.510868 3.841248 21 C 6.032724 2.199831 1.321740 12.260731 3.532125 22 C 2.313047 6.492857 7.965930 7.770600 4.786522 23 C 7.377646 5.257635 5.110418 14.436945 4.329314 24 C 2.455896 6.719560 8.645116 5.390219 5.504283 25 C 6.432620 1.322165 1.354817 11.765985 4.084399 26 C 3.735007 7.950698 9.791256 4.831918 6.808003 27 C 2.834481 6.439209 8.540971 4.834574 5.528380 28 C 4.871456 8.791598 10.712846 3.509026 7.897642 29 C 4.217421 7.446951 9.579241 3.511682 6.820487 30 C 5.066254 8.568561 10.617669 2.595391 7.904914 31 C 6.467857 9.696381 11.761331 1.159592 9.225345 32 H 3.327041 4.964208 5.975464 10.936030 2.141887 33 H 2.939749 2.716220 4.201012 9.323326 2.162232 34 H 3.962212 3.304017 3.918043 10.953518 2.197183 35 H 2.797724 5.326783 7.104442 9.325308 2.824353 36 H 4.063495 5.509562 6.830667 11.073356 2.769549 37 H 3.273776 6.411330 7.882637 10.187626 3.500154 38 H 3.758184 2.000491 4.091738 9.617059 1.934365 39 H 5.238236 3.568297 4.854984 11.447920 2.707789 40 H 7.574955 5.907528 5.355604 15.011351 4.726909 41 H 7.550665 5.241590 5.596610 13.919698 4.710246 42 H 6.354492 3.227528 2.150735 12.856360 3.920762 43 H 3.355149 7.339164 8.710680 7.736964 5.802740 44 H 7.158004 2.101002 2.148895 11.966937 4.924218 45 H 4.091408 8.409894 10.102291 5.634197 7.118832 46 H 2.460311 5.628486 7.797420 5.654458 4.721703 47 H 5.835833 9.771872 11.632929 3.488634 8.887487 48 H 4.849656 7.531507 9.719621 3.493040 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085546 1.393359 3.860588 4.490287 17 C 3.557347 3.645105 1.394742 3.617757 4.905880 18 C 3.671235 4.389526 5.883452 4.290835 2.217207 19 C 4.450871 4.387573 2.448597 4.881507 5.828529 20 C 4.735341 4.804606 2.437983 4.682944 6.160972 21 C 4.826765 2.529446 3.452164 6.031650 5.404308 22 C 3.915530 4.533655 6.174231 4.771493 2.436466 23 C 5.073160 5.078435 2.793470 5.202535 6.524791 24 C 4.936655 5.495307 7.011510 5.345926 3.583926 25 C 5.612031 3.472840 4.080527 6.529462 6.168723 26 C 6.158894 6.674297 8.317523 6.586557 4.723121 27 C 5.213674 5.677196 6.993849 5.423892 4.118815 28 C 7.350134 7.783907 9.412273 7.668367 5.971498 29 C 6.574612 6.944611 8.260492 6.691001 5.503747 30 C 7.530689 7.903254 9.389220 7.715760 6.299608 31 C 8.911128 9.225585 10.690009 9.029055 7.717009 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175106 2.618513 34 H 2.742823 1.089183 2.866760 4.223812 3.053045 35 H 2.164460 4.178689 3.549729 1.090386 2.748407 36 H 2.171207 4.246980 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022904 1.092559 2.726887 38 H 3.222264 2.418969 2.721291 3.771367 3.750353 39 H 3.737021 3.885832 2.128282 3.605525 4.927422 40 H 5.167452 5.066107 3.424094 5.669144 6.472903 41 H 5.614119 5.714874 3.422368 5.378878 7.016228 42 H 4.981452 2.865658 3.744800 6.269324 5.554745 43 H 4.951056 5.404356 7.173268 5.815709 3.496371 44 H 6.468621 4.455866 4.879412 7.253568 7.021091 45 H 6.341202 6.895805 8.601044 6.865362 4.848990 46 H 4.563310 5.029605 6.129366 4.699309 3.712498 47 H 8.288474 8.711144 10.405278 8.628045 6.867636 48 H 7.039485 7.344163 8.494941 7.041083 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790904 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490656 4.159602 6.817214 4.214667 4.792340 22 C 6.646168 7.273232 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890275 7.761987 1.475671 9.244403 9.134914 25 C 4.665159 4.190961 7.298573 5.279302 4.852624 26 C 9.114734 9.126647 2.510810 10.480568 10.494038 27 C 8.058026 7.516592 2.481969 9.365523 8.895326 28 C 10.301106 10.112685 3.780917 11.659908 11.493279 29 C 9.374973 8.680458 3.761655 10.664440 10.047836 30 C 10.420031 9.915773 4.270280 11.745828 11.293778 31 C 11.766766 11.134307 5.706053 13.077631 12.501992 32 H 2.754565 3.834600 4.311215 3.979140 4.803560 33 H 4.136553 4.474144 3.595211 5.461188 5.726722 34 H 2.925509 4.168568 4.665029 4.208037 5.167787 35 H 4.584844 3.832152 4.099946 5.608353 4.993937 36 H 3.407932 2.989435 5.353597 4.192829 3.844905 37 H 4.580521 4.618209 4.323655 5.546487 5.574692 38 H 4.000047 2.889831 4.899356 5.051131 4.203159 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387737 4.640375 7.064544 4.038709 5.153856 43 H 7.562231 8.310135 2.211255 8.906091 9.565533 44 H 5.550385 4.731353 8.028781 6.047008 5.284426 45 H 9.255536 9.529864 2.741096 10.621644 10.869813 46 H 7.277463 6.543039 2.667871 8.542941 7.913556 47 H 11.242527 11.148997 4.656681 12.608926 12.527315 48 H 9.698947 8.749928 4.629152 10.934655 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793828 8.835346 0.000000 24 C 7.815529 2.539695 9.776172 0.000000 25 C 2.088440 7.703357 5.338612 7.996096 0.000000 26 C 8.937133 3.036213 11.083955 1.399895 9.193770 27 C 7.882868 3.763271 9.709790 1.399801 7.701627 28 C 9.963273 4.416396 12.180086 2.421224 10.007240 29 C 9.026206 4.946947 10.938705 2.420743 8.650907 30 C 10.005070 5.212045 12.116559 2.794831 9.762552 31 C 11.234748 6.624042 13.387479 4.230629 10.839732 32 H 4.831019 4.224206 4.836034 5.693069 5.969549 33 H 3.243696 3.828595 6.113499 4.583700 3.882212 34 H 2.647359 4.487334 5.156674 5.919499 4.135013 35 H 6.336090 4.873702 5.751233 4.903369 6.507526 36 H 6.022376 5.793515 4.350087 6.404966 6.493076 37 H 6.910315 4.663003 5.961824 5.391756 7.550938 38 H 3.710498 5.645989 5.099923 5.567271 3.194690 39 H 4.616709 7.252120 3.371122 7.379530 4.215825 40 H 4.696454 8.505543 2.160668 9.964098 6.001003 41 H 5.604502 9.412639 2.142998 9.806284 5.337814 42 H 1.080399 6.909026 4.871737 8.183126 3.147900 43 H 7.603218 1.079780 9.804559 2.944166 8.505572 44 H 3.132249 8.544234 5.901773 8.590511 1.080246 45 H 9.154318 2.749589 11.339721 2.161278 9.635720 46 H 7.196519 4.020898 8.792429 2.144873 6.898367 47 H 10.862855 5.081890 13.177283 3.404603 10.968163 48 H 9.294917 5.885241 11.078796 3.404178 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387756 33 H 5.724547 4.787468 6.794046 6.022763 6.923383 34 H 6.984827 6.322473 8.189314 7.630340 8.475168 35 H 6.201068 4.735821 7.148510 5.915665 7.027970 36 H 7.666700 6.401588 8.731064 7.638420 8.720956 37 H 6.497535 5.640460 7.608549 6.886929 7.780728 38 H 6.924813 5.149673 7.760969 6.221467 7.457383 39 H 8.772273 6.956578 9.650649 8.027886 9.321809 40 H 11.142445 10.192725 12.370522 11.518840 12.544979 41 H 11.187974 9.439857 12.114734 10.513988 11.810248 42 H 9.236973 8.417043 10.346161 9.618852 10.521077 43 H 2.934377 4.300239 4.263923 5.301910 5.288479 44 H 9.791092 8.146057 10.496854 8.975615 10.125477 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236374 3.322798 0.000000 34 H 9.838733 2.599351 1.779409 0.000000 35 H 8.276795 3.058763 4.259730 4.719457 0.000000 36 H 10.007181 2.497064 4.737585 4.538240 1.776550 37 H 9.099191 2.478863 4.892902 4.857138 1.774753 38 H 8.622234 4.034567 2.556310 3.475372 3.465763 39 H 10.471526 4.284514 4.507674 4.623018 3.500530 40 H 13.903432 4.514608 6.141101 4.682139 6.489092 41 H 12.955059 5.776756 6.575483 6.169373 5.545269 42 H 11.799533 4.751274 3.639669 2.544309 6.733410 43 H 6.629438 5.160916 4.660314 5.261524 5.932045 44 H 11.106853 6.907164 4.771388 5.186529 7.116377 45 H 4.584848 6.835914 5.985263 7.040336 6.638604 46 H 4.601287 5.572675 4.241938 5.787938 3.924634 47 H 2.673355 8.952496 7.710931 9.048754 8.151734 48 H 2.675252 8.048000 6.473077 8.134707 6.157083 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968895 4.807085 0.000000 39 H 3.112139 4.660647 2.414705 0.000000 40 H 5.009886 6.209481 6.026408 4.947787 0.000000 41 H 4.499227 6.267752 4.753831 2.497872 4.296042 42 H 6.248786 7.041058 4.525595 5.267591 4.288003 43 H 6.833539 5.631224 6.633603 8.310236 9.343367 44 H 7.179939 8.307799 3.719950 4.594423 6.798933 45 H 7.953373 6.666516 7.480548 9.285827 11.195885 46 H 5.599777 5.074401 4.191335 5.927637 9.422290 47 H 9.703198 8.499239 8.807769 10.712405 13.282492 48 H 7.902972 7.329389 6.275519 7.992185 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055930 0.000000 43 H 10.455581 7.578057 0.000000 44 H 5.572018 4.163240 9.349230 0.000000 45 H 11.632929 9.331824 2.300113 10.314464 0.000000 46 H 8.414609 7.799103 4.763048 7.313949 4.292613 47 H 13.168792 11.199493 4.723376 11.467335 2.457634 48 H 10.448738 9.981432 6.318034 8.882884 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629147 0.0598412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.7529355032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3104.7107612439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-96071.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= -0.000000 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2804 2461. Error on total polarization charges = 0.00593 SCF Done: E(RwB97XD) = -1794.98702714 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 0.000000098 -0.000001792 -0.000001110 2 9 0.000000061 -0.000001145 -0.000000524 3 9 -0.000000048 0.000000896 -0.000000281 4 8 -0.000000109 0.000000756 0.000000082 5 7 -0.000000297 -0.000000740 0.000001199 6 7 0.000000031 -0.000000337 -0.000000766 7 7 0.000000011 0.000000291 0.000001955 8 7 -0.000000024 -0.000000395 0.000002578 9 7 0.000000026 0.000001177 0.000000340 10 6 0.000000062 0.000000114 0.000000062 11 6 0.000000049 -0.000000238 -0.000000831 12 6 0.000000192 -0.000000521 0.000000707 13 6 0.000000036 0.000000261 -0.000000119 14 6 -0.000000017 0.000000565 -0.000001631 15 6 0.000000030 -0.000000401 -0.000000917 16 6 0.000000037 -0.000000580 -0.000000147 17 6 -0.000000164 0.000001339 -0.000000035 18 6 -0.000000015 -0.000000757 -0.000000730 19 6 0.000000010 -0.000000162 -0.000000379 20 6 -0.000000084 0.000001364 -0.000000019 21 6 0.000000317 -0.000000801 0.000002188 22 6 0.000000087 -0.000001529 -0.000000809 23 6 -0.000000030 0.000000714 -0.000000204 24 6 0.000000011 -0.000000318 -0.000000461 25 6 -0.000000010 0.000000224 0.000002586 26 6 0.000000191 -0.000000877 -0.000000595 27 6 -0.000000013 0.000000591 -0.000000197 28 6 0.000000076 -0.000000345 -0.000000512 29 6 0.000000146 0.000000868 0.000000183 30 6 0.000000068 0.000000472 -0.000000095 31 6 -0.000000459 0.000000624 0.000000383 32 1 0.000000047 -0.000000751 -0.000001252 33 1 0.000000015 -0.000000742 0.000000957 34 1 -0.000000059 -0.000001369 0.000000325 35 1 -0.000000021 0.000001084 -0.000001359 36 1 -0.000000051 0.000000916 -0.000001692 37 1 -0.000000068 0.000000361 -0.000002251 38 1 -0.000000024 0.000000935 0.000000887 39 1 -0.000000058 0.000001667 0.000000191 40 1 0.000000051 -0.000000716 -0.000000510 41 1 -0.000000130 0.000002057 0.000000079 42 1 0.000000033 -0.000001524 0.000001598 43 1 0.000000135 -0.000002138 -0.000000942 44 1 -0.000000042 0.000000773 0.000003104 45 1 0.000000080 -0.000001459 -0.000000934 46 1 -0.000000056 0.000000859 -0.000000003 47 1 -0.000000002 -0.000000799 -0.000000524 48 1 -0.000000118 0.000001529 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000867 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 0.000000057 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= -3.50D-11 DEPred=-1.28D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00319 0.00505 0.00653 0.00787 0.01045 Eigenvalues --- 0.01252 0.01336 0.01450 0.01543 0.01839 Eigenvalues --- 0.01995 0.02050 0.02102 0.02124 0.02152 Eigenvalues --- 0.02161 0.02178 0.02192 0.02207 0.02216 Eigenvalues --- 0.02231 0.02246 0.02271 0.02274 0.02286 Eigenvalues --- 0.02310 0.02453 0.02485 0.02517 0.02663 Eigenvalues --- 0.02856 0.03257 0.03619 0.03860 0.04916 Eigenvalues --- 0.05162 0.05347 0.05518 0.05631 0.05682 Eigenvalues --- 0.05809 0.06171 0.06267 0.07056 0.08013 Eigenvalues --- 0.08324 0.08788 0.09379 0.12100 0.14473 Eigenvalues --- 0.15079 0.15215 0.15586 0.15989 0.15999 Eigenvalues --- 0.16001 0.16004 0.16013 0.16017 0.16033 Eigenvalues --- 0.16065 0.16158 0.16184 0.16438 0.17409 Eigenvalues --- 0.18055 0.19696 0.21963 0.22141 0.22795 Eigenvalues --- 0.22837 0.23365 0.23848 0.24079 0.24493 Eigenvalues --- 0.24717 0.24944 0.24992 0.25176 0.25576 Eigenvalues --- 0.25858 0.26080 0.27004 0.27842 0.29008 Eigenvalues --- 0.29620 0.30048 0.31660 0.32034 0.32860 Eigenvalues --- 0.33154 0.33792 0.34176 0.34519 0.34598 Eigenvalues --- 0.34703 0.34800 0.34900 0.35203 0.35473 Eigenvalues --- 0.35499 0.35515 0.35635 0.35661 0.35740 Eigenvalues --- 0.35857 0.36005 0.36126 0.36321 0.37143 Eigenvalues --- 0.40241 0.41467 0.42263 0.43018 0.43183 Eigenvalues --- 0.43963 0.45039 0.46017 0.46530 0.46901 Eigenvalues --- 0.47223 0.47489 0.47839 0.47878 0.48207 Eigenvalues --- 0.48928 0.50092 0.50651 0.52333 0.52889 Eigenvalues --- 0.53660 0.54881 0.56577 0.61346 0.63519 Eigenvalues --- 0.65163 1.00786 1.27872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.52728131D-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= 3.18926374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00000 0.00000 0.00000 3.30117 R2 3.24446 0.00000 0.00000 0.00000 0.00000 3.24446 R3 2.55839 -0.00000 0.00000 -0.00000 -0.00000 2.55839 R4 2.53102 -0.00000 0.00000 0.00000 0.00000 2.53102 R5 2.65474 0.00000 0.00000 0.00000 0.00000 2.65474 R6 1.83740 0.00000 0.00000 0.00000 0.00000 1.83740 R7 2.55677 0.00000 0.00000 0.00000 0.00000 2.55677 R8 2.73745 -0.00000 0.00000 0.00000 0.00000 2.73745 R9 2.53556 -0.00000 0.00000 -0.00000 -0.00000 2.53556 R10 2.44878 -0.00000 0.00000 0.00000 0.00000 2.44878 R11 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R12 2.49853 -0.00000 0.00000 0.00000 0.00000 2.49853 R13 2.49773 0.00000 0.00000 0.00000 0.00000 2.49773 R14 2.56023 0.00000 0.00000 -0.00000 -0.00000 2.56023 R15 2.19131 0.00000 0.00000 0.00000 0.00000 2.19131 R16 2.94578 0.00000 0.00000 0.00000 0.00000 2.94578 R17 2.92694 0.00000 0.00000 -0.00000 -0.00000 2.92693 R18 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 R19 2.89515 -0.00000 0.00000 0.00000 0.00000 2.89515 R20 2.84780 -0.00000 0.00000 0.00000 0.00000 2.84780 R21 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05826 -0.00000 0.00000 0.00000 0.00000 2.05826 R24 2.63307 0.00000 0.00000 0.00000 0.00000 2.63307 R25 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R26 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R29 2.61473 -0.00000 0.00000 0.00000 0.00000 2.61473 R30 2.62744 -0.00000 0.00000 -0.00000 -0.00000 2.62744 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.58401 0.00000 0.00000 0.00000 0.00000 2.58401 R33 2.78861 0.00000 0.00000 0.00000 0.00000 2.78861 R34 2.61949 0.00000 0.00000 -0.00000 -0.00000 2.61949 R35 2.04541 0.00000 0.00000 0.00000 0.00000 2.04541 R36 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R37 2.04673 -0.00000 0.00000 -0.00000 -0.00000 2.04673 R38 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 R39 2.04049 -0.00000 0.00000 -0.00000 -0.00000 2.04049 R40 2.64542 0.00000 0.00000 0.00000 0.00000 2.64542 R41 2.64524 0.00000 0.00000 0.00000 0.00000 2.64524 R42 2.04137 0.00000 0.00000 -0.00000 -0.00000 2.04137 R43 2.61832 -0.00000 0.00000 -0.00000 -0.00000 2.61832 R44 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R45 2.61920 -0.00000 0.00000 -0.00000 -0.00000 2.61920 R46 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R47 2.64454 -0.00000 0.00000 -0.00000 -0.00000 2.64454 R48 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R49 2.64362 -0.00000 0.00000 -0.00000 -0.00000 2.64362 R50 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R51 2.71327 -0.00000 0.00000 -0.00000 -0.00000 2.71327 A1 1.56029 -0.00000 0.00000 0.00000 0.00000 1.56029 A2 1.87675 0.00000 0.00000 -0.00000 -0.00000 1.87675 A3 2.09661 -0.00000 0.00000 0.00000 0.00000 2.09661 A4 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A5 2.26914 -0.00000 0.00000 0.00000 0.00000 2.26914 A6 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A7 1.79092 -0.00000 0.00000 -0.00000 -0.00000 1.79092 A8 1.79008 -0.00000 0.00000 0.00000 0.00000 1.79008 A9 1.87520 0.00000 0.00000 -0.00000 -0.00000 1.87520 A10 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A11 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A12 1.92486 -0.00000 0.00000 0.00000 0.00000 1.92486 A13 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A14 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A15 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A16 1.95851 -0.00000 0.00000 0.00000 0.00000 1.95851 A17 1.85646 -0.00000 0.00000 -0.00000 -0.00000 1.85646 A18 1.92475 0.00000 0.00000 -0.00000 -0.00000 1.92475 A19 1.90193 -0.00000 0.00000 -0.00000 -0.00000 1.90193 A20 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 A21 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A22 1.89768 -0.00000 0.00000 0.00000 0.00000 1.89768 A23 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A24 1.89714 0.00000 0.00000 0.00000 0.00000 1.89714 A25 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94787 A26 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A27 2.14674 -0.00000 0.00000 -0.00000 -0.00000 2.14674 A28 2.10535 0.00000 0.00000 0.00000 0.00000 2.10535 A29 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A30 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A31 1.92881 -0.00000 0.00000 -0.00000 -0.00000 1.92881 A32 1.91944 -0.00000 0.00000 -0.00000 -0.00000 1.91944 A33 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A34 1.89860 0.00000 0.00000 0.00000 0.00000 1.89860 A35 1.89329 0.00000 0.00000 0.00000 0.00000 1.89329 A36 1.98574 0.00000 0.00000 0.00000 0.00000 1.98574 A37 2.11459 0.00000 0.00000 -0.00000 -0.00000 2.11459 A38 2.18284 -0.00000 0.00000 0.00000 0.00000 2.18284 A39 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 A40 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 A41 2.15906 -0.00000 0.00000 -0.00000 -0.00000 2.15906 A42 2.13235 -0.00000 0.00000 -0.00000 -0.00000 2.13235 A43 2.05683 -0.00000 0.00000 -0.00000 -0.00000 2.05683 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00312 -0.00000 0.00000 0.00000 0.00000 2.00312 A46 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 A47 2.20851 0.00000 0.00000 -0.00000 -0.00000 2.20851 A48 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A49 2.11245 -0.00000 0.00000 -0.00000 -0.00000 2.11245 A50 2.12354 0.00000 0.00000 0.00000 0.00000 2.12354 A51 2.06757 0.00000 0.00000 -0.00000 -0.00000 2.06757 A52 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A53 2.09463 -0.00000 0.00000 -0.00000 -0.00000 2.09463 A54 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A55 2.14081 0.00000 0.00000 0.00000 0.00000 2.14081 A56 2.21333 0.00000 0.00000 -0.00000 -0.00000 2.21333 A57 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A58 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A59 2.24955 0.00000 0.00000 -0.00000 -0.00000 2.24954 A60 2.06890 -0.00000 0.00000 -0.00000 -0.00000 2.06890 A61 2.08519 -0.00000 0.00000 -0.00000 -0.00000 2.08519 A62 2.12910 0.00000 0.00000 0.00000 0.00000 2.12910 A63 2.12288 0.00000 0.00000 0.00000 0.00000 2.12288 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 A66 2.00450 0.00000 0.00000 0.00000 0.00000 2.00450 A67 2.12330 -0.00000 0.00000 -0.00000 -0.00000 2.12330 A68 2.15537 0.00000 0.00000 0.00000 0.00000 2.15537 A69 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A70 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A73 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A74 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A75 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A76 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A77 2.09290 0.00000 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0.00000 -0.00001 -0.00001 1.20947 D48 -3.05923 -0.00000 0.00000 -0.00001 -0.00001 -3.05924 D49 0.07891 -0.00000 0.00000 -0.00001 -0.00001 0.07890 D50 1.16216 -0.00000 0.00000 -0.00001 -0.00001 1.16215 D51 -1.98288 -0.00000 0.00000 -0.00001 -0.00001 -1.98289 D52 -0.95619 -0.00000 0.00000 -0.00001 -0.00001 -0.95619 D53 2.18196 -0.00000 0.00000 -0.00001 -0.00001 2.18195 D54 1.11774 0.00000 0.00000 0.00001 0.00001 1.11775 D55 -0.98363 0.00000 0.00000 0.00001 0.00001 -0.98362 D56 -3.07346 0.00000 0.00000 0.00001 0.00001 -3.07345 D57 -1.06823 0.00000 0.00000 0.00001 0.00001 -1.06822 D58 3.11358 0.00000 0.00000 0.00001 0.00001 3.11359 D59 1.02376 0.00000 0.00000 0.00001 0.00001 1.02377 D60 -3.12314 0.00000 0.00000 0.00001 0.00001 -3.12313 D61 1.05867 0.00000 0.00000 0.00001 0.00001 1.05868 D62 -1.03115 0.00000 0.00000 0.00001 0.00001 -1.03114 D63 1.92871 -0.00000 0.00000 -0.00000 -0.00000 1.92871 D64 -1.21800 -0.00000 0.00000 -0.00001 -0.00001 -1.21800 D65 -2.17720 -0.00000 0.00000 -0.00000 -0.00000 -2.17721 D66 0.95927 -0.00000 0.00000 -0.00001 -0.00001 0.95926 D67 -0.10617 -0.00000 0.00000 -0.00000 -0.00000 -0.10618 D68 3.03030 -0.00000 0.00000 -0.00001 -0.00001 3.03030 D69 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D70 3.13350 -0.00000 0.00000 -0.00000 -0.00000 3.13350 D71 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 D72 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D73 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D74 0.01398 0.00000 0.00000 0.00000 0.00000 0.01398 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13084 -0.00000 0.00000 0.00000 0.00000 -3.13084 D77 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D78 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D79 0.00309 -0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13672 -0.00000 0.00000 0.00000 0.00000 -3.13672 D81 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00081 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D86 -3.12285 0.00000 0.00000 0.00000 0.00000 -3.12285 D87 3.13061 0.00000 0.00000 0.00000 0.00000 3.13062 D88 0.00369 -0.00000 0.00000 0.00000 0.00000 0.00369 D89 -2.93290 -0.00000 0.00000 0.00001 0.00001 -2.93289 D90 0.21053 -0.00000 0.00000 0.00001 0.00001 0.21053 D91 0.22428 -0.00000 0.00000 0.00001 0.00001 0.22428 D92 -2.91548 -0.00000 0.00000 0.00000 0.00000 -2.91548 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00081 0.00000 0.00000 -0.00000 -0.00000 0.00081 D95 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D98 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D99 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D101 -3.12977 -0.00000 0.00000 -0.00000 -0.00000 -3.12977 D102 0.02609 -0.00000 0.00000 -0.00000 -0.00000 0.02609 D103 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D104 -3.11733 -0.00000 0.00000 0.00000 0.00000 -3.11733 D105 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D106 -0.00864 -0.00000 0.00000 0.00000 0.00000 -0.00864 D107 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D108 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D109 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D110 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D111 3.12258 -0.00000 0.00000 -0.00000 -0.00000 3.12258 D112 -0.01218 0.00000 0.00000 -0.00000 -0.00000 -0.01218 D113 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D114 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D115 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D116 0.00159 0.00000 0.00000 0.00000 0.00000 0.00159 D117 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D118 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D119 3.13281 0.00000 0.00000 -0.00000 -0.00000 3.13281 D120 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D121 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D122 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D123 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13939 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 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=-1.552863D-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) 1.7469 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7169 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3538 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3394 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4048 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9723 -DE/DX = 0.0 ! ! R7 R(5,7) 1.353 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4486 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3418 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2958 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3787 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3222 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3217 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3548 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5588 -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) 1.532 -DE/DX = 0.0 ! ! R20 R(11,15) 1.507 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0939 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3934 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3947 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0926 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3837 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3904 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3674 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3862 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3851 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0804 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3999 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3998 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0802 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0837 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3994 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3989 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4358 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3979 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.53 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1267 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4397 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.0121 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.959 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6122 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5638 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4408 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9538 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5883 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2862 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3769 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.1552 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3408 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.2144 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3671 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2799 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.9723 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4678 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7604 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.7291 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6511 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6981 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6045 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3478 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9993 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6276 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3728 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1107 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5124 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9758 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9392 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7818 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4773 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7745 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1572 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.0677 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3042 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9898 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.705 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1748 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8475 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9762 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7703 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.6863 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.538 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2955 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0347 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6697 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4629 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5238 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0134 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5256 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6593 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8146 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0966 -DE/DX = 0.0 ! ! A58 A(1,22,43) 121.0087 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8894 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.539 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4725 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9885 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6321 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3213 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0465 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8494 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.656 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4937 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7399 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3674 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8878 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6733 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9117 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.415 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7159 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3685 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9144 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7744 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3402 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8853 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0477 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9048 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0473 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9427 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9554 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3949 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8675 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3371 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.8997 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.1441 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -42.6625 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 78.5476 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.9332 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.6608 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.1676 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.2082 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.5672 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.5395 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.0848 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7257 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.0218 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2416 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.4198 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8437 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3327 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9417 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0633 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1468 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1076 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.5658 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8834 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3936 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4786 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8549 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.845 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.3156 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4347 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.4716 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.3109 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.9388 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.2357 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.6036 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3539 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8445 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.5499 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.2285 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.4581 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.1475 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.531 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6298 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0242 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.2973 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.2816 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.5209 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.5862 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.6113 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.7858 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.0167 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0423 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3574 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0957 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2046 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3958 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6575 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9422 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6581 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0801 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5069 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.7865 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.7448 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.9618 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.0834 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.6231 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.086 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.5365 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.8964 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2739 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.6589 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.801 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1563 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3839 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8076 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.09 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.177 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7205 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0465 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9748 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5771 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4442 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2335 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.926 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3711 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2116 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -168.0422 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.0628 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 12.8504 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -167.0446 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9926 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0461 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1105 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.943 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.901 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.153 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.078 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.868 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3227 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4948 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5726 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6099 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4276 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4951 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4702 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.6072 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2838 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8925 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9106 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6981 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0812 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8302 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9973 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0913 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1136 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9319 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.4969 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3214 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.2143 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9677 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.8739 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751548 -1.717609 2.594862 2 9 0 -3.548882 -0.960031 1.777153 3 9 0 -6.994218 -0.946772 -1.385120 4 8 0 -0.814731 0.224322 -1.276509 5 7 0 -2.100888 2.015152 0.698649 6 7 0 1.550641 -1.061465 0.252431 7 7 0 -1.835308 2.723431 -0.423126 8 7 0 -3.641113 3.568928 0.632040 9 7 0 8.615205 1.016033 -1.665432 10 6 0 -1.510277 -0.227867 -0.142810 11 6 0 -0.881168 -1.590433 0.278637 12 6 0 -1.349920 0.812079 0.993758 13 6 0 -2.997592 -0.431976 -0.467431 14 6 0 -0.814180 -2.562925 -0.903287 15 6 0 0.483996 -1.421573 0.894139 16 6 0 -3.942757 -0.784135 0.493870 17 6 0 -3.470352 -0.264291 -1.768847 18 6 0 2.651109 -0.991329 1.079925 19 6 0 -5.287147 -0.962648 0.219559 20 6 0 -4.810682 -0.434011 -2.097298 21 6 0 -3.184564 2.525707 1.303046 22 6 0 2.406356 -1.310054 2.386943 23 6 0 -5.698077 -0.780111 -1.091659 24 6 0 3.944752 -0.575512 0.504435 25 6 0 -2.785565 3.642713 -0.415873 26 6 0 5.143234 -0.716544 1.213983 27 6 0 3.977272 -0.024062 -0.781756 28 6 0 6.345935 -0.307036 0.661189 29 6 0 5.175256 0.386857 -1.344808 30 6 0 6.365636 0.248599 -0.623060 31 6 0 7.609864 0.672973 -1.200400 32 1 0 -1.538172 -2.008874 1.046694 33 1 0 -0.293291 1.071687 1.084117 34 1 0 -1.708857 0.423957 1.946042 35 1 0 -0.148207 -2.172058 -1.673122 36 1 0 -1.807159 -2.710117 -1.334742 37 1 0 -0.434975 -3.531409 -0.568733 38 1 0 -0.996050 1.174839 -1.371531 39 1 0 -2.754130 -0.000374 -2.537220 40 1 0 -5.985245 -1.232216 1.001573 41 1 0 -5.166319 -0.301491 -3.111708 42 1 0 -3.592556 2.113091 2.214393 43 1 0 3.089863 -1.315505 3.222833 44 1 0 -2.856071 4.391346 -1.191442 45 1 0 5.145771 -1.161730 2.202972 46 1 0 3.049071 0.078167 -1.331576 47 1 0 7.270709 -0.420678 1.215325 48 1 0 5.193835 0.815770 -2.340306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442553 0.000000 3 F 8.742502 4.676589 0.000000 4 O 4.605632 4.266513 6.290415 0.000000 5 N 5.066116 3.480169 6.087673 2.960156 0.000000 6 N 2.560480 5.323552 8.701112 3.096109 4.795659 7 N 5.960110 4.620114 6.403919 2.831146 1.352985 8 N 7.148121 4.672393 5.975265 4.776755 2.188824 9 N 9.352005 12.795360 15.734842 9.471101 11.019154 10 C 3.850979 2.894517 5.668665 1.404825 2.467389 11 C 2.836694 3.124045 6.368027 2.390864 3.829409 12 C 3.657736 2.930788 6.372654 2.405410 1.448594 13 C 5.008647 2.370847 4.132818 2.418723 2.855216 14 C 3.924680 4.151220 6.406012 2.812124 5.018028 15 C 1.746906 4.154135 7.832250 3.017842 4.304755 16 C 5.227050 1.353844 3.587265 3.733065 3.357146 17 C 6.243279 3.614462 3.609800 2.744716 3.627648 18 C 2.535912 6.239150 9.955439 4.363786 5.636113 19 C 6.532831 2.334025 2.342933 4.863088 4.387376 20 C 7.389343 4.108552 2.353285 4.132157 4.599859 21 C 5.930220 3.536647 5.813588 4.191251 1.341759 22 C 1.716892 5.996601 10.135641 5.113764 5.850007 23 C 7.487791 3.589080 1.339357 4.989001 4.894739 24 C 3.983820 7.610665 11.107174 5.144334 6.580199 25 C 7.092866 5.155314 6.302029 4.038599 2.088036 26 C 4.711249 8.713744 12.414753 6.525728 7.759190 27 C 4.967388 8.004189 11.026742 4.823874 6.579819 28 C 6.084897 9.978937 13.511340 7.437213 8.760295 29 C 6.286412 9.363297 12.242397 5.992580 7.731062 30 C 6.763060 10.272268 13.434856 7.210080 8.749266 31 C 8.194840 11.664054 14.694792 8.436876 9.985316 32 H 2.779295 2.382561 6.067142 3.302696 4.078059 33 H 3.339793 3.899622 7.421168 2.561735 2.075119 34 H 3.325788 2.308601 6.396138 3.350247 2.059510 35 H 4.385405 4.993796 6.960757 2.518768 5.193360 36 H 4.793104 3.972441 5.478823 3.098263 5.152584 37 H 3.834846 4.670288 7.097219 3.840661 5.928395 38 H 5.210819 4.581357 6.362345 0.972311 2.492476 39 H 6.448019 4.490700 4.494592 2.324037 3.867805 40 H 6.939637 2.571278 2.606877 5.834842 5.072021 41 H 8.342152 5.191410 2.595902 4.751921 5.411333 42 H 5.804331 3.104378 5.821560 4.844601 2.128883 43 H 2.454333 6.803623 11.093146 6.153129 6.663984 44 H 8.041788 6.158716 6.757017 4.640948 3.128744 45 H 4.446546 8.707410 12.660961 7.039567 8.054168 46 H 4.890843 7.367159 10.095594 3.866957 5.864793 47 H 6.788564 10.847585 14.509556 8.485257 9.696754 48 H 7.106885 9.825582 12.351825 6.130607 7.992919 6 7 8 9 10 6 N 0.000000 7 N 5.123130 0.000000 8 N 6.966990 2.255920 0.000000 9 N 7.609353 10.661695 12.728432 0.000000 10 C 3.196924 2.982345 4.422274 10.314604 0.000000 11 C 2.488813 4.473508 5.861843 10.037638 1.558840 12 C 3.531712 2.428255 3.602863 10.315842 1.548867 13 C 4.647675 3.362954 4.198832 11.763885 1.535951 14 C 3.030255 5.405443 6.924479 10.114499 2.552523 15 C 1.295839 4.929037 6.479994 8.866222 2.545058 16 C 5.505690 4.193476 4.365689 12.868783 2.575219 17 C 5.470962 3.662079 4.526255 12.153625 2.547002 18 C 1.378657 6.015524 7.783868 6.865634 4.403985 19 C 6.838581 5.090718 4.838879 14.168407 3.864707 20 C 6.810385 4.650284 4.984044 13.510868 3.841248 21 C 6.032724 2.199831 1.321740 12.260731 3.532125 22 C 2.313047 6.492857 7.965930 7.770600 4.786522 23 C 7.377646 5.257635 5.110418 14.436945 4.329314 24 C 2.455896 6.719560 8.645116 5.390219 5.504283 25 C 6.432620 1.322165 1.354817 11.765985 4.084399 26 C 3.735007 7.950698 9.791256 4.831918 6.808003 27 C 2.834481 6.439209 8.540971 4.834574 5.528380 28 C 4.871456 8.791598 10.712846 3.509026 7.897642 29 C 4.217421 7.446951 9.579241 3.511682 6.820487 30 C 5.066254 8.568561 10.617669 2.595391 7.904914 31 C 6.467857 9.696381 11.761331 1.159592 9.225345 32 H 3.327041 4.964208 5.975464 10.936030 2.141887 33 H 2.939749 2.716220 4.201012 9.323326 2.162232 34 H 3.962212 3.304017 3.918043 10.953518 2.197183 35 H 2.797724 5.326783 7.104442 9.325308 2.824353 36 H 4.063495 5.509562 6.830667 11.073356 2.769549 37 H 3.273776 6.411330 7.882637 10.187626 3.500154 38 H 3.758184 2.000491 4.091738 9.617059 1.934365 39 H 5.238236 3.568297 4.854984 11.447920 2.707789 40 H 7.574955 5.907528 5.355604 15.011351 4.726909 41 H 7.550665 5.241590 5.596610 13.919698 4.710246 42 H 6.354492 3.227528 2.150735 12.856360 3.920762 43 H 3.355149 7.339164 8.710680 7.736964 5.802740 44 H 7.158004 2.101002 2.148895 11.966937 4.924218 45 H 4.091408 8.409894 10.102291 5.634197 7.118832 46 H 2.460311 5.628486 7.797420 5.654458 4.721703 47 H 5.835833 9.771872 11.632929 3.488634 8.887487 48 H 4.849656 7.531507 9.719621 3.493040 7.131851 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.525449 2.529342 0.000000 14 C 1.532049 3.908510 3.081916 0.000000 15 C 1.506993 2.891777 3.867122 2.493729 0.000000 16 C 3.173290 3.085546 1.393359 3.860588 4.490287 17 C 3.557347 3.645105 1.394742 3.617757 4.905880 18 C 3.671235 4.389526 5.883452 4.290835 2.217207 19 C 4.450871 4.387573 2.448597 4.881507 5.828529 20 C 4.735341 4.804606 2.437983 4.682944 6.160972 21 C 4.826765 2.529446 3.452164 6.031650 5.404308 22 C 3.915530 4.533655 6.174231 4.771493 2.436466 23 C 5.073160 5.078435 2.793470 5.202535 6.524791 24 C 4.936655 5.495307 7.011510 5.345926 3.583926 25 C 5.612031 3.472840 4.080527 6.529462 6.168723 26 C 6.158894 6.674297 8.317523 6.586557 4.723121 27 C 5.213674 5.677196 6.993849 5.423892 4.118815 28 C 7.350134 7.783907 9.412273 7.668367 5.971498 29 C 6.574612 6.944611 8.260492 6.691001 5.503747 30 C 7.530689 7.903254 9.389220 7.715760 6.299608 31 C 8.911128 9.225585 10.690009 9.029055 7.717009 32 H 1.093918 2.827723 2.628514 2.152571 2.111246 33 H 2.842760 1.091800 3.461438 4.175106 2.618513 34 H 2.742823 1.089183 2.866760 4.223812 3.053045 35 H 2.164460 4.178689 3.549729 1.090386 2.748407 36 H 2.171207 4.246980 2.712800 1.092624 3.446396 37 H 2.164373 4.705783 4.022904 1.092559 2.726887 38 H 3.222264 2.418969 2.721291 3.771367 3.750353 39 H 3.737021 3.885832 2.128282 3.605525 4.927422 40 H 5.167452 5.066107 3.424094 5.669144 6.472903 41 H 5.614119 5.714874 3.422368 5.378878 7.016228 42 H 4.981452 2.865658 3.744800 6.269324 5.554745 43 H 4.951056 5.404356 7.173268 5.815709 3.496371 44 H 6.468621 4.455866 4.879412 7.253568 7.021091 45 H 6.341202 6.895805 8.601044 6.865362 4.848990 46 H 4.563310 5.029605 6.129366 4.699309 3.712498 47 H 8.288474 8.711144 10.405278 8.628045 6.867636 48 H 7.039485 7.344163 8.494941 7.041083 6.135954 16 17 18 19 20 16 C 0.000000 17 C 2.369239 0.000000 18 C 6.623100 6.790904 0.000000 19 C 1.383654 2.782481 7.984795 0.000000 20 C 2.755001 1.390384 8.129186 2.423695 0.000000 21 C 3.490656 4.159602 6.817214 4.214667 4.792340 22 C 6.646168 7.273232 1.367401 8.000514 8.541750 23 C 2.365389 2.384830 8.629560 1.386173 1.385123 24 C 7.890275 7.761987 1.475671 9.244403 9.134914 25 C 4.665159 4.190961 7.298573 5.279302 4.852624 26 C 9.114734 9.126647 2.510810 10.480568 10.494038 27 C 8.058026 7.516592 2.481969 9.365523 8.895326 28 C 10.301106 10.112685 3.780917 11.659908 11.493279 29 C 9.374973 8.680458 3.761655 10.664440 10.047836 30 C 10.420031 9.915773 4.270280 11.745828 11.293778 31 C 11.766766 11.134307 5.706053 13.077631 12.501992 32 H 2.754565 3.834600 4.311215 3.979140 4.803560 33 H 4.136553 4.474144 3.595211 5.461188 5.726722 34 H 2.925509 4.168568 4.665029 4.208037 5.167787 35 H 4.584844 3.832152 4.099946 5.608353 4.993937 36 H 3.407932 2.989435 5.353597 4.192829 3.844905 37 H 4.580521 4.618209 4.323655 5.546487 5.574692 38 H 4.000047 2.889831 4.899356 5.051131 4.203159 39 H 3.348824 1.083062 6.578931 3.865485 2.147319 40 H 2.151812 3.864815 8.640068 1.082384 3.408773 41 H 3.838000 2.163553 8.897070 3.398392 1.083083 42 H 3.387737 4.640375 7.064544 4.038709 5.153856 43 H 7.562231 8.310135 2.211255 8.906091 9.565533 44 H 5.550385 4.731353 8.028781 6.047008 5.284426 45 H 9.255536 9.529864 2.741096 10.621644 10.869813 46 H 7.277463 6.543039 2.667871 8.542941 7.913556 47 H 11.242527 11.148997 4.656681 12.608926 12.527315 48 H 9.698947 8.749928 4.629152 10.934655 10.085205 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 4.793828 8.835346 0.000000 24 C 7.815529 2.539695 9.776172 0.000000 25 C 2.088440 7.703357 5.338612 7.996096 0.000000 26 C 8.937133 3.036213 11.083955 1.399895 9.193770 27 C 7.882868 3.763271 9.709790 1.399801 7.701627 28 C 9.963273 4.416396 12.180086 2.421224 10.007240 29 C 9.026206 4.946947 10.938705 2.420743 8.650907 30 C 10.005070 5.212045 12.116559 2.794831 9.762552 31 C 11.234748 6.624042 13.387479 4.230629 10.839732 32 H 4.831019 4.224206 4.836034 5.693069 5.969549 33 H 3.243696 3.828595 6.113499 4.583700 3.882212 34 H 2.647359 4.487334 5.156674 5.919499 4.135013 35 H 6.336090 4.873702 5.751233 4.903369 6.507526 36 H 6.022376 5.793515 4.350087 6.404966 6.493076 37 H 6.910315 4.663003 5.961824 5.391756 7.550938 38 H 3.710498 5.645989 5.099923 5.567271 3.194690 39 H 4.616709 7.252120 3.371122 7.379530 4.215825 40 H 4.696454 8.505543 2.160668 9.964098 6.001003 41 H 5.604502 9.412639 2.142998 9.806284 5.337814 42 H 1.080399 6.909026 4.871737 8.183126 3.147900 43 H 7.603218 1.079780 9.804559 2.944166 8.505572 44 H 3.132249 8.544234 5.901773 8.590511 1.080246 45 H 9.154318 2.749589 11.339721 2.161278 9.635720 46 H 7.196519 4.020898 8.792429 2.144873 6.898367 47 H 10.862855 5.081890 13.177283 3.404603 10.968163 48 H 9.294917 5.885241 11.078796 3.404178 8.681352 26 27 28 29 30 26 C 0.000000 27 C 2.412877 0.000000 28 C 1.385557 2.787961 0.000000 29 C 2.786742 1.386019 2.424046 0.000000 30 C 2.408421 2.409110 1.399433 1.398943 0.000000 31 C 3.720789 3.722479 2.454271 2.455613 1.435799 32 H 6.807297 6.140263 8.074900 7.518572 8.387756 33 H 5.724547 4.787468 6.794046 6.022763 6.923383 34 H 6.984827 6.322473 8.189314 7.630340 8.475168 35 H 6.201068 4.735821 7.148510 5.915665 7.027970 36 H 7.666700 6.401588 8.731064 7.638420 8.720956 37 H 6.497535 5.640460 7.608549 6.886929 7.780728 38 H 6.924813 5.149673 7.760969 6.221467 7.457383 39 H 8.772273 6.956578 9.650649 8.027886 9.321809 40 H 11.142445 10.192725 12.370522 11.518840 12.544979 41 H 11.187974 9.439857 12.114734 10.513988 11.810248 42 H 9.236973 8.417043 10.346161 9.618852 10.521077 43 H 2.934377 4.300239 4.263923 5.301910 5.288479 44 H 9.791092 8.146057 10.496854 8.975615 10.125477 45 H 1.084572 3.401217 2.132602 3.871141 3.385787 46 H 3.390716 1.083656 3.871538 2.148518 3.395681 47 H 2.147949 3.871997 1.084061 3.405483 2.155631 48 H 3.870856 2.148121 3.405437 1.084126 2.154933 31 32 33 34 35 31 C 0.000000 32 H 9.794300 0.000000 33 H 8.236374 3.322798 0.000000 34 H 9.838733 2.599351 1.779409 0.000000 35 H 8.276795 3.058763 4.259730 4.719457 0.000000 36 H 10.007181 2.497064 4.737585 4.538240 1.776550 37 H 9.099191 2.478863 4.892902 4.857138 1.774753 38 H 8.622234 4.034567 2.556310 3.475372 3.465763 39 H 10.471526 4.284514 4.507674 4.623018 3.500530 40 H 13.903432 4.514608 6.141101 4.682139 6.489092 41 H 12.955059 5.776756 6.575483 6.169373 5.545269 42 H 11.799533 4.751274 3.639669 2.544309 6.733410 43 H 6.629438 5.160916 4.660314 5.261524 5.932045 44 H 11.106853 6.907164 4.771388 5.186529 7.116377 45 H 4.584848 6.835914 5.985263 7.040336 6.638604 46 H 4.601287 5.572675 4.241938 5.787938 3.924634 47 H 2.673355 8.952496 7.710931 9.048754 8.151734 48 H 2.675252 8.048000 6.473077 8.134707 6.157083 36 37 38 39 40 36 H 0.000000 37 H 1.773184 0.000000 38 H 3.968895 4.807085 0.000000 39 H 3.112139 4.660647 2.414705 0.000000 40 H 5.009886 6.209481 6.026408 4.947787 0.000000 41 H 4.499227 6.267752 4.753831 2.497872 4.296042 42 H 6.248786 7.041058 4.525595 5.267591 4.288003 43 H 6.833539 5.631224 6.633603 8.310236 9.343367 44 H 7.179939 8.307799 3.719950 4.594423 6.798933 45 H 7.953373 6.666516 7.480548 9.285827 11.195885 46 H 5.599777 5.074401 4.191335 5.927637 9.422290 47 H 9.703198 8.499239 8.807769 10.712405 13.282492 48 H 7.902972 7.329389 6.275519 7.992185 11.846276 41 42 43 44 45 41 H 0.000000 42 H 6.055930 0.000000 43 H 10.455581 7.578057 0.000000 44 H 5.572018 4.163240 9.349230 0.000000 45 H 11.632929 9.331824 2.300113 10.314464 0.000000 46 H 8.414609 7.799103 4.763048 7.313949 4.292613 47 H 13.168792 11.199493 4.723376 11.467335 2.457634 48 H 10.448738 9.981432 6.318034 8.882884 4.955219 46 47 48 46 H 0.000000 47 H 4.955580 0.000000 48 H 2.482259 4.299386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2832961 0.0629147 0.0598412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09268 -24.86165 -24.84829 -19.27870 -14.55836 Alpha occ. eigenvalues -- -14.49515 -14.46476 -14.45834 -14.45606 -10.40797 Alpha occ. eigenvalues -- -10.40342 -10.39120 -10.38198 -10.37972 -10.36116 Alpha occ. eigenvalues -- -10.36021 -10.35469 -10.35243 -10.34716 -10.34586 Alpha occ. eigenvalues -- -10.33795 -10.33452 -10.33113 -10.32935 -10.32761 Alpha occ. eigenvalues -- -10.32507 -10.32439 -10.32386 -10.31837 -10.31786 Alpha occ. eigenvalues -- -10.29393 -8.11235 -6.06140 -6.05775 -6.05471 Alpha occ. eigenvalues -- -1.34787 -1.33874 -1.20358 -1.14518 -1.08572 Alpha occ. eigenvalues -- -1.02165 -1.01342 -0.98717 -0.98376 -0.96044 Alpha occ. eigenvalues -- -0.93193 -0.91462 -0.90273 -0.87706 -0.87022 Alpha occ. eigenvalues -- -0.86918 -0.84946 -0.83212 -0.77489 -0.75648 Alpha occ. eigenvalues -- -0.73994 -0.73886 -0.73663 -0.72542 -0.70587 Alpha occ. eigenvalues -- -0.69902 -0.68641 -0.66421 -0.65556 -0.64396 Alpha occ. eigenvalues -- -0.63874 -0.63425 -0.61675 -0.61280 -0.59443 Alpha occ. eigenvalues -- -0.58969 -0.58148 -0.57180 -0.56768 -0.56290 Alpha occ. eigenvalues -- -0.55844 -0.55046 -0.54363 -0.54017 -0.53420 Alpha occ. eigenvalues -- -0.52943 -0.52678 -0.52494 -0.52074 -0.51478 Alpha occ. eigenvalues -- -0.50488 -0.49465 -0.49119 -0.48245 -0.47891 Alpha occ. eigenvalues -- -0.46618 -0.46158 -0.45912 -0.45303 -0.45251 Alpha occ. eigenvalues -- -0.45013 -0.44818 -0.44450 -0.43864 -0.43450 Alpha occ. eigenvalues -- -0.41798 -0.41394 -0.38865 -0.38050 -0.37871 Alpha occ. eigenvalues -- -0.37588 -0.36493 -0.36003 -0.35579 -0.35029 Alpha occ. eigenvalues -- -0.34479 -0.32937 -0.30510 Alpha virt. eigenvalues -- -0.00129 0.03546 0.04825 0.05171 0.05939 Alpha virt. eigenvalues -- 0.06705 0.07882 0.11027 0.11108 0.11686 Alpha virt. eigenvalues -- 0.15146 0.15731 0.16990 0.17851 0.18239 Alpha virt. eigenvalues -- 0.19277 0.19704 0.20159 0.20743 0.21802 Alpha virt. eigenvalues -- 0.21934 0.22452 0.22590 0.22936 0.23981 Alpha virt. eigenvalues -- 0.24374 0.24524 0.24859 0.25605 0.25986 Alpha virt. eigenvalues -- 0.26228 0.26956 0.27527 0.28118 0.28432 Alpha virt. eigenvalues -- 0.28951 0.29341 0.29689 0.30883 0.31838 Alpha virt. eigenvalues -- 0.32461 0.32672 0.33221 0.34269 0.34807 Alpha virt. eigenvalues -- 0.36345 0.37272 0.37721 0.37837 0.39479 Alpha virt. eigenvalues -- 0.40342 0.40882 0.41787 0.42752 0.44107 Alpha virt. eigenvalues -- 0.44939 0.45468 0.46171 0.47721 0.48124 Alpha virt. eigenvalues -- 0.50851 0.51310 0.51684 0.52657 0.55817 Alpha virt. eigenvalues -- 0.56140 0.57399 0.57774 0.58343 0.59313 Alpha virt. eigenvalues -- 0.59418 0.59626 0.60063 0.60784 0.61713 Alpha virt. eigenvalues -- 0.61824 0.62357 0.62533 0.62722 0.63964 Alpha virt. eigenvalues -- 0.64178 0.65028 0.65170 0.65853 0.65980 Alpha virt. eigenvalues -- 0.66116 0.66611 0.67109 0.67439 0.68020 Alpha virt. eigenvalues -- 0.68716 0.68737 0.69478 0.69790 0.70668 Alpha virt. eigenvalues -- 0.71361 0.72463 0.72850 0.73282 0.73615 Alpha virt. eigenvalues -- 0.74021 0.74166 0.74295 0.74492 0.75604 Alpha virt. eigenvalues -- 0.76342 0.77632 0.78835 0.79574 0.80239 Alpha virt. eigenvalues -- 0.80755 0.81319 0.82313 0.82501 0.83646 Alpha virt. eigenvalues -- 0.84484 0.84964 0.85981 0.86324 0.86668 Alpha virt. eigenvalues -- 0.86908 0.87497 0.87661 0.88450 0.89092 Alpha virt. eigenvalues -- 0.89495 0.90290 0.90386 0.90818 0.91373 Alpha virt. eigenvalues -- 0.91862 0.92101 0.92564 0.93482 0.94004 Alpha virt. eigenvalues -- 0.94605 0.95146 0.95850 0.96041 0.96129 Alpha virt. eigenvalues -- 0.96756 0.97194 0.97768 0.98363 0.99086 Alpha virt. eigenvalues -- 1.00033 1.01193 1.01606 1.02564 1.03411 Alpha virt. eigenvalues -- 1.03505 1.04345 1.05912 1.05965 1.06520 Alpha virt. eigenvalues -- 1.07258 1.07650 1.08115 1.09637 1.10294 Alpha virt. eigenvalues -- 1.11702 1.12401 1.12870 1.14976 1.16503 Alpha virt. eigenvalues -- 1.17640 1.19370 1.20361 1.21108 1.21660 Alpha virt. eigenvalues -- 1.23056 1.23540 1.24406 1.24764 1.25670 Alpha virt. eigenvalues -- 1.26694 1.27327 1.28943 1.29624 1.30026 Alpha virt. eigenvalues -- 1.30849 1.30977 1.31781 1.33457 1.34926 Alpha virt. eigenvalues -- 1.35641 1.36627 1.37096 1.38998 1.39496 Alpha virt. eigenvalues -- 1.40116 1.40818 1.42502 1.43082 1.43929 Alpha virt. eigenvalues -- 1.44568 1.45180 1.45300 1.45881 1.46108 Alpha virt. eigenvalues -- 1.46383 1.46913 1.47629 1.48130 1.49360 Alpha virt. eigenvalues -- 1.50824 1.51162 1.51494 1.52448 1.53296 Alpha virt. eigenvalues -- 1.53984 1.55519 1.56386 1.57081 1.58288 Alpha virt. eigenvalues -- 1.59755 1.60031 1.60632 1.61441 1.62807 Alpha virt. eigenvalues -- 1.65159 1.66798 1.68446 1.70542 1.71091 Alpha virt. eigenvalues -- 1.72461 1.73625 1.75579 1.76783 1.78433 Alpha virt. eigenvalues -- 1.80048 1.81184 1.82938 1.83295 1.83712 Alpha virt. eigenvalues -- 1.84347 1.85023 1.85692 1.86484 1.87699 Alpha virt. eigenvalues -- 1.88348 1.88674 1.89052 1.89697 1.89992 Alpha virt. eigenvalues -- 1.90245 1.91156 1.92945 1.93611 1.94145 Alpha virt. eigenvalues -- 1.95193 1.96525 1.97042 1.97986 1.99434 Alpha virt. eigenvalues -- 1.99768 2.00449 2.00637 2.01499 2.01614 Alpha virt. eigenvalues -- 2.02163 2.02309 2.03260 2.03954 2.04718 Alpha virt. eigenvalues -- 2.05185 2.06041 2.06287 2.06710 2.08183 Alpha virt. eigenvalues -- 2.08886 2.08991 2.10528 2.11949 2.13323 Alpha virt. eigenvalues -- 2.13563 2.14398 2.14649 2.15066 2.16505 Alpha virt. eigenvalues -- 2.16906 2.17750 2.18604 2.19093 2.20118 Alpha virt. eigenvalues -- 2.20517 2.21142 2.22909 2.23641 2.24323 Alpha virt. eigenvalues -- 2.26081 2.26790 2.28839 2.29858 2.30746 Alpha virt. eigenvalues -- 2.31676 2.32586 2.32872 2.33672 2.34107 Alpha virt. eigenvalues -- 2.35399 2.35582 2.36137 2.36718 2.37519 Alpha virt. eigenvalues -- 2.38172 2.39106 2.39359 2.40730 2.41319 Alpha virt. eigenvalues -- 2.43205 2.43570 2.43892 2.45304 2.45958 Alpha virt. eigenvalues -- 2.47070 2.48181 2.48363 2.49268 2.49566 Alpha virt. eigenvalues -- 2.50501 2.52282 2.53490 2.53971 2.54784 Alpha virt. eigenvalues -- 2.56064 2.57039 2.57182 2.58091 2.58506 Alpha virt. eigenvalues -- 2.58976 2.60693 2.61716 2.62135 2.63781 Alpha virt. eigenvalues -- 2.64559 2.65551 2.66099 2.66394 2.66817 Alpha virt. eigenvalues -- 2.67088 2.67729 2.68262 2.69444 2.69898 Alpha virt. eigenvalues -- 2.70148 2.72288 2.73121 2.74143 2.74227 Alpha virt. eigenvalues -- 2.75305 2.76786 2.77420 2.78048 2.78366 Alpha virt. eigenvalues -- 2.80120 2.81455 2.83155 2.83900 2.84448 Alpha virt. eigenvalues -- 2.85281 2.86433 2.87807 2.88541 2.90846 Alpha virt. eigenvalues -- 2.91509 2.92227 2.92805 2.94521 2.97148 Alpha virt. eigenvalues -- 2.98097 2.99868 2.99905 3.01862 3.03164 Alpha virt. eigenvalues -- 3.05451 3.06175 3.10082 3.13117 3.13675 Alpha virt. eigenvalues -- 3.14221 3.15354 3.17395 3.18824 3.21228 Alpha virt. eigenvalues -- 3.22171 3.26400 3.27630 3.27921 3.28236 Alpha virt. eigenvalues -- 3.32601 3.34036 3.35222 3.39264 3.40268 Alpha virt. eigenvalues -- 3.44328 3.44975 3.47424 3.48754 3.54436 Alpha virt. eigenvalues -- 3.55303 3.56057 3.56510 3.58589 3.60670 Alpha virt. eigenvalues -- 3.62639 3.64822 3.65741 3.87019 3.89158 Alpha virt. eigenvalues -- 3.92777 4.04487 4.11895 4.14806 4.17039 Alpha virt. eigenvalues -- 4.17358 4.18757 4.22639 4.23767 4.24084 Alpha virt. eigenvalues -- 4.26120 4.27858 4.31718 4.36533 4.40550 Alpha virt. eigenvalues -- 4.45274 4.45598 4.50185 4.51267 4.52524 Alpha virt. eigenvalues -- 4.52786 4.57095 4.60994 4.68738 4.72546 Alpha virt. eigenvalues -- 4.72611 4.84664 4.94928 4.99797 5.40079 Alpha virt. eigenvalues -- 5.80629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.362446 -0.000080 -0.000000 0.000017 0.000031 -0.083961 2 F -0.000080 9.111938 -0.000001 0.000014 -0.000939 -0.000000 3 F -0.000000 -0.000001 9.085138 0.000000 -0.000000 -0.000000 4 O 0.000017 0.000014 0.000000 8.213587 -0.004900 0.003372 5 N 0.000031 -0.000939 -0.000000 -0.004900 6.741404 0.000015 6 N -0.083961 -0.000000 -0.000000 0.003372 0.000015 6.847659 7 N -0.000001 -0.000005 -0.000000 -0.014610 0.269264 0.000002 8 N 0.000000 0.000010 -0.000000 -0.000011 -0.076939 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002372 0.001033 0.000000 0.228293 -0.041112 -0.003034 11 C -0.060277 -0.005979 -0.000000 -0.063378 0.003560 -0.062700 12 C 0.002673 -0.002004 -0.000000 -0.043438 0.236531 -0.003597 13 C -0.000187 -0.058176 0.000028 -0.056405 -0.011093 0.000050 14 C 0.002882 0.000085 -0.000000 -0.002231 -0.000080 -0.005172 15 C 0.304265 -0.000007 0.000000 -0.003151 0.000340 0.458796 16 C -0.000061 0.269861 0.003224 0.002962 -0.000279 -0.000002 17 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-0.000002 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000167 0.366267 0.004943 -0.000034 20 C 0.000002 -0.000055 -0.027041 0.004764 0.375871 0.000005 21 C 0.000000 0.001042 0.000000 0.000003 0.000000 0.394350 22 C -0.000055 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002643 -0.026726 -0.032261 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000312 0.000022 -0.000000 0.000000 0.005289 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004066 -0.000170 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000000 0.000496 -0.000017 -0.000000 -0.000000 -0.000046 34 H -0.000007 0.000121 -0.000034 -0.000000 0.000000 0.001375 35 H -0.025802 -0.000144 0.000044 0.000000 -0.000000 0.000000 36 H -0.026782 -0.000046 0.000016 -0.000001 -0.000002 -0.000000 37 H 0.562445 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.347806 -0.000442 -0.000000 0.000001 -0.000016 39 H 0.000007 -0.000442 0.519325 0.000008 -0.003916 0.000000 40 H 0.000000 -0.000000 0.000008 0.507250 -0.000098 0.000011 41 H 0.000000 0.000001 -0.003916 -0.000098 0.520914 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000011 -0.000000 0.474755 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000087 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028368 0.000000 -0.000019 0.000103 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000481 -0.000000 -0.000000 5 N 0.000000 0.004638 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003708 -0.000000 0.000012 0.015014 0.000001 -0.000003 7 N 0.000000 -0.046234 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.038538 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000539 0.000513 10 C 0.000000 0.000004 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000030 0.000000 0.000000 -0.000057 0.000000 0.000000 12 C 0.000000 -0.000122 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000001 -0.000000 -0.000000 15 C 0.002184 -0.000000 -0.000001 -0.000340 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000012 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005314 0.000000 -0.009376 -0.009528 -0.000149 -0.000146 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005743 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.365962 -0.000000 0.004348 0.000613 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005362 0.000000 -0.034156 -0.037132 0.002283 0.002474 25 C 0.000000 0.405667 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002427 -0.000000 0.374900 0.004123 -0.026979 0.000462 27 C -0.000178 0.000000 0.004302 0.378145 0.000490 -0.026695 28 C 0.000085 -0.000000 -0.031047 0.000409 0.380622 0.003560 29 C 0.000002 -0.000000 0.000470 -0.032504 0.003509 0.381551 30 C -0.000000 -0.000000 0.003116 0.003200 -0.037092 -0.038368 31 C 0.000000 0.000000 -0.000191 -0.000168 -0.004152 -0.004335 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000039 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000101 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 0.000002 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 0.475178 -0.000000 0.001842 -0.000008 -0.000001 0.000000 44 H -0.000000 0.499712 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001842 -0.000000 0.547618 -0.000120 -0.003834 0.000013 46 H -0.000008 -0.000000 -0.000120 0.513444 0.000012 -0.003681 47 H -0.000001 0.000000 -0.003834 0.000012 0.519310 -0.000121 48 H 0.000000 0.000000 0.000013 -0.003681 -0.000121 0.518214 Mulliken charges: 1 1 S 0.267526 2 F -0.308420 3 F -0.299707 4 O -0.580969 5 N -0.276183 6 N -0.444315 7 N -0.322107 8 N -0.491882 9 N -0.492697 10 C 0.245676 11 C -0.131399 12 C -0.103134 13 C -0.006938 14 C -0.357947 15 C 0.046908 16 C 0.335345 17 C -0.146329 18 C 0.248941 19 C -0.243860 20 C -0.189221 21 C 0.260978 22 C -0.382468 23 C 0.372157 24 C 0.069135 25 C 0.206286 26 C -0.155626 27 C -0.146789 28 C -0.119866 29 C -0.115217 30 C 0.051748 31 C 0.257675 32 H 0.141968 33 H 0.186677 34 H 0.165362 35 H 0.163112 36 H 0.132652 37 H 0.134369 38 H 0.347063 39 H 0.158430 40 H 0.174331 41 H 0.161240 42 H 0.188301 43 H 0.187880 44 H 0.169219 45 H 0.142125 46 H 0.167850 47 H 0.165558 48 H 0.166562 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.267526 2 F -0.308420 3 F -0.299707 4 O -0.233907 5 N -0.276183 6 N -0.444315 7 N -0.322107 8 N -0.491882 9 N -0.492697 10 C 0.245676 11 C 0.010569 12 C 0.248905 13 C -0.006938 14 C 0.072186 15 C 0.046908 16 C 0.335345 17 C 0.012101 18 C 0.248941 19 C -0.069529 20 C -0.027981 21 C 0.449279 22 C -0.194588 23 C 0.372157 24 C 0.069135 25 C 0.375505 26 C -0.013501 27 C 0.021061 28 C 0.045692 29 C 0.051344 30 C 0.051748 31 C 0.257675 Electronic spatial extent (au): = 17279.0478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5118 Y= -2.9437 Z= 4.3932 Tot= 6.9514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.9024 YY= -189.1410 ZZ= -167.1806 XY= -4.9600 XZ= 24.0993 YZ= -5.8420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4944 YY= 11.2670 ZZ= 33.2274 XY= -4.9600 XZ= 24.0993 YZ= -5.8420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -543.1091 YYY= 16.0009 ZZZ= -44.6434 XYY= 9.6951 XXY= -142.3758 XXZ= 203.1774 XZZ= -30.4179 YZZ= 16.0846 YYZ= -35.8529 XYZ= 19.8959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24862.3246 YYYY= -2841.2551 ZZZZ= -1934.3051 XXXY= -638.5346 XXXZ= 1514.3187 YYYX= 372.6230 YYYZ= 96.1987 ZZZX= 33.4146 ZZZY= 180.9633 XXYY= -3838.1713 XXZZ= -3366.3895 YYZZ= -789.4571 XXYZ= 86.3196 YYXZ= 54.4511 ZZXY= -25.3992 N-N= 3.104710761244D+03 E-N=-1.041006933977D+04 KE= 1.781660487887D+03 I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 19 00:55:30 2023. Job cpu time: 2 days 8 hours 13 minutes 27.0 seconds. Elapsed time: 0 days 14 hours 4 minutes 17.3 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1